MonarchInit/C3PO huggingface dataset:
Compound: Asn-Cys-Gln-His
SMILES: N([C@H](C(=O)N[C@H](C(=O)O)CC=1NC=NC1)CCC(=O)N)C([C@H](CS)NC([C@H](CCCNC(=N)N)N)=O)=O
Compound: Asp-Pro
SMILES: N[C@H](C(=O)N1[C@H](C(=O)O)CCC1)CC(O)=O
Compound: benzoquinoneacetic acid
SMILES: C1=CC(C=C(C1=O)CC(O)=O)=O
Compound: cholesteryl 11-hydroperoxy-eicosatetraenoate
SMILES: C(\CCCC(=O)O[C@H]1CC[C@]2(C(C1)=CC[C@@]3([C@@]2(CC[C@]4([C@]3(CC[C@@]4([C@@](CCCC(C)C)(C)[H])[H])[H])C)[H])[H])C)=C\C/C=C\CC(/C=C/C=C\CCCCC)OO
Compound: CPA(18:2(9Z,12Z)/0:0)
SMILES: C1C(COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)OP(O1)(=O)O
Compound: Cys-Gln-Pro-Tyr
SMILES: C(=O)([C@@H](N)CS)N[C@H](C(N1[C@H](C(=O)N[C@H](C(O)=O)CC=2C=CC(=CC2)O)CCC1)=O)CCC(=O)N
Compound: 1-[(9Z)-octadecenyl]-3-[(9Z)-octadecenoyl]-sn-glycerol
SMILES: C(OC[C@H](COC(CCCCCCC/C=C\CCCCCCCC)=O)O)CCCCCCC/C=C\CCCCCCCC
Compound: Gln-Tyr-His
SMILES: N(C([C@H](CC=1C=CC(=CC1)O)NC([C@H](CCC(=O)N)N)=O)=O)[C@H](C(=O)O)CC=2NC=NC2
Compound: Glu-Asp-Leu
SMILES: C(=O)([C@@H](N)CCC(=O)O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)CC(=O)O
Compound: Glu-Gln-Gln-Tyr
SMILES: OC([C@H](CC=1C=CC(=CC1)O)NC([C@H](CCC(=O)N)NC([C@H](CCC(=O)N)NC([C@@H](N)CCC(=O)O)=O)=O)=O)=O
Compound: Glu-Met-Trp
SMILES: C(=O)([C@@H](N)CCC(=O)O)N[C@H](C(=O)N[C@H](C(=O)O)CC1=CNC2=C1C=CC=C2)CCSC
Compound: Glu-Met-Trp-Asp
SMILES: C(=O)([C@@H](N)CCC(=O)O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(=O)O)CC1=CNC2=C1C=CC=C2)CCSC
Compound: Glu-Phe-Cys-Cys
SMILES: C(=O)([C@@H](N)CCC(=O)O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CS)CS)CC1=CC=CC=C1
Compound: hexane-1,6-diyl bis[dihydrogen (phosphate)]
SMILES: C(CCCCCOP(=O)(O)O)OP(=O)(O)O
Compound: Ile-Glu
SMILES: N[C@H](C(=O)N[C@H](C(=O)O)CCC(=O)O)[C@@H](C)CC
Compound: L-beta-aspartylglycine
SMILES: O=C(NCC(O)=O)C[C@H](N)C(O)=O
Compound: Leu-Asn-Ser
SMILES: C(=O)([C@@H](N)CC(C)C)N[C@H](C(=O)N[C@H](C(=O)O)CO)CC(=O)N
Compound: Leu-Met-Ala
SMILES: C(=O)([C@@H](N)CC(C)C)N[C@H](C(=O)N[C@H](C(=O)O)C)CCSC
Compound: Leu-Thr-Pro
SMILES: C(=O)([C@@H](N)CC(C)C)N[C@H](C(=O)N1[C@H](C(=O)O)CCC1)[C@@H](C)O
Compound: (E)-1-(glutathion-S-yl)-2-(indol-3-yl)acetohydroximate
SMILES: N[C@@H](CCC(=O)N[C@@H](CS\C(=N\O)\CC1=CNC2=C1C=CC=C2)C(=O)NCC(=O)O)C(=O)O
Compound: (5Z,8Z,14Z,17Z)-11,12-epoxyicosatetraenoic acid
SMILES: C(\CC)=C\C/C=C\CC1C(C/C=C\C/C=C\CCCC(=O)O)O1
Compound: margaroylglycine
SMILES: CCCCCCCCCCCCCCCCC(=O)NCC(=O)O
Compound: (5Z,8Z,11Z,17Z)-14,15-epoxyicosatetraenoic acid
SMILES: C(\CC)=C\CC1C(C/C=C\C/C=C\C/C=C\CCCC(=O)O)O1
Compound: Met-Asn-Ser
SMILES: C(=O)([C@@H](N)CCSC)N[C@H](C(=O)N[C@H](C(=O)O)CO)CC(=O)N
Compound: methiin
SMILES: S(=O)(CC(N)C(=O)O)C
Compound: Met-Phe-Gly-Pro
SMILES: C(=O)([C@@H](N)CCSC)N[C@H](C(=O)NCC(=O)N1[C@H](C(=O)O)CCC1)CC=2C=CC=CC2
Compound: Met-Thr-Cys
SMILES: C(=O)([C@@H](N)CCSC)N[C@H](C(=O)N[C@H](C(=O)O)CS)[C@@H](C)O
Compound: Met-Trp-Asp
SMILES: C(=O)([C@@H](N)CCSC)N[C@H](C(=O)N[C@H](C(=O)O)CC(O)=O)CC1=CNC2=C1C=CC=C2
Compound: PC(14:1(9Z)/15:0)
SMILES: [C@](COC(=O)CCCCCCC/C=C\CCCC)(OC(=O)CCCCCCCCCCCCCC)([H])COP(OCC[N+](C)(C)C)([O-])=O
Compound: PC(14:1(9Z)/P-16:0)
SMILES: [C@](COC(=O)CCCCCCC/C=C\CCCC)(O/C=C\CCCCCCCCCCCCCC)([H])COP(OCC[N+](C)(C)C)([O-])=O
Compound: PC(14:1(9Z)/P-18:1(11Z))
SMILES: [C@](COC(=O)CCCCCCC/C=C\CCCC)(O/C=C\CCCCCCCC/C=C\CCCCCC)([H])COP(OCC[N+](C)(C)C)([O-])=O
Compound: PC(14:1(9Z)/P-18:1(9Z))
SMILES: [C@](COC(=O)CCCCCCC/C=C\CCCC)(O/C=C\CCCCCC/C=C\CCCCCCCC)([H])COP(OCC[N+](C)(C)C)([O-])=O
Compound: PC(15:0/20:3(5Z,8Z,11Z))
SMILES: [C@](COC(=O)CCCCCCCCCCCCCC)(OC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)([H])COP(OCC[N+](C)(C)C)([O-])=O
Compound: PC(15:0/22:4(7Z,10Z,13Z,16Z))
SMILES: [C@](COC(=O)CCCCCCCCCCCCCC)(OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)([H])COP(OCC[N+](C)(C)C)([O-])=O
Compound: (Z)-1-(glutathione-S-yl)-2-phenylacetohydroximate
SMILES: N[C@@H](CCC(=O)N[C@@H](CS/C(=N\O)/CC1=CC=CC=C1)C(=O)NCC(=O)O)C(=O)O
Compound: PC(15:0/22:5(4Z,7Z,10Z,13Z,16Z))
SMILES: [C@](COC(=O)CCCCCCCCCCCCCC)(OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)([H])COP(OCC[N+](C)(C)C)([O-])=O
Compound: PC(18:3(6Z,9Z,12Z)/20:5(5Z,8Z,11Z,14Z,17Z))
SMILES: [C@](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)(OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)([H])COP(OCC[N+](C)(C)C)([O-])=O
Compound: PC(20:1(11Z)/P-18:1(11Z))
SMILES: C(C(COC(CCCCCCCCC/C=C\CCCCCCCC)=O)O/C=C\CCCCCCCC/C=C\CCCCCC)OP([O-])(=O)OCC[N+](C)(C)C
Compound: 2-hydroxy-3,4-dioxopentyl dihydrogen phosphate
SMILES: P(OCC(O)C(=O)C(=O)C)(O)(O)=O
Compound: PE(14:0/18:3(6Z,9Z,12Z))
SMILES: [C@](COC(=O)CCCCCCCCCCCCC)(OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)([H])COP(OCCN)(O)=O
Compound: mycobilin a
SMILES: C=1(C(C=2NC(C=O)=C(C2C=C)C)=O)NC(=C(C1C)CCC(O)=O)/C=C/3\N=C(/C=C/4\NC(C(=C4C)C=C)=O)C(=C3CCC(O)=O)C
Compound: PE(14:0/P-18:0)
SMILES: P(OC[C@@H](COC(CCCCCCCCCCCCC)=O)O/C=C\CCCCCCCCCCCCCCCC)(=O)(OCC[NH3+])[O-]
Compound: PE(14:1(9Z)/14:1(9Z))
SMILES: [C@](COC(=O)CCCCCCC/C=C\CCCC)(OC(=O)CCCCCCC/C=C\CCCC)([H])COP(OCCN)(O)=O
Compound: PE(14:1(9Z)/16:1(9Z))
SMILES: [C@](COC(=O)CCCCCCC/C=C\CCCC)(OC(=O)CCCCCCC/C=C\CCCCCC)([H])COP(OCCN)(O)=O
Compound: PE(15:0/22:1(13Z))
SMILES: [C@](COC(=O)CCCCCCCCCCCCCC)(OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)([H])COP(OCCN)(O)=O
Compound: PE(16:0/P-18:1(11Z))
SMILES: P(OC[C@@H](COC(CCCCCCCCCCCCCCC)=O)O/C=C\CCCCCCCC/C=C\CCCCCC)(=O)(OCC[NH3+])[O-]
Compound: PE(16:1(9Z)/22:2(13Z,16Z))
SMILES: [C@](COC(=O)CCCCCCC/C=C\CCCCCC)(OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)([H])COP(OCCN)(O)=O
Compound: PE(16:1(9Z)/P-18:1(11Z))
SMILES: P(OC[C@@H](COC(CCCCCCC/C=C\CCCCCC)=O)O/C=C\CCCCCCCC/C=C\CCCCCC)(=O)(OCC[NH3+])[O-]
Compound: PE(18:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
SMILES: [C@](COC(=O)CCCCCCCCC/C=C\CCCCCC)(OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)([H])COP(OCCN)(O)=O
Compound: 9-Methylxanthine
SMILES: CN1C=NC2=C1NC(NC2=O)=O
Compound: mycobilin b
SMILES: C=1(/C=C/2\NC(=O)C(=C2C=C)C)NC(=C(C1C)CCC(O)=O)/C=C/3\N=C(C(C=4NC(=C(C4C)C=C)C=O)=O)C(=C3CCC(O)=O)C
Compound: biliverdin beta
SMILES: C=1(NC(/C=C/2\NC(C(=C2C)C=C)=O)=C(C1C)C=C)/C=C/3\N=C(\C=C/4\C(=C(C(N4)=O)C)CCC(O)=O)C(=C3C)CCC(O)=O
Compound: biliverdin delta
