MonarchInit/C3PO huggingface dataset:
Compound: MHNCH
SMILES: O(C(=O)C1C(CCCC1)C(O)=O)CCCC(CCC(O)C)C
Compound: Dimethyldithiophosphate
SMILES: SP(=S)(OC)OC
Compound: DMGV
SMILES: O=C(CCC/N=C(/N(C)C)\N)C(O)=O
Compound: Ethyl 3-(carbamoylamino)propanoate
SMILES: O(C(=O)CCNC(=O)N)CC
Compound: Diethyldithiophosphate
SMILES: S(P(=S)(OCC)[O-])CC
Compound: 3,4-Dihydroxyphenylglycol O-sulfate
SMILES: S(OC1=C(O)C=C(C(O)CO)C=C1)(O)(=O)=O
Compound: Di-o-cresylphosphate
SMILES: P(OC=1C(=CC=CC1)C)(OC=2C(=CC=CC2)C)([O-])=O
Compound: Di-p-cresylphosphate
SMILES: P(OC1=CC=C(C=C1)C)(OC2=CC=C(C=C2)C)([O-])=O
Compound: Diphenyl phosphate
SMILES: P(OC1=CC=CC=C1)(OC2=CC=CC=C2)(O)=O
Compound: Bis-(1,3-dichloro-2-propyl) phosphate
SMILES: ClCC(OP(OC(CCl)CCl)(O)=O)CCl
Compound: L-fuculose 1-phosphate
SMILES: C[C@H](O)[C@@H](O)[C@@H](O)C(=O)COP(O)(O)=O
Compound: Bis-(1-chloro-2-propyl) phosphate
SMILES: ClCC(OP(OC(CCl)C)(O)=O)C
Compound: Bis-(2-chloroethyl) phosphate
SMILES: ClCCOP(OCCCl)(O)=O
Compound: Dibenzyl phosphate
SMILES: P(OCC1=CC=CC=C1)(OCC2=CC=CC=C2)(O)=O
Compound: Dibutyl phosphate
SMILES: P(OCCCC)(OCCCC)(O)=O
Compound: Dimethylphosphate
SMILES: P(OC)(OC)(O)=O
Compound: N-Gluconyl ethanolamine phosphate
SMILES: P(OCCNC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)(O)(O)=O
Compound: 2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid
SMILES: S(O)(=O)(=O)CC(NC(=O)C=C)(C)C
Compound: Dimethylthiophosphate
SMILES: S=P(OC)(OC)[O-]
Compound: 2-Aminopropanol
SMILES: OC(N)CC
Compound: N-Acetyltranylcypromine
SMILES: O=C(NC1C(C1)C2=CC=CC=C2)C
Compound: N-Gluconyl ethanolamine
SMILES: OC(C(O)C(O)C(=O)NCCO)C(O)CO
Compound: Capryloylcholine
SMILES: O(CC[N+](C)(C)C)C(=O)CCCCCCC
Compound: Propionylcholine
SMILES: O(CC[N+](C)(C)C)C(=O)CC
Compound: Hydroxycarbamic acid
SMILES: OC(=O)NO
Compound: alpha-Linoleoylcholine
SMILES: O(CC[N+](C)(C)C)C(=O)CCCCCCC/C=C\C/C=C\CCCCC
Compound: L-threo-Sphingosine
SMILES: O[C@H]([C@@H](N)CO)\C=C\CCCCCCCCCCCCC
Compound: Hydroxybupropion
SMILES: ClC=1C=C(C(=O)C(NC(CO)(C)C)C)C=CC1
Compound: 1-Deoxyerythritol
SMILES: O[C@H]([C@H](O)C)CO
Compound: Inositol 1,3,4,5-tetraphosphate
SMILES: P(OC1[C@@H](OP(O)(O)=O)[C@@H](O)C(OP(O)(O)=O)[C@H](O)[C@H]1OP(O)(O)=O)(O)(O)=O
Compound: sn-Glycero-3-phosphoinositol
SMILES: P(OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O)(OC[C@H](O)CO)(O)=O
Compound: Inositol 4-phosphate
