MonarchInit/C3PO huggingface dataset:
Compound: PC(18:3(9Z,12Z,15Z)/20:3(5Z,8Z,11Z))
SMILES: C([C@@](COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)(OC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(18:3(9Z,12Z,15Z)/20:2(11Z,14Z))
SMILES: C([C@@](COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)(OC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: 17alpha-hydroxypregnenolone 3-sulfate
SMILES: C1[C@@]2([C@]3(CC[C@]4(C)[C@](CC[C@]4([C@@]3(CC=C2C[C@H](C1)OS(O)(=O)=O)[H])[H])(C(C)=O)O)[H])C
Compound: 18-hydroxycortisol
SMILES: [H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(CO)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
Compound: beta-Vatirenene
SMILES: CC1CC=CC2=CCC(=C(C)C)CC12C
Compound: PC(P-18:1(9Z)/18:2(9Z,12Z))
SMILES: C([C@@](CO/C=C\CCCCCC/C=C\CCCCCCCC)(OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(P-18:1(9Z)/18:3(9Z,12Z,15Z))
SMILES: C([C@@](CO/C=C\CCCCCC/C=C\CCCCCCCC)(OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(P-18:1(9Z)/18:3(6Z,9Z,12Z))
SMILES: C([C@@](CO/C=C\CCCCCC/C=C\CCCCCCCC)(OC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(P-18:1(9Z)/18:4(6Z,9Z,12Z,15Z))
SMILES: C([C@@](CO/C=C\CCCCCC/C=C\CCCCCCCC)(OC(CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(P-18:1(9Z)/20:2(11Z,14Z))
SMILES: C([C@](CO/C=C\CCCCCC/C=C\CCCCCCCC)([H])OC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O)OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(P-18:1(9Z)/20:3(8Z,11Z,14Z))
SMILES: C([C@](CO/C=C\CCCCCC/C=C\CCCCCCCC)([H])OC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(P-18:1(9Z)/20:3(5Z,8Z,11Z))
SMILES: C([C@@](CO/C=C\CCCCCC/C=C\CCCCCCCC)(OC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(P-18:1(9Z)/20:4(5Z,8Z,11Z,14Z))
SMILES: C([C@@](CO/C=C\CCCCCC/C=C\CCCCCCCC)(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: 1-Hydroxy-2-pentanone
SMILES: CCCC(CO)=O
Compound: 1-H-Inden-1-one,2,3-dihydro-3,3,5,6-tetramethyl
SMILES: C=1C=2C(CC(C2C=C(C1C)C)(C)C)=O
Compound: PC(P-18:1(9Z)/20:4(8Z,11Z,14Z,17Z))
SMILES: C([C@@](CO/C=C\CCCCCC/C=C\CCCCCCCC)(OC(CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(P-18:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z))
SMILES: C(C(CO/C=C\CCCCCC/C=C\CCCCCCCC)OC(CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(P-18:1(9Z)/22:2(13Z,16Z))
SMILES: C([C@@](CO/C=C\CCCCCC/C=C\CCCCCCCC)(OC(CCCCCCCCCCC/C=C\C/C=C\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(P-18:1(9Z)/24:0)
SMILES: C([C@@](CO/C=C\CCCCCC/C=C\CCCCCCCC)(OC(CCCCCCCCCCCCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: Benzylalcohol alpha-isobutyl-2,4,6-trimethyl(1-mestyl-3-methyl-1-butanol)
SMILES: C=1(C(=CC(=CC1C)C)C)C(C)CC(C)C
Compound: 1-Methylcyclohexanol
SMILES: CC1(O)CCCCC1
Compound: 1,2,3,4,Tetrahydro-1,5,7-trimethylnapthalene
SMILES: C1=C(C=C2C(=C1C)CCCC2C)C
Compound: Cadalene
SMILES: CC1=CC2=C(C=CC(=C2C=C1)C)C(C)C
Compound: PC(P-18:1(9Z)/24:1(15Z))
SMILES: C([C@](CO/C=C\CCCCCC/C=C\CCCCCCCC)([H])OC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)OP([O-])(=O)OCC[N+](C)(C)C
Compound: Putreanine
SMILES: C(C[NH3+])CCNCCC(O)=O
Compound: lanthionine ketimine
SMILES: OC(=O)C1CSCC(=N1)C(O)=O
Compound: Methyl bisnorbiotinyl ketone
SMILES: C1(N[C@@]2([C@](N1)([C@@H](SC2)CCC(C)=O)[H])[H])=O
Compound: Bisnorbiotin
SMILES: S1[C@@H](CCC(O)=O)[C@]2(NC(=O)N[C@]2(C1)[H])[H]
Compound: SM(d18:0/14:0)
SMILES: CCCCCCCCCCCCCCC[C@H]([C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(CCCCCCCCCCCCC)=O)O
Compound: SM(d18:0/18:0)
SMILES: CCCCCCCCCCCCCCC[C@H]([C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(CCCCCCCCCCCCCCCCC)=O)O
Compound: 4-heptanone
SMILES: O=C(CCC)CCC
Compound: 5-Hydroxydopamine
SMILES: OC1=C(O)C=C(CCN)C=C1O
Compound: 5C-aglycone
SMILES: C1(C(=C(C(C=2C=CC=CC12)=O)CCC(C)C(=O)O)C)=O
Compound: 3-Methyluridine
SMILES: OCC1OC(N2C(=O)N(C)C(=O)C=C2)C(O)C1O
Compound: SM(d18:0/24:1(15Z))
SMILES: C(/C=C\CCCCCCCCCCCCCC(N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](CCCCCCCCCCCCCCC)O)=O)CCCCCCC
Compound: 2-methyl-3-[(2E)-5-carboxy-3-methylpent-2-enyl]-1,4-naphthoquinone
SMILES: C(CC/C(=C/CC=1C(C=2C=CC=CC2C(C1C)=O)=O)/C)(=O)O
Compound: SM(d18:0/22:0)
SMILES: CCCCCCCCCCCCCCC[C@H]([C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(CCCCCCCCCCCCCCCCCCCCC)=O)O
Compound: SM(d18:0/20:0)
SMILES: CCCCCCCCCCCCCCC[C@H]([C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(CCCCCCCCCCCCCCCCCCC)=O)O
Compound: Arginine vasopressin 1-8
SMILES: C1=CC=C(C=C1)C[C@@H]2C(N[C@H](CCC(=N)O)C(NC(CC(=N)O)C(N[C@@H](CSSCC(N)C(N[C@H](CC3=CC=C(C=C3)O)C(N2)=O)=O)C(=O)N4CCC[C@@H]4C(=O)N[C@H](CCCNC(N)=N)C(O)=O)=O)=O)=O
Compound: 2,6-Dimethoxybenzoic acid
SMILES: O=C(O)C1=C(OC)C=CC=C1OC
Compound: iberin
SMILES: N(CCCS(C)=O)=C=S
Compound: PC(24:0/P-18:1(11Z))
SMILES: C(C(COC(CCCCCCCCCCCCCCCCCCCCCCC)=O)O/C=C\CCCCCCCC/C=C\CCCCCC)OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(24:0/P-18:1(9Z))
SMILES: C(C(COC(CCCCCCCCCCCCCCCCCCCCCCC)=O)O/C=C\CCCCCC/C=C\CCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(24:1(15Z)/18:0)
SMILES: C([C@@](COC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(24:1(15Z)/18:1(11Z))
SMILES: C([C@@](COC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)(OC(CCCCCCCCC/C=C\CCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: Ursodeoxycholic acid 3-sulfate
SMILES: C1C[C@@H](CC2C[C@H](O)[C@]3([C@@]4(CC[C@H]([C@@H](CCC(=O)O)C)[C@@]4(C)CC[C@@]3([C@@]12C)[H])[H])[H])OS(=O)(=O)O
Compound: PC(24:1(15Z)/18:3(6Z,9Z,12Z))
SMILES: C([C@@](COC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)(OC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(24:1(15Z)/18:3(9Z,12Z,15Z))
SMILES: C([C@@](COC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)(OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(24:1(15Z)/18:1(9Z))
SMILES: C([C@@](COC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)(OC(CCCCCCC/C=C\CCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(P-18:1(9Z)/18:1(11Z))
SMILES: C([C@@](CO/C=C\CCCCCC/C=C\CCCCCCCC)(OC(CCCCCCCCC/C=C\CCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(P-18:1(9Z)/18:1(9Z))
SMILES: C([C@](CO/C=C\CCCCCC/C=C\CCCCCCCC)([H])OC(CCCCCCC/C=C\CCCCCCCC)=O)OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(P-18:1(9Z)/16:0)