SMILES: C1(NC(/C=C/2\N=C(/C=C/3\N\C(=C/C4=NC(C(=C4CCC(O)=O)C)=O)\C(=C3C)CCC(O)=O)C(=C2C)C=C)=C(C1C)C=C)=O
Compound: PE(18:1(11Z)/P-18:1(9Z))
SMILES: P(OC[C@@H](COC(CCCCCCCCC/C=C\CCCCCC)=O)O/C=C\CCCCCC/C=C\CCCCCCCC)(=O)(OCC[NH3+])[O-]
Compound: PE(18:2(9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
SMILES: [C@](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)(OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)([H])COP(OCCN)(O)=O
Compound: PE(18:2(9Z,12Z)/24:1(15Z))
SMILES: [C@](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)(OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)([H])COP(OCCN)(O)=O
Compound: (9Z,12Z)-11-hydroxyoctadecadienoic acid
SMILES: C(=C\C(/C=C\CCCCC)O)\CCCCCCCC(=O)O
Compound: PE(18:2(9Z,12Z)/P-18:1(11Z))
SMILES: P(OC[C@@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)O/C=C\CCCCCCCC/C=C\CCCCCC)(=O)(OCC[NH3+])[O-]
Compound: PE(18:3(6Z,9Z,12Z)/24:1(15Z))
SMILES: [C@](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)(OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)([H])COP(OCCN)(O)=O
Compound: PE(18:3(9Z,12Z,15Z)/24:1(15Z))
SMILES: [C@](COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)(OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)([H])COP(OCCN)(O)=O
Compound: PE(20:0/22:5(4Z,7Z,10Z,13Z,16Z))
SMILES: [C@](COC(=O)CCCCCCCCCCCCCCCCCCC)(OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)([H])COP(OCCN)(O)=O
Compound: 3-(methylaminomethyl)indole
SMILES: C1=CC=C2C(=C1)C(=CN2)CNC
Compound: PE(20:1(11Z)/22:5(4Z,7Z,10Z,13Z,16Z))
SMILES: [C@](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)(OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)([H])COP(OCCN)(O)=O
Compound: PE(20:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
SMILES: [C@](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)(OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)([H])COP(OCCN)(O)=O
Compound: PE(20:1(11Z)/P-18:1(11Z))
SMILES: P(OC[C@@H](COC(CCCCCCCCC/C=C\CCCCCCCC)=O)O/C=C\CCCCCCCC/C=C\CCCCCC)(=O)(OCC[NH3+])[O-]
Compound: PE(20:1(11Z)/P-18:1(9Z))
SMILES: P(OC[C@@H](COC(CCCCCCCCC/C=C\CCCCCCCC)=O)O/C=C\CCCCCC/C=C\CCCCCCCC)(=O)(OCC[NH3+])[O-]
Compound: PE(20:2(11Z,14Z)/18:3(6Z,9Z,12Z))
SMILES: [C@](COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)(OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)([H])COP(OCCN)(O)=O
Compound: PE(20:2(11Z,14Z)/20:4(5Z,8Z,11Z,14Z))
SMILES: [C@](COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)(OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)([H])COP(OCCN)(O)=O
Compound: PE(20:2(11Z,14Z)/P-18:1(11Z))
SMILES: P(OC[C@@H](COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)O/C=C\CCCCCCCC/C=C\CCCCCC)(=O)(OCC[NH3+])[O-]
Compound: PE(22:4(7Z,10Z,13Z,16Z)/P-18:0)
SMILES: P(OC[C@@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)O/C=C\CCCCCCCCCCCCCCCC)(=O)(OCC[NH3+])[O-]
Compound: (13S)-hydroxy-(14S,15S)-epoxy-(5Z,8Z,11Z)-icosatrienoate
SMILES: O=C(CCC/C=C\C/C=C\C/C=C\[C@@H]([C@H]1[C@H](CCCCC)O1)O)[O-]
Compound: 13-hydroxy-(14R,15S)-epoxy-(5Z,8Z,11Z)-icosatrienoate(1-)
SMILES: O=C(CCC/C=C\C/C=C\C/C=C\C([C@@H]1[C@H](CCCCC)O1)O)[O-]
Compound: PG(16:1(9Z)/16:1(9Z))
SMILES: [H][C@@](COP(O)(=O)OC[C@@](COC(=O)CCCCCCC/C=C\CCCCCC)(OC(=O)CCCCCCC/C=C\CCCCCC)[H])(CO)O
Compound: 13,14,15-trihydroxy-(5Z,8Z,11Z)-icosatrienoate
SMILES: O=C(CCC/C=C\C/C=C\C/C=C\C(C(C(CCCCC)O)O)O)[O-]
Compound: 11,14,15-trihydroxy-(5Z,8Z,12E)-icosatrienoate(1-)
SMILES: O=C(CCC/C=C\C/C=C\CC(/C=C/C(C(CCCCC)O)O)O)[O-]
Compound: PI(16:0/16:2(9ZZ,12Z))
SMILES: [C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O)OP(OC[C@@H](COC(CCCCCCCCCCCCCCC)=O)OC(CCCCCCC/C=C\C/C=C\CCC)=O)(=O)O)O
Compound: SM(d17:1/24:1(15Z))
SMILES: [C@]([C@@](/C=C/CCCCCCCCCCCC)(O)[H])(NC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)([H])COP(OCC[N+](C)(C)C)([O-])=O
Compound: anaerobilin
SMILES: C=1(NC=C(C1C)C=C)/C=C/2\N=C(\C=C/3\C(=C(\C(=C\C4=NC(C=C)C(=C4C=C)C)\N3)C)CCC(O)=O)C(=C2C)CCC(O)=O
Compound: N-lauroylsphingosine-1-phosphocholine
SMILES: CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCC
Compound: Cer(d18:1(8Z)/19:0)
SMILES: [C@]([C@@](CCCC/C=C\CCCCCCCCC)(O)[H])(NC(=O)CCCCCCCCCCCCCCCCCC)([H])CO
Compound: 8-amino-8-demethylriboflavin
SMILES: C(N1C=2C(=NC3=C1C=C(C(=C3)C)N)C(NC(N2)=O)=O)[C@H](O)[C@H](O)[C@H](O)CO
Compound: sterone-ring
SMILES: C12C(C3C(CC1)CCCC3)CCC4C2CCC4
Compound: Val-Ala-Gly
SMILES: C(=O)([C@@H](N)C(C)C)N[C@H](C(=O)NCC(=O)O)C
Compound: Val-Pro-Ser
SMILES: C(N1[C@H](C(=O)N[C@H](C(=O)O)CO)CCC1)([C@@H](N)C(C)C)=O
Compound: 8-demethyl-8-(methylamino)riboflavin
SMILES: C(N1C=2C(=NC3=C1C=C(C(=C3)C)NC)C(NC(N2)=O)=O)[C@H](O)[C@H](O)[C@H](O)CO
Compound: 11,12,15-trihydroxy-(5Z,8Z,13E)-icosatrienoate
SMILES: O=C(CCC/C=C\C/C=C\CC(C(/C=C/C(CCCCC)O)O)O)[O-]
Compound: 13-hydroxy-14,15-epoxy-(5Z,8Z,11Z)-icosatrienoate
SMILES: O=C(CCC/C=C\C/C=C\C/C=C\C(C1C(CCCCC)O1)O)[O-]
Compound: (R)-2-(phosphonomethyl)malic acid
SMILES: C([C@](CP(=O)(O)O)(C(O)=O)O)C(O)=O
Compound: 7-HETE
SMILES: O=C(CCC/C=C\C(/C=C\C/C=C\C/C=C\CCCCC)O)O
Compound: 13-HETE
SMILES: O=C(CCC/C=C\C/C=C\C/C=C\C(/C=C\CCCCC)O)O
Compound: (14R)-HDoHE
SMILES: C(C(O)=O)C/C=C\C/C=C\C\C=C/C=C/[C@@H](C/C=C\C/C=C\CC)O
Compound: (14S)-HDoHE
SMILES: C(C(O)=O)C/C=C\C/C=C\C\C=C/C=C/[C@H](C/C=C\C/C=C\CC)O
Compound: (4Z,7Z,10Z,12E,14S,16Z,19Z)-14,22-dihydroxydocosahexaenoic acid
SMILES: C(C(O)=O)C/C=C\C/C=C\C/C=C\C=C\[C@H](C/C=C\C/C=C\CCO)O
Compound: (4Z,7Z,10Z,12E,14R,16Z,19Z)-14,22-dihydroxydocosahexaenoic acid
SMILES: C(C(O)=O)C/C=C\C/C=C\C/C=C\C=C\[C@@H](C/C=C\C/C=C\CCO)O
Compound: pyridinium-3,5-biscarboxylate mononucleotide(3-)
SMILES: O(C[C@H]1O[C@@H]([N+]2=CC(=CC(=C2)C([O-])=O)C(=O)[O-])[C@@H]([C@@H]1O)O)P([O-])(=O)[O-]
Compound: (4Z,7Z,10Z,12E,14S,16Z,19Z,21R)-dihydroxydocosahexaenoic acid
SMILES: C(C(O)=O)C/C=C\C/C=C\C\C=C/C=C/[C@H](C/C=C\C/C=C\[C@@H](C)O)O
Compound: 5-carboxy-1-(5-O-phosphono-beta-D-ribofuranosyl)pyridinium-3-carbonyl adenylate(3-)
SMILES: O(C[C@H]1O[C@@H]([N+]2=CC(=CC(=C2)C([O-])=O)C(=O)OP(OC[C@H]3O[C@@H](N4C=5N=CN=C(N)C5N=C4)[C@@H]([C@@H]3O)O)(=O)[O-])[C@@H]([C@@H]1O)O)P([O-])(=O)[O-]
Compound: 1-(5-O-phosphono-beta-D-ribofuranosyl)-5-(sulfanylcarbonyl)pyridinium-3-carbonyl adenylate(3-)