SMILES: P(OC1[C@H](O)[C@@H](O)C(O)[C@H](O)[C@@H]1O)(O)(O)=O
Compound: 1-Cyano-2-hydroxy-3-butene
SMILES: OC(CC#N)C=C
Compound: 2-Deoxy-D-ribitol
SMILES: OC(C(O)CO)CCO
Compound: Methyl-2-hydoxyisobutyric acid
SMILES: OC(C)(C)C(OC)=O
Compound: 4-hydroxy-3-methylacetophenone
SMILES: CC(=O)C1=CC(C)=C(O)C=C1
Compound: Repandiol
SMILES: O1C(C1C#CC#CC2OC2CO)CO
Compound: Pteroside B
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OCCC2=C(C3=C(C[C@H](C3=O)C)C=C2C)C)CO
Compound: Trimethylaminoacetone
SMILES: O=C(C[N+](C)(C)C)C
Compound: 1-(2-Thienyl)-1-heptanone
SMILES: S1C(C(=O)CCCCCC)=CC=C1
Compound: 3-sulfinylpyruvic acid
SMILES: OC(=O)C(=O)CS(O)=O
Compound: UDP-N-acetyl-D-galactosamine
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)OC1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O
Compound: 2-Acetyl-3-methylpyrazine
SMILES: O=C(C1=NC=CN=C1C)C
Compound: 3-Acetylpyridine
SMILES: O=C(C=1C=CC=NC1)C
Compound: 4-Oxo-4-(3-pyridyl)-butanamide
SMILES: O=C(CCC(=O)N)C=1C=CC=NC1
Compound: 5-Acetyl-4-methylthiazole
SMILES: S1C(=C(N=C1)C)C(=O)C
Compound: Oxoamide
SMILES: O=C(CCC(=O)NC)C=1C=CC=NC1
Compound: ethyl 4-oxocyclohexanecarboxylate
SMILES: CCOC(=O)C1CCC(=O)CC1
Compound: 5-Hydroxytryptophol glucuronide
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@H]1OC2=CC3=C(NC=C3CCO)C=C2)CO
Compound: 6-Deoxyglucitol
SMILES: O[C@@H]([C@H](O)[C@H](O)C)[C@@H](O)CO
Compound: Galacto-hexodialdose
SMILES: O1[C@@H]([C@H](O)[C@H](O)[C@@H](O)C1O)C=O
Compound: Palmitoyl glucuronide
SMILES: O1[C@@H](OC(=O)CCCCCCCCCCCCCCC)[C@H](O)[C@@H](O)[C@H](O)[C@H]1C(O)=O
Compound: (S)-lactate
SMILES: C[C@H](O)C([O-])=O
Compound: Vicianin
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@H](C2=CC=CC=C2)C#N)CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O
Compound: Glycolaldehyde dimer
SMILES: O1C(O)COC(O)C1
Compound: 3-Aminoquinoline
SMILES: N=1C=2C(C=C(N)C1)=CC=CC2
Compound: 4-Amino-7-chloroquinoline
SMILES: ClC1=CC2=NC=CC(N)=C2C=C1
Compound: Desethylchloroquine
SMILES: ClC1=CC2=NC=CC(NC(CCCNCC)C)=C2C=C1
Compound: 1-Carboxymethylmetronidazole
SMILES: OC(=O)CN1C(=NC=C1[N+]([O-])=O)C
Compound: Hydroxymephenytoin
SMILES: O=C1N(C(=O)NC1(CC)C2=CC=C(O)C=C2)C
Compound: 2-Methylthiazolidine
SMILES: S1C(NCC1)C
Compound: Omeprazole sulfone
SMILES: S(=O)(=O)(CC1=NC=C(C(OC)=C1C)C)C=2NC3=C(N2)C=CC(OC)=C3
Compound: Dictyoquinazol C
SMILES: O=C1N(CN(C2=C1C=C(OC)C=C2)C=O)C3=C(C=C(OC)C=C3)CO
Compound: 1,4-diguanidinobutane