SMILES: C([C@](CO/C=C\CCCCCC/C=C\CCCCCCCC)([H])OC(CCCCCCCCCCCCCCC)=O)OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(P-18:1(9Z)/16:1(9Z))
SMILES: C([C@](CO/C=C\CCCCCC/C=C\CCCCCCCC)([H])OC(CCCCCCC/C=C\CCCCCC)=O)OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(P-18:1(9Z)/18:0)
SMILES: C([C@@](CO/C=C\CCCCCC/C=C\CCCCCCCC)(OC(CCCCCCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(P-18:1(9Z)/14:0)
SMILES: C(C(CO/C=C\CCCCCC/C=C\CCCCCCCC)OC(CCCCCCCCCCCCC)=O)OP([O-])(=O)OCC[N+](C)(C)C
Compound: 2-Pentylthiophene
SMILES: C=1C=CSC1CCCCC
Compound: Deoxypyridinoline
SMILES: C=1C(=C(C(=C[N+]1CCCC[C@@H](C(=O)O)N)O)C[C@@H](C(=O)O)N)CC[C@@H](C(=O)[O-])N
Compound: 3,4-dimethylthiophene
SMILES: CC1=CSC=C1C
Compound: PC(14:0/20:4(8Z,11Z,14Z,17Z))
SMILES: C([C@@](COC(CCCCCCCCCCCCC)=O)(OC(CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(14:0/20:3(8Z,11Z,14Z))
SMILES: C([C@@](COC(CCCCCCCCCCCCC)=O)(OC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(14:0/22:4(7Z,10Z,13Z,16Z))
SMILES: C([C@@](COC(CCCCCCCCCCCCC)=O)(OC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(14:0/22:2(13Z,16Z))
SMILES: C([C@@](COC(CCCCCCCCCCCCC)=O)(OC(CCCCCCCCCCC/C=C\C/C=C\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(14:0/22:1(13Z))
SMILES: C([C@@](COC(CCCCCCCCCCCCC)=O)(OC(CCCCCCCCCCC/C=C\CCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(14:0/20:3(5Z,8Z,11Z))
SMILES: C([C@@](COC(CCCCCCCCCCCCC)=O)(OC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(14:0/20:2(11Z,14Z))
SMILES: C([C@@](COC(CCCCCCCCCCCCC)=O)(OC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: coprostanol
SMILES: [C@]1([C@@H](CCCC(C)C)C)([C@]2(CC[C@@]3([C@]4(CC[C@@H](C[C@]4(CC[C@]3([C@@]2(CC1)[H])[H])[H])O)C)[H])C)[H]
Compound: PC(14:0/20:1(11Z))
SMILES: C([C@@](COC(CCCCCCCCCCCCC)=O)(OC(CCCCCCCCC/C=C\CCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(14:0/18:3(6Z,9Z,12Z))
SMILES: C([C@@](COC(CCCCCCCCCCCCC)=O)(OC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: Sphingosine 1-phosphate (d19:1-P)
SMILES: C(CCCCCCCCCCCC[C@]([C@](COP(O)(=O)O)(N)[H])(O)[H])CCC
Compound: PC(18:3(6Z,9Z,12Z)/P-16:0)
SMILES: C(C(COC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)O/C=C\CCCCCCCCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C
Compound: epietiocholanolone
SMILES: [C@@H]1(CC[C@@]2([C@]3(CC[C@@]4(C(CC[C@]4([C@@]3(CC[C@@]2(C1)[H])[H])[H])=O)C)[H])C)O
Compound: PC(14:0/14:1(9Z))
SMILES: C([C@@](COC(CCCCCCCCCCCCC)=O)(OC(CCCCCCC/C=C\CCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: 2,4-dimethylfuran
SMILES: CC1=CC(C)=CO1
Compound: PA(18:1(11Z)/18:1(9Z))
SMILES: C([C@@](COC(CCCCCCCCC/C=C\CCCCCC)=O)(OC(CCCCCCC/C=C\CCCCCCCC)=O)[H])OP(O)(=O)O
Compound: PA(18:1(11Z)/18:1(11Z))
SMILES: C([C@@](COC(CCCCCCCCC/C=C\CCCCCC)=O)(OC(CCCCCCCCC/C=C\CCCCCC)=O)[H])OP(O)(=O)O
Compound: PC(18:3(6Z,9Z,12Z)/22:0)
SMILES: C([C@@](COC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCCCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PA(16:0/18:1(11Z))
SMILES: C([C@@](COC(CCCCCCCCCCCCCCC)=O)(OC(CCCCCCCCC/C=C\CCCCCC)=O)[H])OP(O)(=O)O
Compound: 5-Androstenetriol
SMILES: [C@@H]1(CC[C@@]2([C@]3(CC[C@@]4([C@H]([C@@H](C[C@]4([C@@]3(CC=C2C1)[H])[H])O)O)C)[H])C)O
Compound: PC(18:3(9Z,12Z,15Z)/16:0)
SMILES: C([C@@](COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(18:3(6Z,9Z,12Z)/P-18:0)
SMILES: C(C(COC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)O/C=C\CCCCCCCCCCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(18:3(6Z,9Z,12Z)/P-18:1(11Z))
SMILES: C(C(COC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)O/C=C\CCCCCCCC/C=C\CCCCCC)OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(18:3(6Z,9Z,12Z)/P-18:1(9Z))
SMILES: C(C(COC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)O/C=C\CCCCCC/C=C\CCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(18:3(9Z,12Z,15Z)/14:0)
SMILES: C([C@@](COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)(OC(CCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: 5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone-O-glucuronide-O-methyl
SMILES: C=1(C=C(C=C(C1)O)CC2OC(CC2)=O)OC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)OC)O)O)O
Compound: 5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone-O-sulphate-O-methyl
SMILES: C=1(C=C(C=C(C1)O)CC2OC(CC2)=O)OS(=O)(=O)OC
Compound: PC(18:3(6Z,9Z,12Z)/14:0)
SMILES: C([C@@](COC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: methyl propenyl ketone
SMILES: O=C(C=CC)C
Compound: PC(18:2(9Z,12Z)/P-18:1(9Z))
SMILES: C(C(COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)O/C=C\CCCCCC/C=C\CCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(18:2(9Z,12Z)/P-18:1(11Z))
SMILES: C(C(COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)O/C=C\CCCCCCCC/C=C\CCCCCC)OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(18:2(9Z,12Z)/P-18:0)
SMILES: C(C(COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)O/C=C\CCCCCCCCCCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(18:3(6Z,9Z,12Z)/16:1(9Z))
SMILES: C([C@@](COC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCC/C=C\CCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(18:3(6Z,9Z,12Z)/16:0)
SMILES: C([C@@](COC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: N-methylnorsalsolinol
SMILES: CN1CCC2=CC(O)=C(O)C=C2C1
Compound: PC(18:3(6Z,9Z,12Z)/18:1(11Z))
SMILES: C([C@@](COC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCC/C=C\CCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(18:3(6Z,9Z,12Z)/18:0)
SMILES: C([C@@](COC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: 5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-4'-O-glucuronide
SMILES: C=1(C=C(C=C(C1O[C@H]2O[C@H]([C@@H]([C@H]([C@@H]2O)O)O)C(O)=O)O)CC3OC(CC3)=O)OC
Compound: S-Decyl GSH
SMILES: CCCCCCCCCCSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O
Compound: 5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide
SMILES: C=1(C=C(C=C(C1O)O[C@H]2O[C@H]([C@@H]([C@H]([C@@H]2O)O)O)C(O)=O)CC3OC(CC3)=O)OC
Compound: 5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-O-methyl-O-sulphate
SMILES: C=1(C=C(C=C(C1O)O)CC2OC(CC2)=O)OCOS(=O)(=O)O
Compound: Sinapinic acid-O-sulphate