SMILES: O(C[C@H]1O[C@@H]([N+]2=CC(=CC(=C2)C([S-])=O)C(=O)OP(OC[C@H]3O[C@@H](N4C=5N=CN=C(N)C5N=C4)[C@@H]([C@@H]3O)O)(=O)[O-])[C@@H]([C@@H]1O)O)P([O-])(=O)[O-]
Compound: 5-methoxysalicylaldehyde
SMILES: C=1(C=CC(=CC1C=O)OC)O
Compound: (4Z,7Z,10Z,12E,14S,16Z,19Z,21S)-dihydroxydocosahexaenoic acid
SMILES: C(C(O)=O)C/C=C\C/C=C\C\C=C/C=C/[C@H](C/C=C\C/C=C\[C@H](C)O)O
Compound: (4Z,7Z,10Z,12E,14R,16Z,19Z,21R)-dihydroxydocosahexaenoic acid
SMILES: C(C(O)=O)C/C=C\C/C=C\C\C=C/C=C/[C@@H](C/C=C\C/C=C\[C@@H](C)O)O
Compound: 11 hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoate
SMILES: O=C(CCC/C=C\C/C=C\CC(/C=C/[C@@H]1[C@H](CCCCC)O1)O)[O-]
Compound: 2,4-diaminopteridine-6-carbaldehyde
SMILES: C12=NC=C(N=C2C(=NC(=N1)N)N)C=O
Compound: (4Z,7Z,10Z,12E,14R,16Z,19Z,21S)-dihydroxydocosahexaenoic acid
SMILES: C(C(O)=O)C/C=C\C/C=C\C\C=C/C=C/[C@@H](C/C=C\C/C=C\[C@H](C)O)O
Compound: 2-hydroxy-1-naphthaldehyde
SMILES: C12=CC=CC=C2C=CC(=C1C=O)O
Compound: 20-hydroxyprostaglandin E2
SMILES: C(\[C@H]1[C@@H](CC([C@@H]1C/C=C\CCCC(O)=O)=O)O)=C/[C@H](CCCCCO)O
Compound: 5-formylsalicylic acid
SMILES: C=1(C(=CC(=CC1)C=O)C(=O)O)O
Compound: pyridinium-3,5-bisthiocarboxylate mononucleotide(3-)
SMILES: O(C[C@H]1O[C@@H]([N+]2=CC(=CC(=C2)C([S-])=O)C([S-])=O)[C@@H]([C@@H]1O)O)P([O-])(=O)[O-]
Compound: Ni(II)-pyridinium-3,5-bisthiocarboxylate mononucleotide(1-)
SMILES: O(C[C@H]1O[C@@H]([N+]2=CC3=C4C(=C2)C(=[S+][Ni-]4SC3=O)O)[C@@H]([C@@H]1O)O)P([O-])(=O)[O-]
Compound: aclonifen
SMILES: C=1(C(=CC=C(C1Cl)OC=2C=CC=CC2)[N+](=O)[O-])N
Compound: 1,2-naphthoquinone-4-sulfonic acid
SMILES: C1=2C=CC=CC2C(=CC(C1=O)=O)S(=O)(=O)O
Compound: prohexadione
SMILES: C1(CC(C(C(C1)=O)C(=O)CC)=O)C(=O)O
Compound: 2,3-dihydro-1,4-benzodioxine-6-carbaldehyde
SMILES: O1CCOC2=C1C=CC(=C2)C=O
Compound: 20-hydroxy-20-oxoleukotriene B4-20-(beta-D-glucuronide)
SMILES: C([C@H](/C=C/C=C/C=C\[C@H](CCCC(O)=O)O)O)/C=C\CCCCC(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O1)C(O)=O)=O
Compound: 3-acetylcoumarin
SMILES: C12=CC=CC=C1C=C(C(O2)=O)C(=O)C
Compound: (24S)-hydroxycholesterol 24-sulfate
SMILES: [C@@]12([C@]3([C@](CC[C@@]1([C@@]4(C(C[C@H](CC4)O)=CC2)C)[H])([C@](CC3)([C@H](C)CC[C@@H](C(C)C)OS(O)(=O)=O)[H])C)[H])[H]
Compound: (24S)-hydroxycholesterol 3-sulfate
SMILES: [C@@]12([C@]3([C@](CC[C@@]1([C@@]4(C(C[C@H](CC4)OS(O)(=O)=O)=CC2)C)[H])([C@](CC3)([C@H](C)CC[C@@H](C(C)C)O)[H])C)[H])[H]
Compound: (24S)-hydroxycholesterol 3,24-disulfate
SMILES: [C@@]12([C@]3([C@](CC[C@@]1([C@@]4(C(C[C@H](CC4)OS(O)(=O)=O)=CC2)C)[H])([C@](CC3)([C@H](C)CC[C@@H](C(C)C)OS(O)(=O)=O)[H])C)[H])[H]
Compound: 19-hydroxyleukotriene B4(1-)
SMILES: C([C@H](/C=C/C=C/C=C\[C@H](CCCC([O-])=O)O)O)/C=C\CCCC(C)O
Compound: 18-hydroxyleukotriene B4(1-)
SMILES: C([C@H](/C=C/C=C/C=C\[C@H](CCCC([O-])=O)O)O)/C=C\CCC(CC)O
Compound: chlormequat chloride
SMILES: [Cl-].[N+](CCCl)(C)(C)C
Compound: pyridinium-3,5-biscarboxylic acid mononucleotide
SMILES: O(C[C@H]1O[C@@H]([N+]2=CC(=CC(=C2)C(O)=O)C(=O)O)[C@@H]([C@@H]1O)O)P(O)(=O)O
Compound: 5-carboxy-1-(5-O-phosphono-beta-D-ribofuranosyl)pyridinium-3-carbonyl adenylate
SMILES: O(C[C@H]1O[C@@H]([N+]2=CC(=CC(=C2)C(O)=O)C(=O)OP(OC[C@H]3O[C@@H](N4C=5N=CN=C(N)C5N=C4)[C@@H]([C@@H]3O)O)(=O)O)[C@@H]([C@@H]1O)O)P(O)(=O)O
Compound: 1-(5-O-phosphono-beta-D-ribofuranosyl)-5-(sulfanylcarbonyl)pyridinium-3-carbonyl adenylate
SMILES: O(C[C@H]1O[C@@H]([N+]2=CC(=CC(=C2)C(S)=O)C(=O)OP(OC[C@H]3O[C@@H](N4C=5N=CN=C(N)C5N=C4)[C@@H]([C@@H]3O)O)(=O)O)[C@@H]([C@@H]1O)O)P(O)(=O)O
Compound: pyridinium-3,5-bisthiocarboxylic acid mononucleotide
SMILES: O(C[C@H]1O[C@@H]([N+]2=CC(=CC(=C2)C(S)=O)C(S)=O)[C@@H]([C@@H]1O)O)P(O)(=O)O
Compound: Ni(II)-pyridinium-3,5-bisthiocarboxylic acid mononucleotide
SMILES: O(C[C@H]1O[C@@H]([N+]2=CC3=C4C(=C2)C(=[S+][Ni-]4SC3=O)O)[C@@H]([C@@H]1O)O)P(O)(=O)O
Compound: 3,4-dihydro-7-methoxy-2-methylene-3-oxo-2H-1,4-benzoxazine-5-carboxylic acid
SMILES: COc1cc2OC(=C)C(=O)Nc2c(c1)C(O)=O
Compound: 4'-adenylkanamycin A
SMILES: NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O[C@@H]4[C@H](O[C@H](O[C@H]5[C@@H]([C@H]([C@@H](C[C@@H]5N)N)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)N)O)O)[C@@H]([C@H]4O)O)CN)O)[C@@H](O)[C@H]3O
Compound: 6-chloro-4-hydroxycoumarin
SMILES: C=12C=CC(=CC1C(=CC(O2)=O)O)Cl
Compound: 5-hydroxybenzimidazole
SMILES: C=1(C=CC2=C(C1)N=CN2)O
Compound: (13R)-S-glutathionyl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoate(2-)
SMILES: [NH3+][C@@H](CCC(=O)N[C@H](C(=O)NCC(=O)[O-])CS[C@H](/C=C/C=C/C=C\C/C=C\CCC([O-])=O)[C@H](C/C=C\C/C=C\CC)O)C(=O)[O-]
Compound: (13R)-glycinylcystein-S-yl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoate(1-)
SMILES: [NH3+][C@H](C(=O)NCC(=O)[O-])CS[C@H](\C=C\C=C\C=C/C/C=C\CCC([O-])=O)[C@H](C/C=C\C/C=C\CC)O
Compound: L-sorbose 1-phosphate(2-)
SMILES: [C@H](O)([C@H](O)C(COP(=O)([O-])[O-])=O)[C@H](CO)O
Compound: (13R)-S-cysteinyl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoate(1-)
SMILES: [NH3+][C@H](C(=O)[O-])CS[C@H](/C=C/C=C/C=C\C/C=C\CCC([O-])=O)[C@H](C/C=C\C/C=C\CC)O
Compound: 1-hexadecanoyl-2-[(11Z,14Z,17Z)-icosatrienoyl]-sn-glycero-3-phosphocholine
SMILES: C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(CCCCCCCCC/C=C\C/C=C\C/C=C\CC)=O)COC(CCCCCCCCCCCCCCC)=O
Compound: cholesteryl (11Z,14Z,17Z)-icosatrienoate
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC=C2C[C@H](C1)OC(=O)CCCCCCCCC/C=C\C/C=C\C/C=C\CC)[H])(CC[C@@]4([C@H](C)CCCC(C)C)[H])[H])C)[H])C
Compound: (1Z)-N-{(5S)-6-hydroxy-5-[(E)-(1-hydroxybutylidene)amino]hexyl}butanimidic acid
SMILES: CCC/C(=N/CCCC[C@](CO)([H])/N=C(\CCC)/O)/O
Compound: (1Z)-N-{(5S)-6-hydroxy-5-[(E)-(1-hydroxyhexylidene)amino]hexyl}hexanimidic acid
SMILES: CCCCC/C(=N/CCCC[C@](CO)([H])\N=C(\CCCCC)/O)/O
Compound: (3R)-3-[(carboxymethyl)amino]butanoic acid
SMILES: C[C@H](CC(=O)O)NCC(=O)O
Compound: (1Z,3R)-N-[(5S)-6-(acetyloxy)-5-{(E)-[(3R)-1-hydroxy-3-isocyanobutylidene]amino}hexyl]-3-isocyanobutanimidic acid
SMILES: C[C@@](C/C(=N/CCCC[C@](COC(C)=O)([H])\N=C(\C[C@](C)([H])[N+]#[C-])/O)/O)([H])[N+]#[C-]
Compound: (1Z,3R)-N-[(5S)-6-hydroxy-5-{(E)-[(3R)-1-hydroxy-3-isocyanobutylidene]amino}hexyl]-3-isocyanobutanimidic acid
SMILES: C[C@@](C/C(=N/CCCC[C@](CO)([H])\N=C(\C[C@](C)([H])[N+]#[C-])/O)/O)([H])[N+]#[C-]
Compound: (1Z)-N-{(5S)-6-hydroxy-5-[(E)-(1-hydroxydecylidene)amino]hexyl}decanimidic acid
SMILES: CCCCCCCCC/C(=N/CCCC[C@](CO)([H])\N=C(\CCCCCCCCC)/O)/O