SMILES: NC(=N)NCCCCNC(N)=N
Compound: 3,4-Methylenedioxyamphetamine
SMILES: O1C=2C=C(CC(N)C)C=CC2OC1
Compound: 2,3-Dihydro-6-methoxy-2,2-dimethyl-4H-1-benzopyran-4-one
SMILES: O1C(CC(=O)C2=C1C=CC(OC)=C2)(C)C
Compound: Chromone-3-carboxylic acid
SMILES: O1C=2C(C(=O)C(=C1)C(O)=O)=CC=CC2
Compound: 2-Hydroxy-4,7-dimethoxy-2H-1,4-benzoxazin-3(4H)-one
SMILES: O1C2=C(N(OC)C(=O)C1O)C=CC(OC)=C2
Compound: 5-Ethynyl-5'-(1-propynyl)-2,2'-bithiophene
SMILES: S1C(C=2SC(=CC2)C#C)=CC=C1C#CC
Compound: 2,3-Diethylpyrazine
SMILES: N1=C(C(=NC=C1)CC)CC
Compound: Pyrazinemethanethiol
SMILES: SCC1=NC=CN=C1
Compound: Trihydroxypyrazine
SMILES: OC=1NC(=O)C(=O)NC1
Compound: Trimethyl-2-propenylpyrazine
SMILES: N1=C(C(=NC(=C1C)C)C)CC=C
Compound: 2-Hydroxyiminodibenzyl
SMILES: OC1=CC=2CCC=3C(NC2C=C1)=CC=CC3
Compound: cycloeucalenol
SMILES: [H][C@@]12CC[C@@]3([H])[C@]4(C)CC[C@H]([C@H](C)CCC(=C)C(C)C)[C@@]4(C)CC[C@]33C[C@]13CC[C@H](O)[C@H]2C
Compound: oxolan-3-one
SMILES: O=C1CCOC1
Compound: N-Nitrosothialdine
SMILES: S1C(N(N=O)C(SC1C)C)C
Compound: 1,4-Ipomeadiol
SMILES: OC(CCC(O)C)C=1C=COC1
Compound: 7-Acetamidonitrazepam
SMILES: O=C1NC2=C(C(=NC1)C3=CC=CC=C3)C=C(NC(=O)C)C=C2
Compound: 7-Aminonitrazepam
SMILES: O=C1NC2=C(C(=NC1)C3=CC=CC=C3)C=C(N)C=C2
Compound: alpha-Hydroxytriazolam
SMILES: ClC1=CC2=C(N3C(=NN=C3CO)CN=C2C=4C(Cl)=CC=CC4)C=C1
Compound: 2-Furanmethanethiol
SMILES: SCC=1OC=CC1
Compound: S-(2,5-Dimethyl-3-furanyl) 2-furancarbothioate
SMILES: S(C1=C(OC(=C1)C)C)C(=O)C=2OC=CC2
Compound: Metronidazole-OH
SMILES: OCCN1C(=NC=C1[N+]([O-])=O)CO
Compound: Alloxanoic acid 4tms NIST
SMILES: OC1(NC(=O)NC1=O)C(O)=O
Compound: (R)-4-dehydropantoic acid
SMILES: [H]C(=O)C(C)(C)[C@@H](O)C(O)=O
Compound: 5-(3,4-Dihydroxy-1,5-cyclohexadien-1-yl)-5-phenylhydantoin
SMILES: OC1C=C(C2(NC(=O)NC2=O)C3=CC=CC=C3)C=CC1O
Compound: 5-Methoxyindoleacetaldehyde
SMILES: O(C1=CC=2C(=CNC2C=C1)CC=O)C
Compound: 8-Hydroxycarvedilol
SMILES: O(C=1C=2C3=C(NC2C=CC1)C(O)=CC=C3)CC(O)CNCCOC=4C(OC)=CC=CC4
Compound: Ethyl 3-indoleacetate
SMILES: O(C(=O)CC=1C=2C(NC1)=CC=CC2)CC
Compound: Adrenochrome
SMILES: OC1CN(C=2C1=CC(=O)C(=O)C2)C
Compound: N-[2-(1H-Indol-3-yl)ethyl]docosanamide
SMILES: O=C(NCCC=1C=2C(NC1)=CC=CC2)CCCCCCCCCCCCCCCCCCCCC
Compound: Nb-Hexacosanoyltryptamine
SMILES: O=C(NCCC=1C=2C(NC1)=CC=CC2)CCCCCCCCCCCCCCCCCCCCCCCCC
Compound: Nb-Lignoceroyltryptamine
SMILES: O=C(NCCC=1C=2C(NC1)=CC=CC2)CCCCCCCCCCCCCCCCCCCCCCC