SMILES: COC1=CC(/C=C/C(OS(=O)(=O)O)=O)=CC(OC)=C1O
Compound: trans-isoeugenol-O-glucuronide
SMILES: COC1=CC(/C=C/C)=CC=C1OC2[C@@H]([C@H]([C@@H]([C@H](O2)C(O)=O)O)O)O
Compound: urolithin A 8-O-glucuronide
SMILES: [C@H]1(O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)C(=O)O)OC=2C=CC=3C=4C(OC(C3C2)=O)=CC(=CC4)O
Compound: Vanillic acid-4-O-glucuronide
SMILES: COC1=CC(=CC=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(O)=O)O)O)C)C(O)=O
Compound: Vanilloylglycine
SMILES: COC1=C(C=CC(=C1)C(=O)NCC(=O)O)O
Compound: PC(18:3(6Z,9Z,12Z)/18:3(6Z,9Z,12Z))
SMILES: C([C@@](COC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(18:3(6Z,9Z,12Z)/18:2(9Z,12Z))
SMILES: C([C@@](COC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(18:3(6Z,9Z,12Z)/18:3(9Z,12Z,15Z))
SMILES: C([C@@](COC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(18:3(6Z,9Z,12Z)/20:1(11Z))
SMILES: C([C@@](COC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCC/C=C\CCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: butyl hexanoate
SMILES: CCCCCC(=O)OCCCC
Compound: PC(18:3(6Z,9Z,12Z)/20:0)
SMILES: C([C@@](COC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(18:3(6Z,9Z,12Z)/20:3(5Z,8Z,11Z))
SMILES: C([C@@](COC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(18:3(6Z,9Z,12Z)/20:2(11Z,14Z))
SMILES: C([C@@](COC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(18:3(6Z,9Z,12Z)/20:3(8Z,11Z,14Z))
SMILES: C([C@@](COC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: CE(16:2)
SMILES: C1[C@@H](CC=2[C@](C1)([C@@]3([C@@](CC2)([C@]4([C@@](CC3)(C)C(CC4)[C@@H](CCCC(C)C)C)[H])[H])[H])C)OC(=O)CCCCCCC/C=C/C/C=C/CCC
Compound: CE(15:1)
SMILES: C1[C@@H](CC=2[C@](C1)([C@@]3([C@@](CC2)([C@]4([C@@](CC3)(C)C(CC4)[C@@H](CCCC(C)C)C)[H])[H])[H])C)OC(=O)CCCCCCC/C=C/CCCCC
Compound: bicyclo-PGE2
SMILES: CCCCC1[C@H]2CC(=O)[C@H](C/C=C\CCCC(O)=O)[C@H]2CCC1=O
Compound: Tetranor 12-HETE
SMILES: CCCCC/C=C\C[C@H](O)/C=C/C=C\CCC(O)=O
Compound: 9-HEPE
SMILES: C(\CC)=C\C/C=C\C/C=C\CC(/C=C/C=C\CCCC(=O)O)O
Compound: PC(18:2(9Z,12Z)/20:2(11Z,14Z))
SMILES: C([C@@](COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: 5-[(alpha-D-glucopyranosyl-(1->2)-beta-D-galactopyranosyl)oxy]-L-lysine
SMILES: O([C@@H]1[C@@H](O)[C@@H](O)[C@H](O[C@H]1OC(CC[C@H](N)C(O)=O)CN)CO)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO
Compound: PC(18:2(9Z,12Z)/20:1(11Z))
SMILES: C([C@@](COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCC/C=C\CCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: 3,5-Diiodothyronine
SMILES: IC1=CC(CC(N)C(O)=O)=CC(I)=C1OC2=CC=C(O)C=C2
Compound: PC(18:2(9Z,12Z)/18:4(6Z,9Z,12Z,15Z))
SMILES: C([C@@](COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(18:2(9Z,12Z)/18:3(9Z,12Z,15Z))
SMILES: C([C@@](COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(18:2(9Z,12Z)/18:3(6Z,9Z,12Z))
SMILES: C([C@@](COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(18:2(9Z,12Z)/20:4(8Z,11Z,14Z,17Z))
SMILES: C([C@@](COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(18:2(9Z,12Z)/20:3(8Z,11Z,14Z))
SMILES: C([C@@](COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: gamma-Glu-Phe
SMILES: C(=O)([C@@H](NC(=O)CC[C@@H](C(=O)O)N)CC=1C=CC=CC1)O
Compound: PC(14:0/22:5(4Z,7Z,10Z,13Z,16Z))
SMILES: C([C@@](COC(CCCCCCCCCCCCC)=O)(OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(14:0/22:5(7Z,10Z,13Z,16Z,19Z))
SMILES: C([C@@](COC(CCCCCCCCCCCCC)=O)(OC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(18:2(9Z,12Z)/22:1(13Z))
SMILES: C([C@@](COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCCCC/C=C\CCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(14:0/P-18:1(11Z))
SMILES: C(C(COC(CCCCCCCCCCCCC)=O)O/C=C\CCCCCCCC/C=C\CCCCCC)OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(14:0/P-18:1(9Z))
SMILES: C(C(COC(CCCCCCCCCCCCC)=O)O/C=C\CCCCCC/C=C\CCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(14:1(9Z)/14:0)
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCC)=O)(OC(CCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(18:2(9Z,12Z)/24:0)
SMILES: C([C@@](COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCCCCCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: S-Glutathionyl-L-cysteine
SMILES: OC([C@H](CCC(N[C@H](C(NCC(O)=O)=O)CSSC[C@@H](C(=O)O)N)=O)N)=O
Compound: PC(14:0/P-18:0)
SMILES: C(C(COC(CCCCCCCCCCCCC)=O)O/C=C\CCCCCCCCCCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(18:2(9Z,12Z)/P-16:0)
SMILES: C(C(COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)O/C=C\CCCCCCCCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(18:1(9Z)/24:1(15Z))
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCCCCCC)=O)(OC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(18:1(9Z)/P-16:0)
SMILES: C(C(COC(CCCCCCC/C=C\CCCCCCCC)=O)O/C=C\CCCCCCCCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(18:1(9Z)/P-18:0)
SMILES: C(C(COC(CCCCCCC/C=C\CCCCCCCC)=O)O/C=C\CCCCCCCCCCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(18:1(9Z)/P-18:1(11Z))
SMILES: C(C(COC(CCCCCCC/C=C\CCCCCCCC)=O)O/C=C\CCCCCCCC/C=C\CCCCCC)OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(18:1(9Z)/P-18:1(9Z))
SMILES: C(C(COC(CCCCCCC/C=C\CCCCCCCC)=O)O/C=C\CCCCCC/C=C\CCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(18:2(9Z,12Z)/18:1(9Z))
SMILES: C([C@@](COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCC/C=C\CCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: theaspirane
SMILES: CC1CCC2(O1)C(C)=CCCC2(C)C
Compound: PC(18:2(9Z,12Z)/18:1(11Z))
SMILES: C([C@@](COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCC/C=C\CCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(18:2(9Z,12Z)/20:3(5Z,8Z,11Z))
SMILES: C([C@@](COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(18:2(9Z,12Z)/16:1(9Z))
SMILES: C([C@@](COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCC/C=C\CCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(18:2(9Z,12Z)/14:1(9Z))
SMILES: C([C@@](COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCC/C=C\CCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(18:1(9Z)/18:4(6Z,9Z,12Z,15Z))
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCCCCCC)=O)(OC(CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(18:1(9Z)/18:1(11Z))