Compound: (3R)-3-[(carboxymethyl)amino]decanoic acid
SMILES: CCCCCCC[C@@](CC(=O)O)([H])NCC(=O)O
Compound: (E,Z)-N~2~,N~6~-bis[(3R)-1-hydroxy-3-isocyanodecylidene]-L-lysine
SMILES: CCCCCCC[C@@](C/C(=N/CCCC[C@@]([H])(C(=O)O)\N=C(\C[C@](CCCCCCC)([H])[N+]#[C-])/O)/O)([H])[N+]#[C-]
Compound: (E,Z)-N~2~,N~6~-bis[(3R)-1-hydroxy-3-isocyanododecylidene]-L-lysine
SMILES: CCCCCCCCC[C@@](C/C(=N/CCCC[C@@]([H])(C(=O)O)\N=C(\C[C@](CCCCCCCCC)([H])[N+]#[C-])/O)/O)([H])[N+]#[C-]
Compound: prohexadione(2-)
SMILES: C1(CC(=C(C(C1)=O)C(=O)CC)[O-])C(=O)[O-]
Compound: prohexadione-calcium
SMILES: C1(CC(=C(C(C1)=O)C(=O)CC)[O-])C(=O)[O-].[Ca+2]
Compound: dehydroacetic acid
SMILES: C1(C(C(C=C(O1)C)=O)C(=O)C)=O
Compound: methyl beta-(acetylthio)isobutyrate
SMILES: CC(SCC(C(OC)=O)C)=O
Compound: (R)-3-(acetylthio)isobutyric acid
SMILES: CC(SC[C@@H](C(O)=O)C)=O
Compound: (9Z)-heptadecenoate
SMILES: C(CCC/C=C\CCCCCCCC(=O)[O-])CCC
Compound: homocysteine sulfinic acid
SMILES: S(O)(=O)CCC(N)C(=O)O
Compound: diacetylspermidine
SMILES: CC(N(CCCCNCCCN)C(C)=O)=O
Compound: (E)-1-hydroxy-2-(non-1-en-1-yl)quinolin-4-one
SMILES: N1(C2=C(C=CC=C2)C(C=C1/C=C/CCCCCCC)=O)O
Compound: (13R,14S)-dihydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoate
SMILES: C(\C=C\C=C\[C@H]([C@@H](O)C/C=C\C/C=C\CC)O)=C\C/C=C\CCC([O-])=O
Compound: (7R,14S)-dihydroxy-(4Z,8E,10E,12Z,16Z,19Z)-docosahexaenoate
SMILES: C(CC/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@H](C/C=C\C/C=C\CC)O)([O-])=O
Compound: 11-oxo-ETE-CoA
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CCC/C=C\C/C=C\CC(/C=C/C=C\CCCCC)=O)=O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O
Compound: 15-oxo-ETE-CoA
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CCC/C=C\C/C=C\C\C=C/C=C/C(CCCCC)=O)=O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O
Compound: PE(12:0/16:0)
SMILES: [C@](COC(=O)CCCCCCCCCCC)(OC(=O)CCCCCCCCCCCCCCC)([H])COP(OCCN)(O)=O
Compound: PA(14:1(9Z)/16:0)
SMILES: [C@](COC(=O)CCCCCCC/C=C\CCCC)(OC(=O)CCCCCCCCCCCCCCC)([H])COP(O)(O)=O
Compound: PA(14:0/16:1(9Z))
SMILES: [C@](COC(=O)CCCCCCCCCCCCC)(OC(=O)CCCCCCC/C=C\CCCCCC)([H])COP(O)(O)=O
Compound: Engeletin
SMILES: C=1C(=CC2=C(C1O)C([C@@H]([C@H](O2)C=3C=CC(=CC3)O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O)=O)O
Compound: 2-ethyl-2-butenoic acid
SMILES: OC(=O)C(CC)=CC
Compound: isonitramine
SMILES: C1[C@@]2(CCCN1)[C@@H](CCCC2)O
Compound: (R)-2-hydroxy-3-oxo-4-(phosphonooxy)butanoic acid
SMILES: O(P(O)(O)=O)CC([C@H](C(=O)O)O)=O
Compound: (S)-3,4-dihydroxy-2-oxobutanoic acid
SMILES: OC[C@@H](C(C(O)=O)=O)O
Compound: 9,10-epoxy-18-hydroxyoctadecanoate
SMILES: C1(CCCCCCCC(=O)[O-])C(CCCCCCCCO)O1
Compound: (9S,10R)-9,10-epoxy-18-hydroxyoctadecanoate
SMILES: [C@H]1(CCCCCCCC(=O)[O-])[C@@H](CCCCCCCCO)O1
Compound: (9R,10S)-9,10-epoxy-18-hydroxyoctadecanoate
SMILES: [C@@H]1(CCCCCCCC(=O)[O-])[C@H](CCCCCCCCO)O1
Compound: (9R,10S)-9,10-epoxyoctadecanoate
SMILES: [C@@H]1(CCCCCCCC(=O)[O-])[C@H](CCCCCCCC)O1
Compound: (9S,10R)-epoxyoctadecanoate
SMILES: [C@H]1(CCCCCCCC(=O)[O-])[C@@H](CCCCCCCC)O1
Compound: 9,10-epoxy-17-hydroxyoctadecanoate
SMILES: C1(CCCCCCCC(=O)[O-])C(CCCCCCC(O)C)O1
Compound: alpha-D-Xyl-(1->6)-[alpha-D-Xyl-(1->6)-beta-D-Glc-(->4)]-beta-D-Glc
SMILES: [C@H]1([C@H](O[C@H]([C@@H]([C@H]1O)O)O)CO[C@@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O[C@@H]3O[C@@H]([C@H]([C@@H]([C@H]3O)O)O)CO[C@@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O
Compound: 9,10-epoxy-18-hydroxy-(12Z)-octadecenoate
SMILES: C1(C(C/C=C\CCCCCO)O1)CCCCCCCC(=O)[O-]
Compound: alpha-D-Xyl-(1->6)-[alpha-D-Xyl-(1->6)-[alpha-D-Xyl-(1->6)-beta-D-Glc-(1->4)]-beta-D-Glc-(1->4)]-beta-D-Glc-(1->4)-beta-D-Glc-(1->4)-beta-D-GlC-(1->4)-D-Glc
SMILES: O([C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@@H]3CO)O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@@H]4CO)O[C@@H]5[C@H](O)[C@@H](O)C(O[C@@H]5CO)O)[C@@H]6O[C@@H]([C@@H](O[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)CO[C@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]6O)CO[C@H]9OC[C@@H](O)[C@H](O)[C@H]9O
Compound: 12,13-epoxy-18-hydroxy-(9Z)-octadecenoate
SMILES: C(=C\CC1OC1CCCCCO)\CCCCCCCC(=O)[O-]
Compound: optovin
SMILES: N1C(S\C(\C1=O)=C\C2=C(N(C(=C2)C)C3=CN=CC=C3)C)=S
Compound: tetrahydroxy-1,4-benzoquinone hydrate
SMILES: C1(=C(C(C(=C(C1=O)O)O)=O)O)O.O.O
Compound: tetrahydroxy-1,4-benzoquinone
SMILES: C1(=C(C(C(=C(C1=O)O)O)=O)O)O
Compound: 5,6-epoxy-20-hydroxy-(8Z,11Z,14Z)-icosatrienoate
SMILES: C(CCCO)C/C=C\C/C=C\C/C=C\CC1C(CCCC([O-])=O)O1
Compound: 8,9-epoxy-20-hydroxy-(5Z,11Z,14Z)-icosatrienoate
SMILES: C(CCCO)C/C=C\C/C=C\CC1C(C/C=C\CCCC([O-])=O)O1
Compound: 11,12-epoxy-20-hydroxy-(5Z,8Z,14Z)-icosatrienoate
SMILES: C(CCCO)C/C=C\CC1C(C/C=C\C/C=C\CCCC([O-])=O)O1
Compound: 14,15-epoxy-20-hydroxy-(5Z,8Z,11Z)-icosatrienoate
SMILES: C(CCCO)CC1C(C/C=C\C/C=C\C/C=C\CCCC([O-])=O)O1
Compound: gamma-3,4-trihydroxybenzenepentanoic acid
SMILES: C1(=CC=C(C(=C1)O)O)CC(CCC(O)=O)O
Compound: 5-(3,4-dihydroxyphenyl)-4-oxopentanoic acid
SMILES: C1(=CC=C(C(=C1)O)O)CC(CCC(O)=O)=O
Compound: 2'-O-acetylsalicin
SMILES: [C@@H]1(OC=2C(=CC=CC2)CO)O[C@@H]([C@@H](O)[C@@H]([C@H]1OC(=O)C)O)CO
Compound: 3'-O-acetylsalicin
SMILES: [C@@H]1(OC=2C(=CC=CC2)CO)O[C@@H]([C@@H](O)[C@@H]([C@H]1O)OC(=O)C)CO
Compound: 6'-O-acetylsalicin
SMILES: [C@@H]1(OC=2C(=CC=CC2)CO)O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)COC(C)=O
Compound: (3R)-1,2-didehydro-3-hydroxy-16-methoxy-2,3-dihydrotabersonine
SMILES: [C@@]123C(=NC4=C1C=CC(=C4)OC)[C@](C[C@]5([C@@]2(N(CC=C5)CC3)[H])CC)(C(=O)OC)O
Compound: (R)-3,4-dihydroxy-2-oxobutanoic acid
SMILES: OC[C@H](C(C(O)=O)=O)O
Compound: (2R,5S)-2,5-diammoniohexanoate
SMILES: [O-]C([C@@H](CC[C@H](C)[NH3+])[NH3+])=O
Compound: 16alpha-hydroxyestrone 3-O-(beta-D-glucuronide)
SMILES: C1[C@]2([C@]3([C@@](C4=C(CC3)C=C(C=C4)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C(O)=O)(CC[C@@]2(C(=O)[C@@H]1O)C)[H])[H])[H]
Compound: 16alpha-hydroxyestrone 16-O-(beta-D-glucuronide)
SMILES: C1[C@]2([C@]3([C@@](C4=C(C=C(O)C=C4)CC3)(CC[C@@]2(C(=O)[C@@H]1O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C(O)=O)C)[H])[H])[H]
Compound: 17alpha-estradiol 17-O-(beta-D-glucuronide)
SMILES: C1[C@]2([C@]3([C@@](C4=C(C=C(O)C=C4)CC3)(CC[C@@]2([C@H](O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C(O)=O)C1)C)[H])[H])[H]