Compound: 2-Methylindoline
SMILES: N1C(CC=2C1=CC=CC2)C
Compound: 2-Phthalimidoglutaricacid
SMILES: O=C1N(C(CCC(O)=O)C(O)=O)C(=O)C=2C1=CC=CC2
Compound: N-acetyl-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-D-galactosamine
SMILES: CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C(O)=O
Compound: alpha-Hydroxy-1-methyl-1H-indole-3-propanoic acid
SMILES: OC(CC=1C=2C(N(C1)C)=CC=CC2)C(O)=O
Compound: Oblongine chloride
SMILES: [Cl-].OC=1C=2[C@@H]([N+](CCC2C=CC1OC)(C)C)CC3=CC=C(O)C=C3
Compound: 5-Hexyltetrahydro-2-oxo-3-furancarboxylic acid
SMILES: O1C(CC(C1=O)C(O)=O)CCCCCC
Compound: Glucarate 1,4-lactone
SMILES: O1C([C@H](O)[C@@H](O)C1=O)[C@H](O)C(O)=O
Compound: 3alpha-Hydroxyoreadone
SMILES: O1C(O)C2C3C(C(C(O)CC3=O)(C)C)CC=C2C1
Compound: Aflatoxin B1 dialcohol
SMILES: O1CC(C2=C3C(C4=C(C(=O)C3)C(=O)CC4)=C(OC)C=C12)C(O)CO
Compound: 3,16-Dideoxymexicanolide-3alpha-diol
SMILES: O[C@H]1C([C@@H]([C@@]2(C3C(C[C@@]1(C2=O)[H])=C4[C@](CC3)([C@@H](OC(O)C4)C=5C=COC5)C)C)CC(OC)=O)(C)C
Compound: 4-Hexyl-2,5-dimethyloxazole
SMILES: O1C(=C(N=C1C)CCCCCC)C
Compound: 5-Acetyl-2,4-dimethyloxazole
SMILES: O1C(=C(N=C1C)C)C(=O)C
Compound: Isolinderanolide
SMILES: O1C(=O)/C(=C\CCCCCCCCCCCCCCC)/C(O)C1=C
Compound: tropinone
SMILES: CN1[C@H]2CC[C@@H]1CC(=O)C2
Compound: Normeperidinicacid
SMILES: [O-]C(=O)C1(CC[NH2+]CC1)C2=CC=CC=C2
Compound: 1-Methylpiperazine
SMILES: N1(CCNCC1)C
Compound: 1-(2-Pyrimidyl)piperazine
SMILES: N1(CCNCC1)C=2N=CC=CN2
Compound: 4-Piperidine carboxamide
SMILES: O=C(N)C1CCNCC1
Compound: N-methyl-1-deoxynojirimycin
SMILES: CN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
Compound: 7-Hydroxymethotrexate
SMILES: OC(=O)C(NC(=O)C1=CC=C(N(CC2=NC=3C(NC2=O)=NC(=NC3N)N)C)C=C1)CCC(O)=O
Compound: 2'-Deoxysepiapterin
SMILES: O=C(C1=NC2=C(NC1)N=C(NC2=O)N)CC
Compound: 6-Methyltetrahydropterin
SMILES: O=C1NC(=NC=2NCC(NC21)C)N
Compound: Hydroxysepiapterin
SMILES: O[C@H](C(=O)C1=NC2=C(NC1)N=C(NC2=O)N)CO
Compound: 6R-Tetrahydrofolic acid
SMILES: O=C1NC(=NC=2NC[C@H](NC21)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N
Compound: Poppy acid
SMILES: O1C(=C(O)C(=O)C=C1C(O)=O)C(O)=O
Compound: 5-Hydroxypyrazinamide
SMILES: O=C1NC=C(N=C1)C(=O)N
Compound: 2-Hydroxynicotinic acid
SMILES: O=C1NC=CC=C1C(O)=O
Compound: Thiazopyr
SMILES: S1C(=NCC1)C2=C(CC(C)C)C(=C(N=C2C(F)(F)F)C(F)F)C(OC)=O
Compound: Homoarecoline
SMILES: O(C(=O)C=1CN(CCC1)C)CC
Compound: Ginkgotoxin