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCCCCCC)=O)(OC(CCCCCCCCC/C=C\CCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: Alpha-Linolenoyl ethanolamide
SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)NCCO
Compound: 12(13)Ep-9-KODE
SMILES: C(CC1C(/C=C/C(CCCCCCCC(O)=O)=O)O1)CCC
Compound: PGF2a ethanolamide
SMILES: O[C@@H]1[C@@H]([C@H]([C@H](O)C1)/C=C/[C@@H](O)CCCCC)C/C=C/CCCC(NCCO)=O
Compound: Cervonoyl ethanolamide
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(OCCO)=O
Compound: O-methoxycatechol-O-sulphate
SMILES: C=1(C=CC=CC1OC)OS(=O)(=O)O
Compound: Neomenthol-glucuronide
SMILES: C1(C(CCC(C1)C)C(C)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(O)=O)O)O)O
Compound: N-acetyl-S-(N-allylthiocarbamoyl)-L-cysteine
SMILES: CC(=O)NC(CSC(=S)NCC=C)C(=O)O
Compound: Pyrogallol-2-O-glucuronide
SMILES: C=1(C(=CC=CC1O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
Compound: Pyrogallol-1-O-sulphate
SMILES: C=1(C(=C(C=CC1)O)O)OS(=O)(=O)O
Compound: Sinapinic acid-O-glucuronide isomer
SMILES: COC1=CC(/C=C/C(O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)=O)=CC(OC)=C1O
Compound: Pyrogallol-2-O-sulphate
SMILES: C=1(C(=CC=CC1O)O)OS(=O)(=O)O
Compound: PC(18:1(9Z)/22:2(13Z,16Z))
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCCCCCC)=O)(OC(CCCCCCCCCCC/C=C\C/C=C\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(18:1(9Z)/20:4(8Z,11Z,14Z,17Z))
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCCCCCC)=O)(OC(CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: 1-oleoyl-2-[(8Z,11Z,14Z)-icosatrienoyl]-sn-glycero-3-phosphocholine
SMILES: P(OC[C@@H](COC(CCCCCCC/C=C\CCCCCCCC)=O)OC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(=O)(OCC[N+](C)(C)C)[O-]
Compound: PC(18:1(9Z)/20:2(11Z,14Z))
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCCCCCC)=O)(OC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: Menthol-glucoronide
SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)C2C(CCC(C2)C)C(C)C
Compound: Indole-3-carboxilic acid-O-sulphate
SMILES: C1=CC=CC=2NC=C(C12)C(OS(=O)(=O)O)=O
Compound: Indole-3-acetic-acid-O-glucuronide
SMILES: C1=CC=CC=2NC=C(C12)CC(O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(O)=O)O)O)O)=O
Compound: Hydroxymethoxyphenylcarboxylic acid-O-sulphate
SMILES: C=1(C=CC(=CC1O)OC)C(OS(=O)(=O)O)O
Compound: methylgallic acid-O-sulphate
SMILES: O(C(=O)C1=C(C(O)=C(O)C(O)=C1)C)S(=O)(=O)O
Compound: cis-4-Octenedioic acid
SMILES: OC(CC/C=C\CCC(O)=O)=O
Compound: m-tyramine
SMILES: OC=1C=C(CCN)C=CC1
Compound: 5a-Tetrahydrocortisol
SMILES: C1[C@H](C[C@]2([C@](C1)([C@@]3([C@@](CC2)([C@]4([C@](C[C@@H]3O)([C@](CC4)(C(=O)CO)O)C)[H])[H])[H])C)[H])O
Compound: DG(24:1(15Z)/14:0/0:0)
SMILES: C([C@@](COC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)(OC(CCCCCCCCCCCCC)=O)[H])O
Compound: DG(24:1(15Z)/14:1(9Z)/0:0)
SMILES: C([C@@](COC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)(OC(CCCCCCC/C=C\CCCC)=O)[H])O
Compound: Methyl (methylthio)methyl disulfide
SMILES: CSCSSC
Compound: Metanephrine
SMILES: O(C)C1=C(O)C=CC(C(O)CNC)=C1
Compound: Melanin
SMILES: O=C1C(=O)C2=C3C(NC=C3C=4C(=O)C(=O)C(C)=C5NC=C2C54)=C1C
Compound: Ganglioside GM2 (d18:1/26:0)
SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)O[C@@]4(C[C@@H]([C@H](C(O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC
Compound: Ganglioside GD3 (d18:1/16:0)
SMILES: [C@]1(C[C@@H]([C@H](C(O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)(C(=O)O)O[C@@H]([C@@H](O)C2O[C@@](C[C@@H]([C@H]2NC(=O)C)O)(O[C@@H]3[C@H]([C@@H](O[C@@H]([C@@H]3O)CO)O[C@H]4[C@@H]([C@H]([C@@H](O[C@@H]4CO)OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)CCCCCCCCCCCCCCC)O)O)O)C(=O)O)CO
Compound: Ganglioside GD2 (d18:1/24:0)
SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)O[C@@]4(C[C@@H]([C@H](C(O4)[C@@H]([C@@H](CO)O[C@@]5(C[C@@H]([C@H](C(O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)O)O)OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC
Compound: 1,3-Octadiene
SMILES: CCCC/C=C/C=C
Compound: Canavaninosuccinate
SMILES: C(C(N)C(O)=O)CONC(=N)NC(CC(O)=O)C(O)=O
Compound: Nicotinamide N-oxide
SMILES: O=C(N)C1=C[N+]([O-])=CC=C1
Compound: 4-methoxytyramine
SMILES: COC1=C(O)C=C(CCN)C=C1
Compound: Gestrinone
SMILES: O[C@@]1([C@@]2([C@]([C@]3(C(C=C2)=C4C(CC3)=CC(=O)CC4)[H])(CC1)[H])CC)C#C
Compound: 3-Methoxy-4-Hydroxyphenylglycol sulfate
SMILES: S(OC(CO)C1=CC(OC)=C(O)C=C1)(O)(=O)=O
Compound: 3-Hydroxyfluorene
SMILES: C1=CC=C2C(=C1)CC=3C=CC(=CC32)O
Compound: DG(20:4(8Z,11Z,14Z,17Z)/20:3(5Z,8Z,11Z)/0:0)
SMILES: C([C@@](COC(CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(OC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O)[H])O
Compound: DG(20:4(8Z,11Z,14Z,17Z)/20:3(8Z,11Z,14Z)/0:0)
SMILES: C([C@@](COC(CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(OC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)[H])O
Compound: PC(16:1(9Z)/P-18:1(11Z))
SMILES: C(C(COC(CCCCCCC/C=C\CCCCCC)=O)O/C=C\CCCCCCCC/C=C\CCCCCC)OP([O-])(=O)OCC[N+](C)(C)C
Compound: 5-hydroxyindole
SMILES: C=1C=C2C(C=CN2)=CC1O
Compound: PC(16:1(9Z)/P-18:0)
SMILES: C(C(COC(CCCCCCC/C=C\CCCCCC)=O)O/C=C\CCCCCCCCCCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C
Compound: DG(20:4(8Z,11Z,14Z,17Z)/20:2(11Z,14Z)/0:0)
SMILES: C([C@@](COC(CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(OC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O)[H])O
Compound: PC(16:1(9Z)/P-16:0)
SMILES: C(C(COC(CCCCCCC/C=C\CCCCCC)=O)O/C=C\CCCCCCCCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C
Compound: DG(20:4(8Z,11Z,14Z,17Z)/20:0/0:0)
SMILES: C([C@@](COC(CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(OC(CCCCCCCCCCCCCCCCCCC)=O)[H])O
Compound: 4-Hydroxy-benzenepropanedioate
SMILES: C=1C=C(C=CC1O)OC(CC(=O)O)=O
Compound: PC(16:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z))
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCCCC)=O)(OC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: Leu-enkephalin
SMILES: CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(O)=O
Compound: PC(16:1(9Z)/22:5(4Z,7Z,10Z,13Z,16Z))
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCCCC)=O)(OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: Acetyl citrate