Compound: epitestosterone 17-O-(beta-D-glucuronide)
SMILES: [C@@]12([C@@]([C@@]3(C(CC1)=CC(CC3)=O)C)(CC[C@]4(C)[C@@H](CC[C@@]24[H])O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C(O)=O)[H])[H]
Compound: gamma-3-dihydroxybenzenepentanoic acid
SMILES: C1(=CC=CC(=C1)O)CC(CCC(O)=O)O
Compound: gamma-4-dihydroxybenzenepentanoic acid
SMILES: C1(=CC=C(C=C1)O)CC(CCC(O)=O)O
Compound: 13(S)-HETE
SMILES: O=C(CCC/C=C\C/C=C\C/C=C\[C@H](/C=C\CCCCC)O)O
Compound: 13(R)-HODE
SMILES: C(CCCCCCC\C=C/C=C/[C@@H](CCCCC)O)(=O)O
Compound: salipurposide
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C3=C(OC(CC3=O)C4=CC=C(O)C=C4)C=C(O)C2)CO
Compound: 7-oxoresolvin D2(1-)
SMILES: C(C/C=C\CC(/C=C/C=C\C=C\C=C\[C@H]([C@H](C/C=C\CC)O)O)=O)C([O-])=O
Compound: 16-oxoresolvin D2(1-)
SMILES: C(C/C=C\C[C@@H](\C=C\C=C/C=C/C=C/C([C@H](C/C=C\CC)O)=O)O)C([O-])=O
Compound: Rosarin
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC/C=C/C2=CC=CC=C2)CO[C@@H]3O[C@H]([C@H](O)[C@H]3O)CO
Compound: salicortin
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C(COC(=O)[C@@]3(O)C(=O)CCC=C3)=CC=CC2)CO
Compound: (S)-2,4-dihydroxy-3-oxobutanoic acid
SMILES: OCC([C@@H](C(O)=O)O)=O
Compound: 5-(3,4-dihydroxyphenyl)pentanoic acid
SMILES: C=1(C=CC(=C(C1)O)O)CCCCC(O)=O
Compound: (2E)-3-phenyl-2-propen-1-yl-6-O-beta-D-xylopyranosyl-beta-D-glucopyranoside
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC/C=C/C2=CC=CC=C2)CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O
Compound: (2E)-3-phenyl-2-propen-1-yl-6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC/C=C/C2=CC=CC=C2)CO[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O
Compound: quizalofop-P
SMILES: C1=C(N=C2C(=N1)C=C(C=C2)Cl)OC3=CC=C(C=C3)O[C@@H](C(O)=O)C
Compound: salireposide
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(COC(=O)C3=CC=CC=C3)C=C(O)C=C2)CO
Compound: 2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoic acid
SMILES: C1=C(N=C2C(=N1)C=C(C=C2)Cl)OC3=CC=C(C=C3)OC(C(O)=O)C
Compound: 2'-acetylsalicortin
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](OC(C)=O)[C@@H]1OC=2C(COC(=O)[C@@]3(O)C(=O)CCC=C3)=CC=CC2)CO
Compound: 3'-acetylsalicortin
SMILES: O1[C@@H]([C@@H](O)[C@H](OC(C)=O)[C@@H](O)[C@@H]1OC=2C(COC(=O)[C@@]3(O)C(=O)CCC=C3)=CC=CC2)CO
Compound: 6'-acetylsalicortin
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C(COC(=O)[C@@]3(O)C(=O)CCC=C3)=CC=CC2)COC(C)=O
Compound: (S)-quizalofop
SMILES: C1=C(N=C2C(=N1)C=C(C=C2)Cl)OC3=CC=C(C=C3)O[C@H](C(O)=O)C
Compound: isograndidentatin A
SMILES: O[C@@H]1[C@@H](O)[C@@H]([C@H](O[C@H]1O[C@@H]2CCCC[C@@H]2O)COC(=O)\C=C\C3=CC=C(C=C3)O)O
Compound: isograndidentatin B
SMILES: O[C@@H]1[C@@H](O)[C@@H]([C@H](O[C@H]1O[C@@H]2CCCC[C@@H]2O)CO)OC(=O)\C=C\C3=CC=C(C=C3)O
Compound: 5-(3-hydroxyphenyl)pentanoic acid
SMILES: OC=1C=C(CCCCC(O)=O)C=CC1
Compound: 5-(4-hydroxyphenyl)pentanoic acid
SMILES: O=C(O)CCCCC=1C=CC(=CC1)O
Compound: 3'-O-benzoylsalicin
SMILES: [C@H]1([C@H]([C@H](OC=2C(CO)=CC=CC2)O[C@@H]([C@H]1O)CO)O)OC(=O)C3=CC=CC=C3
Compound: HCH-acetylsalicortin
SMILES: [C@@H]1([C@@H](O[C@@H]([C@H]([C@@H]1O)O)COC(C2(C(=O)CCC=C2)O)=O)OC=3C(COC(C4(C(=O)CCC=C4)O)=O)=CC=CC3)OC(=O)C
Compound: (2Z,10Z)-3-hydroxy-5,17-dioxo-4,5-secoestra-2,10-diene-3-oate
SMILES: C1[C@]2([C@]3([C@@](/C(/C(CC3)=O)=C/C=C(\O)/C(=O)[O-])(CC[C@@]2(C(=O)C1)C)[H])[H])[H]
Compound: (+)-isoafricanol
SMILES: [C@@]12([C@]3([C@@H](CC(C[C@]1([C@@H](CC2)C)O)(C)C)C3)C)[H]
Compound: (-)-spiroviolene
SMILES: [H][C@@]12CC[C@@]3([C@@H](C)CC[C@H]3C)C1=C[C@@]1(C)CCC(C)(C)[C@@]21[H]
Compound: CDP-D-ribulose(2-)
SMILES: O(P(OP(OC[C@H]([C@H](C(CO)=O)O)O)(=O)[O-])(=O)[O-])C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N2C(N=C(C=C2)N)=O
Compound: CDP-D-ribose(2-)
SMILES: O(P(OP(OC[C@H]([C@H]([C@H](C([H])=O)O)O)O)(=O)[O-])(=O)[O-])C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N2C(N=C(C=C2)N)=O
Compound: 20-hydroxyprostaglandin E1
SMILES: [C@H]1([C@H]([C@H](O)CC1=O)/C=C/[C@H](CCCCCO)O)CCCCCCC(O)=O
Compound: Valerylglycine
SMILES: C(CNC(=O)CCCC)(=O)O
Compound: tsukubadiene
SMILES: [H][C@@]12CC[C@H](C)\C1=C\[C@@]1(C)CCC(C)(C)[C@]1([H])C\C=C(C)/C2
Compound: 20-hydroxyprostaglandin A1
SMILES: [C@H]1([C@H](C=CC1=O)/C=C/[C@H](CCCCCO)O)CCCCCCC(O)=O
Compound: (2S,3R,6S,9S)-(-)-protoillud-7-ene
SMILES: C1=C([C@@]2(CC[C@@]2([C@@]3([C@]1(CC(C3)(C)C)[H])[H])C)[H])C
Compound: (3S)-(+)-asterisca-2(9),6-diene
SMILES: C[C@H]1CC\C=C(C)/CC2=C1CC(C)(C)C2
Compound: 3-oxochenodeoxycholoyl-CoA
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4(CC[C@@]6([C@]7(CCC(C[C@]7(C[C@H]([C@@]56[H])O)[H])=O)C)[H])C)[H])[H])[H])=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O
Compound: (-)-alpha-amorphene
SMILES: C1CC(=C[C@]2([C@@]1(C(=CC[C@H]2C(C)C)C)[H])[H])C
Compound: 3-oxocholoyl-CoA
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4([C@H](C[C@@]6([C@]7(CCC(C[C@]7(C[C@H]([C@@]56[H])O)[H])=O)C)[H])O)C)[H])[H])[H])=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O
Compound: (+)-corvol ether A
SMILES: [C@@H]1(CC[C@]2([C@]3([C@@]1(CC[C@@](C3)(C)O2)[H])[H])C(C)C)C
Compound: (+)-corvol ether B
SMILES: [C@]123[C@@](CC[C@@](C1)(C)O[C@]2(C(C)C)[H])([H])[C@H](CC3)C
Compound: 3-oxodeoxycholoyl-CoA
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4([C@H](C[C@@]6([C@]7(CCC(C[C@]7(CC[C@@]56[H])[H])=O)C)[H])O)C)[H])[H])[H])=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O
Compound: trimethyl(octadecyl)silane
SMILES: [Si](CCCCCCCCCCCCCCCCCC)(C)(C)C
Compound: 3-oxocholan-24-oyl-CoA
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4(CC[C@@]6([C@]7(CCC(C[C@]7(CC[C@@]56[H])[H])=O)C)[H])C)[H])[H])[H])=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O
Compound: N-propanoyl-L-methionine
SMILES: C(=O)([C@@H](NC(=O)CC)CCSC)O
Compound: (5S,6R)-dihydroxy-(7E,9E,11Z,14Z)-icosatetraenoate
SMILES: C([C@@H]([C@@H](/C=C/C=C/C=C\C/C=C\CCCCC)O)O)CCC(=O)[O-]
Compound: (5S,15S)-dihydroperoxy-(6E,8Z,11Z,13E)-icosatetraenoate
SMILES: C(CCC[C@@H](/C=C/C=C\C/C=C\C=C\[C@H](CCCCC)OO)OO)([O-])=O
Compound: pivaloyl-CoA
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C(C)(C)C)=O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O
Compound: (5S)-hydroxy-(15S)-hydroperoxy-(6E,8Z,11Z,13E)-icosatetraenoate