SMILES: O(CC=1C(CO)=CN=C(C1O)C)C
Compound: Ethyl 2-pyrrolecarboxylate
SMILES: O(CC)C(=O)C=1NC=CC1
Compound: 2-Acetylpyrrolidine
SMILES: O=C(C1NCCC1)C
Compound: 3-Hydroxykynurenic acid
SMILES: OC1=C(NC=2C(C1=O)=CC=CC2)C(O)=O
Compound: 2-Undecyl-4(1H)-quinolinone
SMILES: O=C1C=C(NC=2C1=CC=CC2)CCCCCCCCCCC
Compound: Nequinate
SMILES: O(C=1C(CCCC)=CC2=C(NC=C(C2=O)C(OC)=O)C1)CC3=CC=CC=C3
Compound: 5,8-Dihydroxy-3,4-dihydrocarbostyril
SMILES: OC1=C2CCC(=O)NC2=C(O)C=C1
Compound: 6,7-Dichloro-3-hydroxy-2-quinoxalinecarboxylicacid
SMILES: ClC=1C=C2NC(=O)C(=NC2=CC1Cl)C(O)=O
Compound: Cotarnine
SMILES: OC1N(CCC=2C1=C(OC)C=3OCOC3C2)C
Compound: 3-(4-Methyl-3-pentenyl)thiophene
SMILES: S1C=C(CCC=C(C)C)C=C1
Compound: Creatinine sulfate mixture with serotonin
SMILES: S([O-])([O-])(=O)=O.O=C1N=C([NH+](C1)C)N.OC1=CC=2C(CC[NH3+])=CNC2C=C1
Compound: N-Acetylserotonin glucuronide
SMILES: O1[C@@H](OC2=CC=3C(CCNC(=O)C)=CNC3C=C2)[C@H](O)[C@@H](O)[C@H](O)[C@H]1C(O)=O
Compound: Selenocystamine
SMILES: [Se]([Se]CCN)CCN
Compound: 2-(Methylthio)pyrazine
SMILES: S(C1=NC=CN=C1)C
Compound: Dicyclohexyl disulfide
SMILES: S(SC1CCCCC1)C2CCCCC2
Compound: D-glycerate
SMILES: OC[C@@H](O)C([O-])=O
Compound: 4-(Methylthio)-1-butanol
SMILES: S(CCCCO)C
Compound: 1-Methylpropyl 1-propenyl disulfide
SMILES: S(S/C=C/C)C(CC)C
Compound: 1-Propenyl propyl sulfide
SMILES: S(CCC)/C=C/C
Compound: 1,9-Nonanedithiol
SMILES: SCCCCCCCCCS
Compound: Pyrromycin
SMILES: O([C@H]1C[C@@](O)([C@@H](C=2C1=C(O)C3=C(C2)C(=O)C=4C(C3=O)=C(O)C=CC4O)C(OC)=O)CC)[C@@H]5O[C@H]([C@@H](O)[C@@H](N(C)C)C5)C
Compound: Yessotoxin
SMILES: S(OC1CC2OC3C(OC4C(OC5C(OC6C(OC7(C(OC8C(OC9C(OC%10C(OC%11C(OC(C(C%11)=C)C(O)(C)/C=C/C(CC=C)=C)C%10)(C9O)C)C8)C(CC7)C)C6)C)(CC5)C)C4)C3)CC2OC1(CCOS(O)(=O)=O)C)(O)(=O)=O
Compound: Nitecapone
SMILES: OC1=C([N+]([O-])=O)C=C(C=C(C(=O)C)C(=O)C)C=C1O
Compound: Trans-2, 3, 4-Trimethoxycinnamate
SMILES: O(C1=C(C=CC(OC)=C1OC)/C=C/C(O)=O)C
Compound: Albanol B
SMILES: O1C2(OC3=C(C4=C2C(C=5C1=CC(=CC5O)C=6OC7=C(C6)C=CC(O)=C7)=CC(=C4)C)C=CC(O)=C3)C8=C(O)C=C(O)C=C8
Compound: Alatanin 2
SMILES: O1C([C@@H](OC(=O)/C=C/C2=CC(OC)=C(O)C(OC)=C2)C(O)C(O)[C@@H]1OC=3C(=[O+]C=4C(C3)=C(O)C=C(O)C4)C5=CC(OC)=C(O)C=C5)CO[C@@H]6OC([C@@H](O)C(O)C6O)CO
Compound: (S)-4-hydroxymandelonitrile
SMILES: O[C@H](C#N)c1ccc(O)cc1
Compound: Chalconaringenin 2',4'-di-O-glucoside