SMILES: CC(=O)OC(=O)CC(O)(CC(=O)O)C(=O)O
Compound: PC(16:1(9Z)/22:4(7Z,10Z,13Z,16Z))
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCCCC)=O)(OC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: DG(20:4(8Z,11Z,14Z,17Z)/16:1(9Z)/0:0)
SMILES: C([C@@](COC(CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(OC(CCCCCCC/C=C\CCCCCC)=O)[H])O
Compound: DG(20:4(8Z,11Z,14Z,17Z)/18:0/0:0)
SMILES: C([C@@](COC(CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])O
Compound: DG(20:4(8Z,11Z,14Z,17Z)/18:1(11Z)/0:0)
SMILES: C([C@@](COC(CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(OC(CCCCCCCCC/C=C\CCCCCC)=O)[H])O
Compound: DG(20:4(8Z,11Z,14Z,17Z)/18:1(9Z)/0:0)
SMILES: C([C@@](COC(CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(OC(CCCCCCC/C=C\CCCCCCCC)=O)[H])O
Compound: DG(20:4(8Z,11Z,14Z,17Z)/14:0/0:0)
SMILES: C([C@@](COC(CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(OC(CCCCCCCCCCCCC)=O)[H])O
Compound: DG(20:4(8Z,11Z,14Z,17Z)/16:0/0:0)
SMILES: C([C@@](COC(CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])O
Compound: Angiotensin III
SMILES: O=C(N1[C@@H](CCC1)C(=O)N[C@@H](CC2=CC=CC=C2)C(O)=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(C)C)CC3=CC=C(O)C=C3)[C@H](CC)C)CC=4NC=NC4
Compound: PC(18:0/14:1(9Z))
SMILES: C([C@@](COC(CCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCC/C=C\CCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(16:1(9Z)/P-18:1(9Z))
SMILES: C(C(COC(CCCCCCC/C=C\CCCCCC)=O)O/C=C\CCCCCC/C=C\CCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C
Compound: DG(20:4(8Z,11Z,14Z,17Z)/18:2(9Z,12Z)/0:0)
SMILES: C([C@@](COC(CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)[H])O
Compound: DG(20:5(5Z,8Z,11Z,14Z,17Z)/18:1(11Z)/0:0)
SMILES: O(C[C@](CO)(OC(CCCCCCCCC/C=C\CCCCCC)=O)[H])C(CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O
Compound: DG(20:5(5Z,8Z,11Z,14Z,17Z)/18:1(9Z)/0:0)
SMILES: O(C[C@](CO)(OC(CCCCCCC/C=C\CCCCCCCC)=O)[H])C(CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O
Compound: PC(18:0/20:4(8Z,11Z,14Z,17Z))
SMILES: C([C@@](COC(CCCCCCCCCCCCCCCCC)=O)(OC(CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: DG(20:5(5Z,8Z,11Z,14Z,17Z)/18:0/0:0)
SMILES: O(C[C@](CO)(OC(CCCCCCCCCCCCCCCCC)=O)[H])C(CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O
Compound: DG(20:5(5Z,8Z,11Z,14Z,17Z)/16:0/0:0)
SMILES: O(C[C@](CO)(OC(CCCCCCCCCCCCCCC)=O)[H])C(CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O
Compound: 4,5,9,10-dehydroisolongifolene
SMILES: CC1(C)C2CC3(C=C2)C1=CC=CC3(C)C
Compound: isopropyl dodecanoate
SMILES: CCCCCCCCCCCC(=O)OC(C)C
Compound: PC(18:1(11Z)/16:0)
SMILES: C([C@@](COC(CCCCCCCCC/C=C\CCCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(18:1(11Z)/16:1(9Z))
SMILES: C([C@@](COC(CCCCCCCCC/C=C\CCCCCC)=O)(OC(CCCCCCC/C=C\CCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(18:0/P-18:1(9Z))
SMILES: C(C(COC(CCCCCCCCCCCCCCCCC)=O)O/C=C\CCCCCC/C=C\CCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(18:1(11Z)/14:0)
SMILES: C([C@@](COC(CCCCCCCCC/C=C\CCCCCC)=O)(OC(CCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(18:0/P-18:1(11Z))
SMILES: C(C(COC(CCCCCCCCCCCCCCCCC)=O)O/C=C\CCCCCCCC/C=C\CCCCCC)OP([O-])(=O)OCC[N+](C)(C)C
Compound: DG(20:4(5Z,8Z,11Z,14Z)/16:0/0:0)
SMILES: C([C@@](COC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])O
Compound: DG(20:4(5Z,8Z,11Z,14Z)/14:0/0:0)
SMILES: C([C@@](COC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCCCCCC)=O)[H])O
Compound: DG(20:4(5Z,8Z,11Z,14Z)/18:2(9Z,12Z)/0:0)
SMILES: C([C@@](COC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)[H])O
Compound: DG(20:4(5Z,8Z,11Z,14Z)/18:1(11Z)/0:0)
SMILES: C([C@@](COC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCC/C=C\CCCCCC)=O)[H])O
Compound: DG(20:4(5Z,8Z,11Z,14Z)/16:1(9Z)/0:0)
SMILES: C([C@@](COC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCC/C=C\CCCCCC)=O)[H])O
Compound: DG(20:4(5Z,8Z,11Z,14Z)/18:0/0:0)
SMILES: C([C@@](COC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])O
Compound: PC(18:1(11Z)/18:1(9Z))
SMILES: C([C@@](COC(CCCCCCCCC/C=C\CCCCCC)=O)(OC(CCCCCCC/C=C\CCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(18:1(11Z)/20:2(11Z,14Z))
SMILES: C([C@@](COC(CCCCCCCCC/C=C\CCCCCC)=O)(OC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(18:1(11Z)/20:3(5Z,8Z,11Z))
SMILES: C([C@@](COC(CCCCCCCCC/C=C\CCCCCC)=O)(OC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(18:1(11Z)/18:2(9Z,12Z))
SMILES: C([C@@](COC(CCCCCCCCC/C=C\CCCCCC)=O)(OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(18:1(11Z)/18:3(6Z,9Z,12Z))
SMILES: C([C@@](COC(CCCCCCCCC/C=C\CCCCCC)=O)(OC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(18:1(11Z)/18:3(9Z,12Z,15Z))
SMILES: C([C@@](COC(CCCCCCCCC/C=C\CCCCCC)=O)(OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(18:1(11Z)/18:4(6Z,9Z,12Z,15Z))
SMILES: C([C@@](COC(CCCCCCCCC/C=C\CCCCCC)=O)(OC(CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(18:1(11Z)/20:3(8Z,11Z,14Z))
SMILES: C([C@@](COC(CCCCCCCCC/C=C\CCCCCC)=O)(OC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(18:1(11Z)/20:4(8Z,11Z,14Z,17Z))
SMILES: C([C@@](COC(CCCCCCCCC/C=C\CCCCCC)=O)(OC(CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(18:1(11Z)/20:4(5Z,8Z,11Z,14Z))
SMILES: C([C@@](COC(CCCCCCCCC/C=C\CCCCCC)=O)(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: L-Homocystine
SMILES: C([C@@H](N)CCSSCCC(N)C(=O)O)(=O)O
Compound: PC(18:1(11Z)/22:2(13Z,16Z))
SMILES: C([C@@](COC(CCCCCCCCC/C=C\CCCCCC)=O)(OC(CCCCCCCCCCC/C=C\C/C=C\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: 3-iodothyronamine
SMILES: NCCC1=CC(I)=C(OC2=CC=C(O)C=C2)C=C1
Compound: Glutamyl-Cysteine
SMILES: N(C(=O)C(N)CCC(=O)[O-])C(CS)C(O)=O
Compound: PC(18:1(11Z)/P-16:0)
SMILES: C(C(COC(CCCCCCCCC/C=C\CCCCCC)=O)O/C=C\CCCCCCCCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(18:1(11Z)/24:1(15Z))
SMILES: C([C@@](COC(CCCCCCCCC/C=C\CCCCCC)=O)(OC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(18:1(11Z)/24:0)
SMILES: C([C@@](COC(CCCCCCCCC/C=C\CCCCCC)=O)(OC(CCCCCCCCCCCCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(18:1(11Z)/P-18:0)
SMILES: C(C(COC(CCCCCCCCC/C=C\CCCCCC)=O)O/C=C\CCCCCCCCCCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(18:1(11Z)/P-18:1(11Z))