SMILES: C(CCC[C@@H](/C=C/C=C\C/C=C\C=C\[C@H](CCCCC)OO)O)([O-])=O
Compound: (5S,6R)-dihydroxy-(15S)-hydroperoxy-(7E,9E,11Z,13E)-icosatetraenoate
SMILES: C(CCC[C@@H]([C@@H](/C=C/C=C/C=C\C=C\[C@@H](OO)CCCCC)O)O)([O-])=O
Compound: pyridinestrone-3-carboxylate
SMILES: C1[C@]2([C@]3([C@@](C4=C(N=C(C=C4)C([O-])=O)CC3)(CC[C@@]2(C(=O)C1)C)[H])[H])[H]
Compound: 2-O-[6-O-octanoyl-alpha-D-glucosyl-(1->6)-alpha-D-glucosyl]-D-glyceric acid
SMILES: [C@@H]1(O)[C@@H](CO[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(CCCCCCC)=O)O)O)O)O[C@@H]([C@@H]([C@H]1O)O)O[C@@H](C(=O)O)CO
Compound: 2-O-[alpha-D-glucosyl-(1->6)-alpha-D-glucosyl]-D-glyceric acid
SMILES: [C@@H]1(O)[C@@H](CO[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O[C@@H]([C@@H]([C@H]1O)O)O[C@@H](C(=O)O)CO
Compound: (5S,6S)-dihydroxy-(7E,9E,11Z,14Z)-icosatetraenoate
SMILES: C(/C=C/C=C\C/C=C\CCCCC)=C\[C@@H]([C@H](CCCC([O-])=O)O)O
Compound: 7-glycidyloxy-9-(2-glycidyloxycarbonylphenyl)-2-xanthone
SMILES: C=1C2=C(C=C(C1)OCC3CO3)OC=4C(=C2C=5C=CC=CC5C(=O)OCC6CO6)C=CC(C4)=O
Compound: 3-(2,3-dimethoxyphenyl)-1-(9-methyl-2-phenyl-9H-imidazo[1,2-a]benzimidazol-3-yl)prop-2-en-1-one
SMILES: C=1C=C2C(=CC1)N(C=3N2C(=C(N3)C=4C=CC=CC4)C(C=C(C=5C(=C(C=CC5)OC)OC)[H])=O)C
Compound: (+)-eremophilene
SMILES: C=1CC[C@H]([C@]2(C1CC[C@@H](C2)C(C)=C)C)C
Compound: (1R,4R,5S)-(-)-guaia-6,10(14)-diene
SMILES: [C@@]12(C(CCC(=C[C@@]1([C@@H](CC2)C)[H])C(C)C)=C)[H]
Compound: (+)-(1(10)E,4E,6S,7R)-germacradien-6-ol
SMILES: CC(C)[C@H]1CC\C(C)=C\CC\C(C)=C\[C@H]1O
Compound: (3E,7E)-dolabella-3,7-dien-18-ol
SMILES: [H][C@@]12CC\C(C)=C\CC\C(C)=C\C[C@@]1(C)CC[C@H]2C(C)(C)O
Compound: 11(S)-HETE(1-)
SMILES: C(CCC/C=C\C/C=C\C[C@@H](/C=C/C=C\CCCCC)O)(=O)[O-]
Compound: 2-[(11R)-hydroxy-(5Z,8Z,12E,14Z)-icosatetraenoyl]-sn-glycero-3-phosphoethanolamine zwitterion
SMILES: O=C(O[C@H](CO)COP(=O)([O-])OCC[NH3+])CCC/C=C\C/C=C\C[C@H](/C=C/C=C\CCCCC)O
Compound: 2-[(5Z,13E,15S)-11alpha,15-dihydroxy-9-oxoprosta-5,13-dien-1-oyl]-sn-glycero-3-phosphoethanolamine zwitterion
SMILES: P(=O)([O-])(OCC[NH3+])OC[C@@H](CO)OC(CCC/C=C\C[C@H]1C(C[C@H]([C@@H]1/C=C/[C@H](CCCCC)O)O)=O)=O
Compound: 2-[(11R)-hydroxy-(5Z,8Z,12E,14Z)-icosatetraenoyl]-sn-glycero-3-phosphocholine
SMILES: O=C(O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C)CCC/C=C\C/C=C\C[C@H](/C=C/C=C\CCCCC)O
Compound: 2-[(15R)-hydroxy-(5Z,8Z,11Z,13E)-icosatetraenoyl]-sn-glycero-3-phosphocholine
SMILES: O=C(O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C)CCC/C=C\C/C=C\C/C=C\C=C\[C@@H](CCCCC)O
Compound: 2-[(15S)-hydroxy-(5Z,8Z,11Z,13E)-icosatetraenoyl]-sn-glycero-3-phosphocholine
SMILES: O=C(O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C)CCC/C=C\C/C=C\C/C=C\C=C\[C@H](CCCCC)O
Compound: 2-[(5Z,13E,15S)-11alpha,15-dihydroxy-9-oxoprosta-5,13-dien-1-oyl]-sn-glycero-3-phosphocholine
SMILES: P(=O)([O-])(OCC[N+](C)(C)C)OC[C@@H](CO)OC(CCC/C=C\C[C@H]1C(C[C@H]([C@@H]1/C=C/[C@H](CCCCC)O)O)=O)=O
Compound: (2E,4Z)-deca-2,4-dienoyl-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)/C=C/C=C\CCCCC)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: N-acetyl-alpha-D-muramate 1-phosphate(3-)
SMILES: [C@@H]1(OP(=O)([O-])[O-])[C@H](NC(=O)C)[C@@H](O[C@@H](C([O-])=O)C)[C@@H]([C@H](O1)CO)O
Compound: 4-aminosalicylate(1-)
SMILES: C1=C(N)C=C(O)C(C([O-])=O)=C1
Compound: 2-hydroxy-7,8-dihydropteroate
SMILES: C12=C(NCC(=N1)CNC3=CC=C(C([O-])=O)C(=C3)O)N=C(N)NC2=O
Compound: alpha-D-Rhap2,3-Me24NFo-(1->3)-alpha-D-Rhap4NFo
SMILES: [C@H]1([C@H]([C@H]([C@@H]([C@H](O1)C)NC=O)OC)OC)O[C@@H]2[C@@H]([C@H](O[C@@H]([C@H]2NC=O)C)O)O
Compound: 5-oxo-ETrE(1-)
SMILES: C(CCC([O-])=O)C(/C=C/C=C\C/C=C\CCCCCCCC)=O
Compound: (22E)-3-oxochola-4,22-dien-24-oyl-CoA
SMILES: C(/C=C/[C@]([C@@]1([C@]2(CC[C@@]3([C@]4(CCC(C=C4CC[C@]3([C@@]2(CC1)[H])[H])=O)C)[H])C)[H])(C)[H])(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]5O[C@@H](N6C7=C(C(=NC=N7)N)N=C6)[C@@H]([C@@H]5OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O
Compound: 4-formamido-alpha-D-threo-pentopyranosyl-(1->3)-4-formamido-alpha-D-rhamnopyranose
SMILES: [C@H]1(C[C@H]([C@@H](CO1)NC=O)O)O[C@@H]2[C@@H]([C@H](O[C@@H]([C@H]2NC=O)C)O)O
Compound: O-nonadecanoylcarnitine
SMILES: CCCCCCCCCCCCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C
Compound: N-acetyl-L-alpha-phenylglycine
SMILES: C(=O)([C@@H](NC(=O)C)C=1C=CC=CC1)O
Compound: 3-[(1Z,4R)-4-hydroxycyclohex-2-en-1-ylidene]pyruvic acid
SMILES: [C@@H]1(C=C/C(/CC1)=C\C(=O)C(=O)O)O
Compound: 3-[(1R,4R)-4-hydroxycyclohex-2-en-1-yl]pyruvic acid
SMILES: [C@@H]1(C=C[C@H](CC1)CC(=O)C(=O)O)O
Compound: 3-[(1S,4R)-4-hydroxycyclohex-2-en-1-yl]pyruvic acid
SMILES: [C@@H]1(C=C[C@@H](CC1)CC(=O)C(=O)O)O
Compound: allocholate
SMILES: C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3([C@@H](C[C@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@]4([H])[C@@H](CCC([O-])=O)C)[H])C)O)[H])C
Compound: allodeoxycholate
SMILES: C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(CC[C@]2(C[C@@H](C1)O)[H])[H])(CC[C@]4([H])[C@@H](CCC([O-])=O)C)[H])C)O)[H])C
Compound: allocholoyl-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4([C@H](C[C@@]6([C@]7(CC[C@H](C[C@@]7(C[C@H]([C@@]56[H])O)[H])O)C)[H])O)C)[H])[H])[H])=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: allodeoxycholoyl-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4([C@H](C[C@@]6([C@]7(CC[C@H](C[C@@]7(CC[C@@]56[H])[H])O)C)[H])O)C)[H])[H])[H])=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo
SMILES: O([C@@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)NC([H])=O)C)O)[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)C)NC([H])=O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)NC([H])=O)O)O
Compound: beta-muricholoyl-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4(CC[C@@]6([C@]7(CC[C@H](C[C@]7([C@@H]([C@@H]([C@@]56[H])O)O)[H])O)C)[H])C)[H])[H])[H])=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: S-[(Z)-N-hydroxy-2-phenylethanimidoyl]-L-cysteinylglycine
SMILES: N[C@@H](CS/C(=N\O)/CC=1C=CC=CC1)C(=O)NCC(=O)O
Compound: S-[(E)-N-hydroxy-2-(indol-3-yl)ethanimidoyl]-L-cysteinylglycine
SMILES: N[C@@H](CS/C(=N/O)/CC=1C=2C=CC=CC2NC1)C(=O)NCC(=O)O
Compound: 3-sulfinatopropionate
SMILES: S(CCC(=O)[O-])([O-])=O
Compound: benzyl thiol
SMILES: C1(=CC=CC=C1)CS
Compound: thiobenzaldehyde
SMILES: C1(=CC=CC=C1)C=S