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=CC(O[C@@H]3OC([C@@H](O)[C@H](O)C3O)CO)=CC(O)=C2C(=O)/C=C/C4=CC=C(O)C=C4)CO
Compound: Helilandin B
SMILES: O(C1=C(C(O)=CC(OC)=C1OC)C(=O)/C=C/C2=CC=CC=C2)C
Compound: Paratocarpin F
SMILES: O1C(C(O)(C)C)CC2=C1C=CC(=C2O)C(=O)/C=C/C3=CC4=C(OC(C=C4)(C)C)C=C3
Compound: Prorepensin
SMILES: OC=1C(C\C=C(\CCC=C(C)C)/C)=C(O)C=CC1C(=O)\C=C\C2=CC(C\C=C(\CCC=C(C)C)/C)=C(O)C(O)=C2
Compound: Rubone
SMILES: O(C=1C(=CC(OC)=C(OC)C1)/C=C/C(=O)C=2C(OC)=CC(OC)=CC2O)C
Compound: 7-Methylcoumarin
SMILES: O1C2=C(C=CC(=C2)C)C=CC1=O
Compound: Urolithin B
SMILES: O1C2=C(C=3C(C1=O)=CC=CC3)C=CC(O)=C2
Compound: 2-Hydroxy-1,3-dimethoxy-8,9-methylenedioxycoumestan
SMILES: O1C2=C(C=3C1=CC=4OCOC4C3)C(OC=5C2=C(OC)C(O)=C(OC)C5)=O
Compound: Medicagol
SMILES: O1C2=C(C=3C1=CC=4OCOC4C3)C(OC5=C2C=CC(O)=C5)=O
Compound: Sophoracoumestan A
SMILES: O1C(C=CC=2C1=CC=3OC4=C(C3C2)C(OC5=C4C=CC(O)=C5)=O)(C)C
Compound: 5,7,4'-Trihydroxyflavanone 7-sulfate
SMILES: S(OC=1C=C2OC(CC(=O)C2=C(O)C1)C3=CC=C(O)C=C3)(O)(=O)=O
Compound: Haplanthin
SMILES: O1C(C(O)C(O)C(O)C1OC=2C(C3OC=4C(C(=O)C3)=C(O)C=C(OC)C4)=CC=CC2)CO
Compound: Hesperetin 5-O-glucoside
SMILES: O1C(C(O)C(O)C(O)C1OC=2C3=C(OC(CC3=O)C4=CC(O)=C(OC)C=C4)C=C(O)C2)CO
Compound: Ovaliflavanone A
SMILES: O1C(CC(=O)C2=C1C(=C(O)C(=C2)CC=C(C)C)CC=C(C)C)C3=CC=CC=C3
Compound: Tephrorin A
SMILES: O1C([C@@H](OC(=O)C)C([C@H]1O)C=2C=3O[C@@H](CC(=O)C3C=CC2OC)C4=CC=CC=C4)(C)C
Compound: 8-Prenylafzelechin 5-methyl ether
SMILES: O1[C@@H]([C@@H](O)CC=2C1=C(C(O)=CC2OC)CC=C(C)C)C3=CC=C(O)C=C3
Compound: Dichotosin
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=3CC[C@H](OC3C=C(OC)C2)C4=CC=C(OC)C=C4)CO
Compound: Epicatechin 3-O-beta-D-glucoside
SMILES: O1[C@@H](O[C@H]2[C@H](OC=3C(C2)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)C(O)C(O)[C@H](O)C1CO
Compound: Mesquitol-4beta-ol 3,8-dimethyl ether
SMILES: O1[C@@H]([C@@H](OC)[C@@H](O)C2=C1C(OC)=C(O)C=C2)C3=CC(O)=C(O)C=C3
Compound: Triphyllin B
SMILES: O1[C@@H](OC2=C3[C@@H](O)C[C@@H](OC3=C(C(O[C@@H]4OC([C@@H](O)[C@H](O)C4O)CO)=C2CO)C)C5=CC=C(O)C=C5)C(O)[C@@H](O)[C@H](O)C1CO
Compound: 5,7,2'-Trihydroxy-3,6,4',5'-tetramethoxyflavone
SMILES: O1C(C=2C(O)=CC(OC)=C(OC)C2)=C(OC)C(=O)C3=C1C=C(O)C(OC)=C3O
Compound: 5,7,3',5'-Tetrahydroxy-3,6,8,4'-tetramethoxyflavone 3'-glucoside
SMILES: O1C([C@@H](O)C(O)C(O)[C@@H]1OC2=CC(=CC(O)=C2OC)C=3OC=4C(C(=O)C3OC)=C(O)C(OC)=C(O)C4OC)CO
Compound: 5-Hydroxy-3,6,7,2',4',5'-hexamethoxyflavone