SMILES: C(C(COC(CCCCCCCCC/C=C\CCCCCC)=O)O/C=C\CCCCCCCC/C=C\CCCCCC)OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(18:1(11Z)/P-18:1(9Z))
SMILES: C(C(COC(CCCCCCCCC/C=C\CCCCCC)=O)O/C=C\CCCCCC/C=C\CCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C
Compound: DG(20:4(5Z,8Z,11Z,14Z)/20:0/0:0)
SMILES: C([C@@](COC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCCCCCCCCCCCC)=O)[H])O
Compound: DG(20:4(5Z,8Z,11Z,14Z)/20:2(11Z,14Z)/0:0)
SMILES: C([C@@](COC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O)[H])O
Compound: DG(20:4(5Z,8Z,11Z,14Z)/20:3(5Z,8Z,11Z)/0:0)
SMILES: C([C@@](COC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O)[H])O
Compound: DG(20:4(5Z,8Z,11Z,14Z)/20:3(8Z,11Z,14Z)/0:0)
SMILES: C([C@@](COC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)[H])O
Compound: 3-Octen-2-one
SMILES: CCCC/C=C/C(C)=O
Compound: 1-dodecene
SMILES: CCCCCCCCCCC=C
Compound: 2-Acetyl-4,5-dihydrothiazole
SMILES: CC(C1=NCCS1)=O
Compound: cyclotetradecane
SMILES: C1CCCCCCCCCCCCC1
Compound: trans-2-Tetradecenoylcarnitine
SMILES: [C@H](CCC([O-])=O)([N+](C)(C)C)OC(\C=C\CCCCCCCCCCC)=O
Compound: trans-2-Dodecenoylcarnitine
SMILES: [C@H](CCC([O-])=O)([N+](C)(C)C)OC(\C=C\CCCCCCCCC)=O
Compound: Isopropyl butyrate
SMILES: CCCC(=O)OC(C)C
Compound: propyl butyrate
SMILES: CCCC(=O)OCCC
Compound: Benzofuran, 4,7-dimethyl-
SMILES: CC=1C=CC(C)=C2C1C=CO2
Compound: (1E)-1-(methylthio)prop-1-ene
SMILES: C/C(=C(/SC)\[H])/[H]
Compound: 2-Methylcumarone
SMILES: CC1=CC2=CC=CC=C2O1
Compound: Butyl 3-methylbutanoate
SMILES: CCCCOC(CC(C)C)=O
Compound: Pentyl 3-methylbutanoate
SMILES: CCCCCOC(CC(C)C)=O
Compound: Propyl 3-methylbutanoate
SMILES: CCCOC(CC(C)C)=O
Compound: Octyl butanoate
SMILES: CCCCCCCCOC(CCC)=O
Compound: 4-Ethyl-o-xylene
SMILES: CCC1=CC=C(C)C(C)=C1
Compound: 1-Methoxy-4-methylbenzene
SMILES: CC1=CC=C(C=C1)OC
Compound: (Z)-3-phenyl-2-propenal
SMILES: O=C\C=C/C1=CC=CC=C1
Compound: cis-4-Decenedioic acid
SMILES: C(CCCC/C=C\CCC(=O)O)(O)=O
Compound: 1-palmitoleoyl-2-palmitoyl-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(16:1(9Z)/18:3(6Z,9Z,12Z))
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCCCC)=O)(OC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(16:1(9Z)/18:3(9Z,12Z,15Z))
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCCCC)=O)(OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(16:1(9Z)/20:2(11Z,14Z))
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCCCC)=O)(OC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(16:1(9Z)/20:3(5Z,8Z,11Z))
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCCCC)=O)(OC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(16:1(9Z)/20:0)
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCCCC)=O)(OC(CCCCCCCCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(16:1(9Z)/20:1(11Z))
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCCCC)=O)(OC(CCCCCCCCC/C=C\CCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(16:1(9Z)/20:4(8Z,11Z,14Z,17Z))
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCCCC)=O)(OC(CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(16:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z))
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCCCC)=O)(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(16:1(9Z)/20:3(8Z,11Z,14Z))
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCCCC)=O)(OC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: Methyl dihydrojasmonate
SMILES: C(C(=O)OC)[C@@H]1[C@H](C(CC1)=O)CCCCC
Compound: 11Z-Octadecenylcarnitine
SMILES: [C@H](CCC([O-])=O)([N+](C)(C)C)OC(CCCCCCCCC/C=C\CCCCCC)=O
Compound: 2,4-Nonadienal
SMILES: O=C\C=C/C=C/CCCC
Compound: Dihydro-5-propyl-2(3H)-furanone
SMILES: CCCC1CCC(O1)=O
Compound: 9,12-Hexadecadienoylcarnitine
SMILES: [C@H](CCC([O-])=O)([N+](C)(C)C)OC(CCCCCCC/C=C\C/C=C\CCC)=O
Compound: 3, 5-Tetradecadiencarnitine
SMILES: [C@H](CCC([O-])=O)([N+](C)(C)C)OC(C/C=C/C=C/CCCCCCCC)=O
Compound: 3-Hydroxy-5, 8-tetradecadiencarnitine
SMILES: [C@H](CCC([O-])=O)([N+](C)(C)C)OC(CC(C/C=C/C=C/CCCCCC)O)=O
Compound: 3-Hydroxy-cis-5-tetradecenoylcarnitine
SMILES: [C@H](CCC([O-])=O)([N+](C)(C)C)OC(CC(C/C=C\CCCCCCCC)O)=O
Compound: Monomethyl phthalate
SMILES: C=1C=CC(=C(C1)C(=O)OC)C(=O)O
Compound: 2-butylfuran
SMILES: CCCCC1=CC=CO1
Compound: 1,2-dihexadecanoyl-3-octadecanoyl-sn-glycerol
SMILES: O([C@H](COC(CCCCCCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCC
Compound: DG(20:3(8Z,11Z,14Z)/20:4(8Z,11Z,14Z,17Z)/0:0)
SMILES: C([C@@](COC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)[H])O
Compound: 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestane-5-carboxylic acid
SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@@]4(C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)C(O)=O)[C@H](C)CCCC(C)C
Compound: TG(16:0/18:0/18:2(9Z,12Z))[iso6]
SMILES: O(C(=O)CCCCCCCCCCCCCCCCC)[C@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC
Compound: 1-hexadecanoyl-2-octadecanoyl-3-[(9Z)-octadecenoyl]-sn-glycerol
SMILES: O([C@H](COC(CCCCCCCCCCCCCCC)=O)COC(=O)CCCCCCC/C=C\CCCCCCCC)C(=O)CCCCCCCCCCCCCCCCC
Compound: TG(16:0/16:0/20:4(5Z,8Z,11Z,14Z))[iso3]
SMILES: O(C(=O)CCCCCCCCCCCCCCC)[C@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
Compound: TG(16:0/16:0/20:1(11Z))[iso3]
SMILES: O([C@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCCCC)C(=O)CCCCCCCCCCCCCCC
Compound: TG(16:0/16:0/18:2(9Z,12Z))[iso3]
SMILES: O(C(=O)CCCCCCCCCCCCCCC)[C@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC
Compound: TG(16:0/16:0/18:1(9Z))[iso3]
SMILES: O(C(=O)CCCCCCCCCCCCCCC)[C@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC
Compound: SB 200646
SMILES: Cn1ccc2cc(NC(=O)Nc3cccnc3)ccc12
Compound: Solerol
SMILES: OC1CCC(=O)OCC1O
Compound: Butyl pentanoate
SMILES: CCCCC(=O)OCCCC
Compound: 2,5-Dimethylpyrazine
SMILES: CC1=CN=C(C)C=N1
Compound: TG(16:0/16:1(9Z)/18:0)[iso6]
SMILES: O(C(=O)CCCCCCCCCCCCCCCCC)C[C@H](OC(=O)CCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCCCCCCCCCC
Compound: TG(16:0/16:1(9Z)/20:0)[iso6]
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCC)C[C@H](OC(=O)CCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCCCCCCCCCC
Compound: TG(16:0/16:1(9Z)/16:1(9Z))[iso3]
SMILES: O(C(=O)CCCCCCCCCCCCCCC)C[C@@H](OC(=O)CCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCC/C=C\CCCCCC
Compound: TG(16:0/16:1(9Z)/20:1(11Z))[iso6]
SMILES: O(C(=O)CCCCCCCCCCCCCCC)C[C@@H](OC(=O)CCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCCCC
Compound: TG(16:0/16:1(9Z)/18:2(9Z,12Z))[iso6]
SMILES: O(C(=O)CCCCCCCCCCCCCCC)C[C@@H](OC(=O)CCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC
Compound: Propyl pentanoate
SMILES: CCCCC(=O)OCCC
Compound: SB 206553
SMILES: Cn1ccc2cc3N(CCc3cc12)C(=O)Nc1cccnc1
Compound: 3-trans,5-cis-Octadienoyl-CoA
SMILES: N1=CN=C2C(=C1N)N=CN2[C@@H]3O[C@@H]([C@H]([C@H]3O)CP(O)(O)=O)COP(OP(OCC(C(C(NCCC(NCCSC(/C=C/C=C\CCC)=O)=O)=O)O)(C)C)(=O)O)(=O)O
Compound: Ethyl pentanoate
SMILES: CCCCC(=O)OCC
Compound: TG(16:0/18:0/20:4(5Z,8Z,11Z,14Z))[iso6]
SMILES: O(C(=O)CCCCCCCCCCCCCCCCC)[C@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
Compound: 1,2-Dihydro-1,1,6-trimethylnaphthalene
SMILES: CC=1C=CC2=C(C=CCC2(C)C)C1
Compound: TG(16:0/18:2(9Z,12Z)/20:0)[iso6]
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCC)C[C@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCCC
Compound: TG(16:0/18:1(9Z)/20:4(5Z,8Z,11Z,14Z))[iso6]
SMILES: O(C(=O)CCCCCCCCCCCCCCC)C[C@@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
Compound: TG(16:0/18:2(9Z,12Z)/20:1(11Z))[iso6]
SMILES: O(C(=O)CCCCCCCCCCCCCCC)C[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCCCC
Compound: TG(16:0/16:1(9Z)/20:4(5Z,8Z,11Z,14Z))[iso6]
SMILES: O(C(=O)CCCCCCCCCCCCCCC)C[C@@H](OC(=O)CCCCCCC/C=C\CCCCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
Compound: 1-hexadecanoyl-2-[(9Z)-octadecenoyl]-3-[(11Z)-icosenoyl]-sn-glycerol
SMILES: O([C@H](COC(CCCCCCCCCCCCCCC)=O)COC(=O)CCCCCCCCC/C=C\CCCCCCCC)C(=O)CCCCCCC/C=C\CCCCCCCC
Compound: TG(16:0/18:1(9Z)/18:2(9Z,12Z))[iso6]
SMILES: O(C(=O)CCCCCCCCCCCCCCC)C[C@@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC
Compound: SB 221284
SMILES: CSc1cc2CCN(C(=O)Nc3cccnc3)c2cc1C(F)(F)F
Compound: DG(20:3(5Z,8Z,11Z)/18:3(6Z,9Z,12Z)/0:0)
SMILES: O(C[C@](CO)(OC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)[H])C(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O
Compound: DG(20:3(5Z,8Z,11Z)/18:2(9Z,12Z)/0:0)
SMILES: O(C[C@](CO)(OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)[H])C(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O
Compound: DG(20:3(5Z,8Z,11Z)/18:1(9Z)/0:0)
SMILES: O(C[C@](CO)(OC(CCCCCCC/C=C\CCCCCCCC)=O)[H])C(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O
Compound: DG(20:3(5Z,8Z,11Z)/20:1(11Z)/0:0)
SMILES: O(C[C@](CO)(OC(CCCCCCCCC/C=C\CCCCCCCC)=O)[H])C(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O
Compound: DG(20:3(5Z,8Z,11Z)/18:3(9Z,12Z,15Z)/0:0)
SMILES: O(C[C@](CO)(OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)[H])C(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O
Compound: DG(20:3(5Z,8Z,11Z)/20:3(8Z,11Z,14Z)/0:0)
SMILES: O(C[C@](CO)(OC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)[H])C(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O
Compound: DG(20:3(5Z,8Z,11Z)/20:3(5Z,8Z,11Z)/0:0)
SMILES: O(C[C@](CO)(OC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O)[H])C(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O
Compound: DG(20:3(5Z,8Z,11Z)/20:4(8Z,11Z,14Z,17Z)/0:0)
SMILES: O(C[C@](CO)(OC(CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)[H])C(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O
Compound: DG(20:3(5Z,8Z,11Z)/20:4(5Z,8Z,11Z,14Z)/0:0)
SMILES: O(C[C@](CO)(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)[H])C(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O
Compound: DG(20:3(8Z,11Z,14Z)/14:1(9Z)/0:0)
SMILES: C([C@@](COC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCC/C=C\CCCC)=O)[H])O
Compound: SB 228357
SMILES: COc1cc2CCN(C(=O)Nc3cc(F)cc(c3)-c3cccnc3)c2cc1C(F)(F)F
Compound: DG(20:3(8Z,11Z,14Z)/14:0/0:0)
SMILES: C([C@@](COC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCCCCCC)=O)[H])O
Compound: 2,6-Dimethylpyrazine
SMILES: CC=1C=NC=C(C)N1
Compound: DG(20:3(8Z,11Z,14Z)/18:1(9Z)/0:0)
SMILES: C([C@@](COC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCC/C=C\CCCCCCCC)=O)[H])O
Compound: DG(20:3(8Z,11Z,14Z)/18:1(11Z)/0:0)
SMILES: C([C@@](COC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCC/C=C\CCCCCC)=O)[H])O
Compound: DG(20:3(8Z,11Z,14Z)/18:0/0:0)
SMILES: C([C@@](COC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])O
Compound: DG(20:3(8Z,11Z,14Z)/16:1(9Z)/0:0)
SMILES: C([C@@](COC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCC/C=C\CCCCCC)=O)[H])O
Compound: DG(20:3(8Z,11Z,14Z)/16:0/0:0)
SMILES: C([C@@](COC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])O
Compound: DG(20:3(8Z,11Z,14Z)/18:3(9Z,12Z,15Z)/0:0)
SMILES: C([C@@](COC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)[H])O
Compound: DG(20:3(8Z,11Z,14Z)/20:1(11Z)/0:0)
SMILES: C([C@@](COC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCC/C=C\CCCCCCCC)=O)[H])O
Compound: DG(20:3(8Z,11Z,14Z)/18:3(6Z,9Z,12Z)/0:0)
SMILES: C([C@@](COC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)[H])O
Compound: SB 243213
SMILES: Cc1cc2CCN(C(=O)Nc3ccc(Oc4cccnc4C)nc3)c2cc1C(F)(F)F
Compound: DG(20:3(8Z,11Z,14Z)/18:2(9Z,12Z)/0:0)
SMILES: C([C@@](COC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)[H])O
Compound: 4-hexen-3-one
SMILES: [H]C(C)=C([H])C(=O)CC
Compound: DG(20:3(8Z,11Z,14Z)/20:3(5Z,8Z,11Z)/0:0)
SMILES: C([C@@](COC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O)[H])O
Compound: DG(20:3(8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z)/0:0)
SMILES: C([C@@](COC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)[H])O
Compound: DG(20:3(8Z,11Z,14Z)/20:3(8Z,11Z,14Z)/0:0)
SMILES: C([C@@](COC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)[H])O
Compound: DG(22:4(7Z,10Z,13Z,16Z)/18:2(9Z,12Z)/0:0)
SMILES: C([C@@](COC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)[H])O
Compound: DG(22:4(7Z,10Z,13Z,16Z)/18:0/0:0)
SMILES: C([C@@](COC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])O
Compound: DG(22:4(7Z,10Z,13Z,16Z)/18:3(6Z,9Z,12Z)/0:0)
SMILES: C([C@@](COC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)[H])O