Compound: Cys(IAN)-Gly
SMILES: N[C@@H](CSC(C#N)C1=CNC2=C1C=CC=C2)C(=O)NCC(=O)O
Compound: glycolaldehyde triphosphate
SMILES: C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)(=O)[H]
Compound: nickel-sirohydrochlorin
SMILES: C=12[C@H]([C@@](CC(O)=O)(C)C=3[N+]1[Ni-2]45N6C(C3)=C(C(CCC(O)=O)=C6C=C7[N+]5=C(C=C8N4C(=C2)[C@]([C@@H]8CCC(O)=O)(CC(O)=O)C)C(=C7CCC(O)=O)CC(O)=O)CC(O)=O)CCC(O)=O
Compound: ursodeoxycholoyl-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4(CC[C@@]6([C@]7(CC[C@H](C[C@]7(C[C@@H]([C@@]56[H])O)[H])O)C)[H])C)[H])[H])[H])=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: N-methylhistidine
SMILES: N(C)C(C(O)=O)CC=1N=CNC1
Compound: (24S)-hydroxycholestanol
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@]2(C[C@H](C1)O)[H])[H])(CC[C@@]4([C@H](C)CC[C@@H](C(C)C)O)[H])[H])C)[H])C
Compound: (25R)-26-hydroxycholestanol
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@]2(C[C@H](C1)O)[H])[H])(CC[C@@]4([C@H](C)CCC[C@@H](C)CO)[H])[H])C)[H])C
Compound: aminohydroquinone
SMILES: Nc1cc(O)ccc1O
Compound: alpha-D-Manp-(1->2)-alpha-D-Rhap4NFo-(1->3)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo
SMILES: [C@H]1([C@H]([C@H]([C@@H]([C@H](O1)C)NC([H])=O)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O[C@@H]3[C@@H]([C@H](O[C@@H]([C@H]3NC([H])=O)C)O[C@@H]4[C@H](O[C@@H]([C@H]([C@@H]4O)NC([H])=O)C)O)O
Compound: rhosin
SMILES: C1(=CNC2=C1C=CC=C2)C[C@H](C(=O)N\N=C\C=3C=CC4=C(C3)N=CC=N4)N
Compound: (S)-2-methyl-1-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepane dihydrochloride
SMILES: N1=CC2=C(C(=C1)C)C(=CC=C2)S(N3[C@H](CNCCC3)C)(=O)=O.Cl.Cl
Compound: 1-amino-15-oxo-4,7,10-trioxa-14-azaoctadecan-18-oic acid
SMILES: NCCCOCCOCCOCCCNC(CCC(O)=O)=O
Compound: nickel-sirohydrochlorin a,c-diamide
SMILES: C=12[C@H]([C@@](CC(N)=O)(C)C=3[N+]1[Ni-2]45N6C(C3)=C(C(CCC(O)=O)=C6C=C7[N+]5=C(C=C8N4C(=C2)[C@]([C@@H]8CCC(O)=O)(CC(N)=O)C)C(=C7CCC(O)=O)CC(O)=O)CC(O)=O)CCC(O)=O
Compound: Leu-Ser-Glu-Thr-Thr-D-Leu
SMILES: N([C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(N[C@@H](C(O)=O)CC(C)C)=O)C(O)C)=O)C(O)C)CCC(O)=O)=O)CO)C([C@@H](N)CC(C)C)=O
Compound: Leu-Ser-Glu-Thr-Glu-Thr-D-Leu
SMILES: N([C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@@H](C(O)=O)CC(C)C)=O)C(O)C)CCC(O)=O)=O)C(O)C)CCC(O)=O)=O)CO)C([C@@H](N)CC(C)C)=O
Compound: 15,17(3)-seco-F430-17(3)-acid
SMILES: [C@H]12[C@H]([C@@](CC(N)=O)(C)C3=[N+]1[Ni-2]45[N+]=6[C@H](C3)[C@H]([C@H](CCC(O)=O)C6C=C7N5C(=CC8=[N+]4[C@]9(C2)[C@@]([C@@H]8CCC(O)=O)(C)CC(N9)=O)[C@H]([C@@H]7CCC(O)=O)CC(O)=O)CC(O)=O)CCC(O)=O
Compound: 3-carboxy-3-hydroxypropanoyl-CoA
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CC(C(=O)O)O)=O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O
Compound: 17-epiestriol 3-O-(beta-D-glucuronide)
SMILES: C1=C2C(CC[C@]3([C@@]4(C[C@H]([C@H]([C@]4(CC[C@@]32[H])C)O)O)[H])[H])=CC(=C1)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C(O)=O
Compound: 17-epiestriol 17-O-(beta-D-glucuronide)
SMILES: C1=C2C(CC[C@]3([C@@]4(C[C@H]([C@H]([C@]4(CC[C@@]32[H])C)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C(O)=O)O)[H])[H])=CC(=C1)O
Compound: (9R,13R)-1a,1b-dihomo-jasmonic acid
SMILES: C(O)(=O)CCC[C@@H]1CCC([C@@H]1C/C=C\CC)=O
Compound: 2E,8Z-undecadiene-4,6-diynoic acid
SMILES: C(O)(=O)/C=C/C#CC#C/C=C\CC
Compound: 17-epiestriol 16-O-(beta-D-glucuronide)
SMILES: C1=C2C(CC[C@]3([C@@]4(C[C@H]([C@H]([C@]4(CC[C@@]32[H])C)O)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C(O)=O)[H])[H])=CC(=C1)O
Compound: 5,7-octadienoic acid
SMILES: C(O)(=O)CCC/C=C/C=C
Compound: Cucujolide IX
SMILES: C1(CC=CCC=CCCCCCO1)=O
Compound: (2E,4E,6E)-nonatrienal
SMILES: C([H])(=O)/C=C/C=C/C=C/CC
Compound: 5,11-dodecadiynoic acid
SMILES: C(O)(=O)CCCC#CCCCCC#C
Compound: 5,8,11-dodecatriynoic acid
SMILES: C(O)(=O)CCCC#CCC#CCC#C
Compound: 12-oxo-10Z-dodecenoic acid
SMILES: C(O)(=O)CCCCCCCC/C=C\C(=O)[H]
Compound: formyl 2E,4E,6Z-decatrienoate
SMILES: O=C(OC)/C=C/C=C/C=C\CCC
Compound: 13-tetradecen-2,4-diyn-1-ol
SMILES: C(#CC#CCCCCCCCC=C)CO
Compound: N-ethyl arachidonoyl amine
SMILES: C(=C\C/C=C\CCCC(NCC)=O)\C/C=C\C/C=C\CCCCC
Compound: (-)-Obtusadiene
SMILES: C1C([C@@]2(C([C@H]([C@H]1O)Br)(C)C)CC=C(C=C2)C)=C
Compound: 17-phenyl-trinor-PGF2alpha isopropyl ester
SMILES: [C@H]1([C@H]([C@H](C[C@H]1O)O)C/C=C\CCCC(OC(C)C)=O)/C=C/[C@H](CCC2=CC=CC=C2)O
Compound: 2,4,6,8,10-dodecapentaenal
SMILES: C(\C=C\C=C\C=C\C=C\C(=O)[H])=C/C
Compound: 2-hydroxy-2-methylheptan-4-one
SMILES: CC(CC(CCC)=O)(O)C
Compound: 16-epiestriol 3-O-(beta-D-glucuronide)
SMILES: C1=C2C(CC[C@]3([C@@]4(C[C@@H]([C@@H]([C@]4(CC[C@@]32[H])C)O)O)[H])[H])=CC(=C1)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C(O)=O
Compound: 4,10-undecadiynal
SMILES: C(CC(=O)[H])C#CCCCCC#C
Compound: (-)-Ngaione
SMILES: C1=COC=C1[C@@]2(CC[C@](O2)(C)CC(CC(C)C)=O)[H]
Compound: 16-epiestriol 16-O-(beta-D-glucuronide)
SMILES: C1=C2C(CC[C@]3([C@@]4(C[C@@H]([C@@H]([C@]4(CC[C@@]32[H])C)O)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C(O)=O)[H])[H])=CC(=C1)O
Compound: 7-oxotaurolithocholate
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C(C[C@@]2(C[C@@H](C1)O)[H])=O)[H])(CC[C@@]4([C@@H](CCC(NCCS([O-])(=O)=O)=O)C)[H])[H])C)[H])C
Compound: chenodeoxycholic acid 3-O-(beta-D-glucuronide)
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@@H](C1)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C(O)=O)[H])O)[H])(CC[C@@]4([C@@H](CCC(O)=O)C)[H])[H])C)[H])C
Compound: 10Z,13Z,16Z-nonadecatrienenitrile
SMILES: C(CCCCCCCC/C=C\C/C=C\C/C=C\CC)#N
Compound: 14,14,14-trifluoro-11E-tetradecenyl acetate
SMILES: O(CCCCCCCCCC/C=C/CC(F)(F)F)C(C)=O
Compound: tetragastrin
SMILES: C(=O)([C@@H](N)CC1=CNC2=C1C=CC=C2)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC=3C=CC=CC3)C(N)=O)CC(O)=O)CCSC
Compound: 2-methoxy-4-hydroxydihydrochalcone
SMILES: C1=CC=C(C=C1)C(CCC2=CC=C(C=C2OC)O)=O
Compound: 3-fluoro-9,10-secocholesta-5,7,10(19)-triene
SMILES: C/1(\[C@]2([C@](CCC1)([C@](CC2)([C@@](CCCC(C)C)(C)[H])[H])C)[H])=C/C=C\3/C[C@H](CCC3=C)F
Compound: 8,9,10,11-tetrafluoro-8E,10E-dodecadien-1-ol
SMILES: OCCCCCCC/C(=C(/C(=C(/C)\F)/F)\F)/F
Compound: N-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-ethanolamine
SMILES: C(=C\CCCCC(NCCO)=O)\C/C=C\C/C=C\C/C=C\CC
Compound: Linoleic acid(d4)