SMILES: O1C(C=2C(OC)=CC(OC)=C(OC)C2)=C(OC)C(=O)C=3C1=CC(OC)=C(OC)C3O
Compound: 8-Hydroxy-3,5,7,3',4',5'-hexamethoxyflavone
SMILES: O1C2=C(C(=O)C(OC)=C1C3=CC(OC)=C(OC)C(OC)=C3)C(OC)=CC(OC)=C2O
Compound: Calomelanol D
SMILES: O1C2=C(C(CC1=O)C3=CC=CC=C3)C=4OC(=C(O)C(=O)C4C(O)=C2)C5=CC=C(O)C=C5
Compound: Demethyltorosaflavone D
SMILES: O1C2=C(C(O)=C(C(O)=C2)/C=C/C(O)=O)C(=O)C=C1C3=CC(O)=C(O)C=C3
Compound: Distemonanthin
SMILES: O1C2=C3C(C(OC2=C(O)C4=C1C=C(O)C(OC)=C4O)=O)=C(O)C(=O)C=C3
Compound: Gossypetin 8-glucoside-3-sulfate
SMILES: S(OC=1C(=O)C2=C(OC1C3=CC(O)=C(O)C=C3)C(O[C@@H]4OC([C@@H](O)[C@H](O)C4O)CO)=C(O)C=C2O)(O)(=O)=O
Compound: Icaritin 3-rhamnoside
SMILES: O1C([C@H](O)C(O)[C@H](O)[C@@H]1OC2=C(OC3=C(CCC(O)(C)C)C(O)=CC(O)=C3C2=O)C4=CC=C(OC)C=C4)C
Compound: Jaceidin 7-neohesperidoside
SMILES: O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=C(OC)C(O)=C3C(OC(=C(OC)C3=O)C4=CC(OC)=C(O)C=C4)=C2)CO)[C@@H]5OC([C@H](O)[C@H](O)C5O)C
Compound: Kaempferol 3-p-coumarate
SMILES: O1C=2C(C(=O)C(OC(=O)/C=C/C3=CC=C(O)C=C3)=C1C4=CC=C(O)C=C4)=C(O)C=C(O)C2
Compound: Karanjin
SMILES: O1C2=C(C(=O)C(OC)=C1C3=CC=CC=C3)C=CC=4OC=CC24
Compound: Luteolin 7,3'-digalacturonide
SMILES: O1C([C@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(C4=CC(O[C@@H]5OC([C@H](O)[C@H](O)C5O)C(O)=O)=C(O)C=C4)=CC(=O)C3=C(O)C2)C(O)=O
Compound: Myricetin 3-glucuronide
SMILES: O1[C@@H](OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C(O)=C4)C(O)C(O)[C@H](O)[C@H]1C(O)=O
Compound: Nevadensin 5-gentiobioside
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C3=C(OC(=CC3=O)C4=CC=C(OC)C=C4)C(OC)=C(O)C2OC)CO[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO
Compound: Patuletin 3-(6''-(E)-feruloylglucoside)
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(OC3=C(C2=O)C(O)=C(OC)C(O)=C3)C4=CC(O)=C(O)C=C4)COC(=O)/C=C/C5=CC(OC)=C(O)C=C5
Compound: Pratensin A
SMILES: O1C=2C(C(=O)C(OC)=C1C3=CC=C(OC)C=C3)=C(O)C(OC)=C(O)C2OC(=O)/C(/C)=C/C
Compound: Primflasine
SMILES: O([C@@H]1O[C@H]([C@@H](O)C1O[C@@H]2OC[C@H](O)C(O)C2O)CO)[C@H]3C(O)[C@@H](O)[C@@H](OC3CO)OC4=C(OC=5C(C4=O)=C(O)C=C(O)C5)C6=CC=C(O)C=C6
Compound: Tricetin 7,3'-diglucuronide
SMILES: O1C([C@@H](O)C(O)C(O)[C@@H]1OC2=CC(C=3OC4=CC(O[C@@H]5O[C@H]([C@@H](O)C(O)C5O)C(O)=O)=CC(O)=C4C(=O)C3)=CC(O)=C2O)C(O)=O
Compound: Kaempferol-7-O-neohesperidoside
SMILES: O(C1[C@H](O)[C@H](O)C(O[C@H]1OC=2C=C3OC(=C(O)C(=O)C3=C(O)C2)C4=CC=C(O)C=C4)CO)[C@@H]5OC([C@H](O)[C@H](O)C5O)C