Compound: DG(22:4(7Z,10Z,13Z,16Z)/18:3(9Z,12Z,15Z)/0:0)
SMILES: C([C@@](COC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)[H])O
Compound: 1,6,7-Trimethylnaphthalene
SMILES: C12=C(C=CC=C1C=C(C(=C2)C)C)C
Compound: SC-1271
SMILES: CCCOc1cccc2n(nc(C(O)=O)c(=O)c12)-c1ccc(Cl)cc1
Compound: N-acetyl-5-aminosalicylic acid
SMILES: CC(=O)NC1=CC=C(O)C(=C1)C(O)=O
Compound: DG(22:4(7Z,10Z,13Z,16Z)/14:0/0:0)
SMILES: C([C@@](COC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCCCCCC)=O)[H])O
Compound: DG(22:4(7Z,10Z,13Z,16Z)/14:1(9Z)/0:0)
SMILES: C([C@@](COC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCC/C=C\CCCC)=O)[H])O
Compound: DG(22:4(7Z,10Z,13Z,16Z)/16:0/0:0)
SMILES: C([C@@](COC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])O
Compound: DG(22:4(7Z,10Z,13Z,16Z)/16:1(9Z)/0:0)
SMILES: C([C@@](COC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCC/C=C\CCCCCC)=O)[H])O
Compound: 1-Tridecene
SMILES: C=CCCCCCCCCCCC
Compound: tridecanal
SMILES: [H]C(=O)CCCCCCCCCCCC
Compound: DG(22:2(13Z,16Z)/16:1(9Z)/0:0)
SMILES: C([C@@](COC(CCCCCCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCC/C=C\CCCCCC)=O)[H])O
Compound: 2-Tetradecanone
SMILES: CCCCCCCCCCCCC(C)=O
Compound: DG(22:2(13Z,16Z)/18:4(6Z,9Z,12Z,15Z)/0:0)
SMILES: C([C@@](COC(CCCCCCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)[H])O
Compound: SC-57666
SMILES: CS(=O)(=O)c1ccc(cc1)C1=C(CCC1)c1ccc(F)cc1
Compound: DG(22:2(13Z,16Z)/18:2(9Z,12Z)/0:0)
SMILES: C([C@@](COC(CCCCCCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)[H])O
Compound: DG(22:2(13Z,16Z)/14:1(9Z)/0:0)
SMILES: C([C@@](COC(CCCCCCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCC/C=C\CCCC)=O)[H])O
Compound: DG(22:2(13Z,16Z)/14:0/0:0)
SMILES: C([C@@](COC(CCCCCCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCCCCCC)=O)[H])O
Compound: PS(16:0/18:2(9Z,12Z))
SMILES: [H][C@](COP(OC[C@@](COC(CCCCCCCCCCCCCCC)=O)(OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)[H])(=O)O)(C(O)=O)N
Compound: PS(16:0/16:1(9Z))
SMILES: [H][C@](COP(OC[C@@](COC(CCCCCCCCCCCCCCC)=O)(OC(CCCCCCC/C=C\CCCCCC)=O)[H])(=O)O)(C(O)=O)N
Compound: 5-Hydroxytryptophol
SMILES: C1=C(C=C2C(=C1)NC=C2CCO)O
Compound: DG(22:2(13Z,16Z)/16:0/0:0)
SMILES: C([C@@](COC(CCCCCCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])O
Compound: Isopropyl propionate
SMILES: O(C(CC)=O)C(C)C
Compound: propyl propionate
SMILES: CCCOC(CC)=O
Compound: PS(14:1(9Z)/18:0)
SMILES: [H][C@](COP(OC[C@@](COC(CCCCCCC/C=C\CCCC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])(=O)O)(C(O)=O)N
Compound: SC-58125
SMILES: CS(=O)(=O)c1ccc(cc1)-n1nc(cc1-c1ccc(F)cc1)C(F)(F)F
Compound: 5-methoxysalicylic acid
SMILES: O(C)C1=CC(C(=O)O)=C(O)C=C1
Compound: butyl propionate
SMILES: O(CCCC)C(CC)=O
Compound: Methyl 3-methylbutanoate
SMILES: CC(C)CC(=O)OC
Compound: DG(22:1(13Z)/16:1(9Z)/0:0)
SMILES: C([C@@](COC(CCCCCCCCCCC/C=C\CCCCCCCC)=O)(OC(CCCCCCC/C=C\CCCCCC)=O)[H])O
Compound: DG(22:1(13Z)/16:0/0:0)
SMILES: C([C@@](COC(CCCCCCCCCCC/C=C\CCCCCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])O
Compound: 1-Mercapto-2-propanone
SMILES: SCC(C)=O
Compound: propionylglycine
SMILES: C(CNC(=O)CC)(=O)O
Compound: PS(14:0/18:1(9Z))
SMILES: [H][C@](COP(OC[C@@](COC(=O)CCCCCCCCCCCCC)(OC(CCCCCCC/C=C\CCCCCCCC)=O)[H])(=O)O)(C(O)=O)N
Compound: DG(22:1(13Z)/18:3(6Z,9Z,12Z)/0:0)
SMILES: C([C@@](COC(CCCCCCCCCCC/C=C\CCCCCCCC)=O)(OC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)[H])O
Compound: DG(22:1(13Z)/18:3(9Z,12Z,15Z)/0:0)
SMILES: C([C@@](COC(CCCCCCCCCCC/C=C\CCCCCCCC)=O)(OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)[H])O
Compound: sodium dodecyl sulfate
SMILES: [Na+].CCCCCCCCCCCCOS([O-])(=O)=O
Compound: TG(18:0/18:0/18:2(9Z,12Z))[iso3]
SMILES: O(C(=O)CCCCCCCCCCCCCCCCC)[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC
Compound: TG(16:0/18:2(9Z,12Z)/20:4(5Z,8Z,11Z,14Z))[iso6]
SMILES: O(C(=O)CCCCCCCCCCCCCCC)C[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
Compound: TG(16:0/18:2(9Z,12Z)/18:2(9Z,12Z))[iso3]
SMILES: O(C(=O)CCCCCCCCCCCCCCC)C[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC
Compound: DG(22:1(13Z)/14:0/0:0)
SMILES: C([C@@](COC(CCCCCCCCCCC/C=C\CCCCCCCC)=O)(OC(CCCCCCCCCCCCC)=O)[H])O
Compound: DG(22:1(13Z)/14:1(9Z)/0:0)
SMILES: C([C@@](COC(CCCCCCCCCCC/C=C\CCCCCCCC)=O)(OC(CCCCCCC/C=C\CCCC)=O)[H])O
Compound: Heptaglutamyl folic acid
SMILES: C(C(C(C(C(=O)OC([C@@H](N)CCC(=O)O)=O)(N(C(=O)C=1C=CC(=CC1)NCC2=NC=3C(=O)NC(N)=NC3N=C2)C([C@@H](N)CCC(=O)O)=O)C([C@@H](N)CCC(=O)O)=O)(C([C@@H](N)CCC(=O)O)=O)C([C@@H](N)CCC(=O)O)=O)(C([C@@H](N)CCC(=O)O)=O)C([C@@H](N)CCC(=O)O)=O)(=O)O
Compound: 3-Methylsuberic acid
SMILES: CC(CCCCC(=O)O)CC(=O)O
Compound: N-Phenylacetyl pyroglutamic acid
SMILES: C=1C(=CC=CC1)CC(N2C(CC[C@H]2C(C)=O)=O)=O
Compound: SDZ PSC 833
SMILES: C\C=C\C[C@@H](C)C(=O)[C@@H]1N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)[C@@H](NC1=O)C(C)C)C(C)C
Compound: PC(o-20:1(11Z)/20:4(8Z,11Z,14Z,17Z))
SMILES: O(C[C@](COP([O-])(=O)OCC[N+](C)(C)C)(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)[H])CCCCCCCCCC/C=C\CCCCCCCC
Compound: 5-Methoxytryptophol
SMILES: C1(=CC=C2C(=C1)C(=CN2)CCO)OC
Compound: PC(o-20:0/18:3(9Z,12Z,15Z))
SMILES: O(C[C@](COP([O-])(=O)OCC[N+](C)(C)C)(OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)[H])CCCCCCCCCCCCCCCCCCCC
Compound: 1,3-Dimethoxybenzene
SMILES: O(C)C1=CC=CC(OC)=C1
Compound: PC(o-22:0/18:3(6Z,9Z,12Z))
SMILES: O(C[C@](COP([O-])(=O)OCC[N+](C)(C)C)(OC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)[H])CCCCCCCCCCCCCCCCCCCCCC
Compound: PC(o-22:0/18:3(9Z,12Z,15Z))
SMILES: O(C[C@](COP([O-])(=O)OCC[N+](C)(C)C)(OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)[H])CCCCCCCCCCCCCCCCCCCCCC
Compound: 3-(Methylthio)-1-propene
SMILES: C=CCSC
Compound: Propyl 2-methylpropanoate
SMILES: CCCOC(C(C)C)=O
Compound: 3-Hydroxy-3-carboxymethyl-adipic acid
SMILES: OC(=O)CCC(O)(CC(O)=O)CC(O)=O
Compound: S-3-oxodecanoyl cysteamine
SMILES: CCCCCCCC(=O)CC(=O)SCCN
Compound: Benalfocin
SMILES: C1N(CCC2=C(C=CC=C2Cl)C1)C
Compound: N-Phenylacetylglutamic acid
SMILES: OC(=O)CC[C@H](NC(=O)CC1=CC=CC=C1)C(O)=O
Compound: 6-amino-5[N-methylformylamino]-1-methyluracil
SMILES: O=C1C(=C(N)N(C(=O)N1)C)NC(=O)C