SMILES: C(/C(=C(\C/C(=C(\CCCCC)/[2H])/[2H])/[2H])/[2H])CCCCCCC(O)=O
Compound: PC(P-16:0/20:5(5Z,8Z,11Z,14Z,17Z))
SMILES: [C@](CO/C=C\CCCCCCCCCCCCCC)(OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)([H])COP(OCC[N+](C)(C)C)([O-])=O
Compound: Val-Ala-Lys
SMILES: C(=O)([C@@H](N)C(C)C)N[C@H](C(=O)N[C@H](C(=O)O)CCCCN)C
Compound: PE(19:0/15:0)
SMILES: [C@](COC(=O)CCCCCCCCCCCCCCCCCC)(OC(=O)CCCCCCCCCCCCCC)([H])COP(OCCN)(O)=O
Compound: Thr-Ser-His
SMILES: N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC=1N=CNC1)CO)[C@H](O)C
Compound: PS(P-16:0/19:1(9Z))
SMILES: [C@](CO/C=C\CCCCCCCCCCCCCC)(OC(=O)CCCCCCC/C=C\CCCCCCCCC)([H])COP(OC[C@@H](C(O)=O)N)(O)=O
Compound: Tephrowatsin E
SMILES: C=1(C=C(C2=C(C1)O[C@@H](CC2)C3=CC=CC=C3)OC)OC
Compound: (6E,8Z,11Z,13E,15S)-15-hydroxy-5-oxoicosatetraenoic acid
SMILES: O[C@@H](CCCCC)/C=C/C=C\C/C=C\C=C\C(=O)CCCC(O)=O
Compound: ciliobrevin D
SMILES: C=12C(=CC(=CC1)Cl)NC(NC2=O)=C(C(C=3C=CC(=CC3Cl)Cl)=O)C#N
Compound: (6E,8Z,10E,12S,14Z)-12-hydroxy-5-oxoicosatetraenoic acid
SMILES: O=C(CCCC(O)=O)/C=C/C=C\C=C\[C@H](C/C=C\CCCCC)O
Compound: 10-hydroxy-8E-decene-2,4,6-triynoic acid
SMILES: C(O)(=O)C#CC#CC#CCCCO
Compound: 12-chloro-dodecanoic acid
SMILES: C(O)(=O)CCCCCCCCCCCCl
Compound: 17-methyl-7Z-octadecenoic acid
SMILES: C(O)(=O)CCCCC/C=C\CCCCCCCCC(C)C
Compound: 11,15,19-trimethyl-5Z,9Z,17Z-eicosatrienoic acid
SMILES: C(O)(=O)CCC/C=C\CC/C=C\C(CCCC(C/C=C\C(C)C)C)C
Compound: (6E,8Z)-5-oxooctadecadienoic acid
SMILES: O=C(CCCC(O)=O)/C=C/C=C\CCCCCCCCC
Compound: 2E-hexene
SMILES: C/C=C/CCC
Compound: 2-hydroxy-heptan-3-one
SMILES: CC(C(CCCC)=O)O
Compound: 2-methylheptan-4R-ol
SMILES: CC(C[C@@H](CCC)O)C
Compound: 2S-hydroxyhexan-3-one
SMILES: C[C@@H](C(CCC)=O)O
Compound: 3,7-dimethyl-8,11-dioxo-2E,6E,9E-dodecatrienal
SMILES: C([H])(=O)/C=C(/CC/C=C(/C(/C=C/C(C)=O)=O)\C)\C
Compound: 3beta-hydroxy-7-oxo-5alpha-cholan-24-oic acid
SMILES: C1C[C@@H](C[C@@]2(CC([C@@]3([C@](CC[C@]4([C@]3(CC[C@@]4([C@@](CCC(=O)O)(C)[H])[H])[H])C)([C@@]12C)[H])[H])=O)[H])O
Compound: 3-oxo-4-pentenoic acid
SMILES: C(O)(=O)CC(C=C)=O
Compound: 3R-hydroxy-pentadecanoic acid
SMILES: C(O)(=O)C[C@@H](CCCCCCCCCCCC)O
Compound: 3Z-hexenyl 3R-hydroxybutanoate
SMILES: O=C(OCC/C=C\CC)C[C@@H](C)O
Compound: 4,4-difluoro-1alpha-hydroxyvitamin D3
SMILES: [C@@H]1(C[C@H](C(/C(=C/C=C/2\CCC[C@]3([C@]2(CC[C@]3([H])[C@](CCCC(C)C)([H])C)[H])C)/C1=C)(F)F)O)O
Compound: 5-ethylundecane-2,4-dione
SMILES: CC(CC(C(CCCCCC)CC)=O)=O
Compound: 6Z,11Z-hexadecadien-1-ol
SMILES: C(\CCCCCO)=C\CCC/C=C\CCCC
Compound: 8,11,14-nonadecatriynoic acid
SMILES: C(O)(=O)CCCCCCC#CCC#CCC#CCCCC
Compound: 8-nonynoic acid
SMILES: C(O)(=O)CCCCCCC#C
Compound: 8Z,10Z-tetradecadienal
SMILES: C([H])(=O)CCCCCC/C=C\C=C/CCC
Compound: 9-amino-decanoic acid
SMILES: C(O)(=O)CCCCCCCC(C)N
Compound: 9E-hexadecenyl acetate
SMILES: O(CCCCCCCC/C=C/CCCCCC)C(C)=O
Compound: 9-oxo-2,4,5,7-decatetraenoic acid
SMILES: C(O)(=O)/C=C/C=C/C/C=C/C(C)=O
Compound: Derricin
SMILES: C=1(C(=C(C(=CC1)C(/C=C/C2=CC=CC=C2)=O)O)CC=C(C)C)OC
Compound: Digitoxic acid
SMILES: C(C(C(CC(O)=O)O)O)(C)O
Compound: ethylcyclohexane
SMILES: C1(CCCCC1)CC
Compound: formyl 7-oxo-11E-tetradecenoate
SMILES: O=C(OC)CCCCCC(CCC/C=C/CC)=O
Compound: PC(20:5(5Z,8Z,11Z,14Z,17Z)/15:0)
SMILES: [C@](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)(OC(=O)CCCCCCCCCCCCCC)([H])COP(OCC[N+](C)(C)C)([O-])=O
Compound: PE(15:1(9Z)/21:0)
SMILES: [C@](COC(=O)CCCCCCC/C=C\CCCCC)(OC(=O)CCCCCCCCCCCCCCCCCCCC)([H])COP(OCCN)(O)=O
Compound: PE(21:0/16:0)
SMILES: [C@](COC(=O)CCCCCCCCCCCCCCCCCCCC)(OC(=O)CCCCCCCCCCCCCCC)([H])COP(OCCN)(O)=O
Compound: Penaresidin B
SMILES: CC(C[C@H](CCCCCCCCCC[C@H]1[C@H]([C@H](CO)N1)O)O)C
Compound: Prosafrinine
SMILES: [C@@H]1(N[C@H]([C@H](CC1)O)C)CCCCCCCCC(CC)=O
Compound: Serratamic acid
SMILES: C([C@@](NC(=O)C[C@H](CCCCCCC)O)([H])C(=O)O)O
Compound: tricosanedioic acid
SMILES: C(O)(=O)CCCCCCCCCCCCCCCCCCCCCC(O)=O
Compound: (+-)N-(2-fluro-ethyl)-2,16-dimethyl-5Z,8Z,11Z,14Z-docosatetraenoyl amine
SMILES: C(=C\C/C=C\CCC(C(NCCF)=O)C)\C/C=C\C/C=C\C(CCCCCC)C
Compound: (22E)-3beta-hydroxy-5alpha-chola-7,22-dien-24-oic acid
SMILES: C1C[C@@H](C[C@@]2(CC=C3[C@](CC[C@]4([C@]3(CC[C@@]4([C@@](/C=C/C(=O)O)(C)[H])[H])[H])C)([C@@]12C)[H])[H])O
Compound: (4E,6E,d14:2) sphingosine
SMILES: C(O)[C@@H]([C@@H](/C=C/C=C/CCCCCCC)O)N
Compound: (9Me,4E,8E,10E-d19:3)sphingosine
SMILES: C(O)[C@@H]([C@@H](/C=C/CC/C=C(/C=C/CCCCCCC)\C)O)N
Compound: 7,12-dioxolithocholate
SMILES: C1[C@@]2([C@]3(CC([C@]4([C@]([C@@]3(C(C[C@@]2(C[C@@H](C1)O)[H])=O)[H])(CC[C@@]4([C@@H](CCC([O-])=O)C)[H])[H])C)=O)[H])C
Compound: chenodeoxycholic acid 24-O-(beta-D-glucuronide)
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@@]4([C@@H](CCC(O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C(O)=O)=O)C)[H])[H])C)[H])C
Compound: cholic acid 24-O-(beta-D-glucuronide)
SMILES: C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@@]4([C@@H](CCC(O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C(O)=O)=O)C)[H])[H])C)O)[H])C
Compound: 1-(8-[3]-ladderane-octanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerophosphoethanolamine
SMILES: O(C[C@](COC(CCCCCCCC1CCC2C(C1)C3C2C4C3CC4)=O)([H])OCCCCCCCCC5CCC6C(C5)C7C6C8C7CC8)P(OCCN)(O)=O
Compound: 10E,12E-tetradecadiene-4,6-diynoic acid
SMILES: C(O)(=O)CCC#CC#CCC/C=C/C=C/C
Compound: 10-fluoro-capric acid
SMILES: C(O)(=O)CCCCCCCCCF
Compound: 12,13-dihydroxy-11-methoxy-9-octadecenoic acid
SMILES: C(=C/CCCCCCCC(O)=O)\C(C(C(CCCCC)O)O)OC
Compound: 2,5,6-triamino-4-hydroxypyrimidine
SMILES: NC1=C(C(=NC(=N1)N)O)N
Compound: 12-oxo-5E,8E,10Z-dodecatrienoic acid
SMILES: C(O)(=O)CCC/C=C/C/C=C/C=C\C(=O)[H]
Compound: 14-keto pentadecanoic acid
SMILES: C(CCCC(O)=O)CCCCCCCCC(C)=O
Compound: deoxycholic acid 24-O-(beta-D-glucuronide)
SMILES: C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)O)[H])[H])(CC[C@@]4([C@@H](CCC(O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C(O)=O)=O)C)[H])[H])C)O)[H])C
Compound: 6Z,9Z,12Z,15Z-hexadecatetraenoic acid
SMILES: C(O)(=O)CCCC/C=C\C/C=C\C/C=C\CC=C
Compound: 16-hydroxy-9E-hexadecenoic acid
SMILES: C(O)(=O)CCCCCCC/C=C/CCCCCCO
Compound: 18-fluoro-9Z,12Z-octadecadienoic acid
SMILES: C(O)(=O)CCCCCCC/C=C\C/C=C\CCCCCF
Compound: 2,4,6-octatrienal
SMILES: CC(=C(C(=C(C(=C(C(=O)[H])[H])[H])[H])[H])[H])[H]