Compound: albendazole
SMILES: CCCSc1ccc2[nH]c(NC(=O)OC)nc2c1
Compound: Apigenin 7-O-(6-malonyl-beta-D-glucoside)
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC=C(O)C=C4)COC(=O)CC(O)=O
Compound: Cyanidin 3-rutinoside-5-glucoside
SMILES: [Cl-].O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=C3C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)=CC(O)=CC3=[O+]C2C5=CC(O)=C(O)C=C5)CO[C@@H]6O[C@H]([C@H](O)[C@@H](O)[C@H]6O)C
Compound: Daidzein 7-O-glucuronide
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=3OC=C(C(=O)C3C=C2)C4=CC=C(O)C=C4)C(O)=O
Compound: Durlettone
SMILES: O1C2=C(C(=O)C(C3=CC=C(OCC=C(C)C)C=C3)=C1)C=CC(OC)=C2
Compound: Mesuagin
SMILES: O1C(C=CC=2C1=C(C(O)=C3C2OC(=O)C=C3C4=CC=CC=C4)C(=O)C(C)C)(C)C
Compound: 5,2',3'-Trimethoxyflavanone
SMILES: O1C(CC(=O)C2=C1C=CC=C2OC)C3=C(OC)C(OC)=CC=C3
Compound: Dihydrorotenone
SMILES: O1[C@@]2([C@](C(=O)C3=C1C=4C[C@H](OC4C=C3)C(C)C)(C=5C(OC2)=CC(OC)=C(OC)C5)[H])[H]
Compound: 3-O-Methylanhydrotuberosin
SMILES: O1C(C=CC=2C1=CC=3OC4=C(C3C2)COC5=C4C=CC(OC)=C5)(C)C
Compound: 12a-Hydroxyerythynone
SMILES: O1C2C(O)(C=3C(OC2)=CC(OC)=C(OC)C3)C(=O)C=4C1=C5C(OC(C=C5)(C)C)=C(OC)C4
Compound: 3-O-Demethylamorphigenin
SMILES: O1C2C(C=3C(OC2)=CC(O)=C(OC)C3)C(=O)C4=C1C=5CC(OC5C=C4)C(CO)=C
Compound: Millettosin
SMILES: O1C2C(O)(C=3C(OC2)=CC=4OCOC4C3)C(=O)C5=C1C6=C(OC(C=C6)(C)C)C=C5
Compound: Neobanone
SMILES: O1C2C(OC)(C=3C(OC2)=CC(OC)=C(OC)C3)C(=O)C4=C1C=C5OC=CC5=C4
Compound: 2,5-Dimethoxycinnamic acid
SMILES: O(C1=C(C=C(OC)C=C1)/C=C/C(O)=O)C
Compound: 2-Isopropyl-3-methoxycinnamic acid
SMILES: O(C=1C(C(C)C)=C(C=CC1)/C=C/C(O)=O)C
Compound: 3-Hydroxycinnamate sulfate
SMILES: S(OC=1C=C(C=CC1)/C=C/C(O)=O)(O)(=O)=O
Compound: 5-Heneicosyl-1,3-benzenediol
SMILES: OC1=CC(CCCCCCCCCCCCCCCCCCCCC)=CC(O)=C1
Compound: 3-(2,5-dimethoxyphenyl)propanoic acid
SMILES: COC1=CC(CCC(O)=O)=C(OC)C=C1
Compound: 3-phenylbutyric acid
SMILES: CC(CC(O)=O)C1=CC=CC=C1
Compound: Dihydroxyphenylpropionic acid
SMILES: OC(C1=CC=C(O)C=C1)CC(O)=O
Compound: Fukiic acid
SMILES: O[C@](CC1=CC(O)=C(O)C=C1)([C@H](O)C(O)=O)C(O)=O
Compound: prephenic acid
SMILES: OC1C=CC(CC(=O)C(O)=O)(C=C1)C(O)=O
Compound: P-Bromo-DL-phenylalanine
SMILES: BrC1=CC=C(CC(N)C(O)=O)C=C1
Compound: Decarbamoylgonyautoxin III
SMILES: S(OC1C(O)(O)C23N(C1)C(=NC(C3N=C(N2)N)CO)N)(O)(=O)=O
Compound: Norpropoxyphene
SMILES: O(C(C(CNC)C)(CC1=CC=CC=C1)C2=CC=CC=C2)C(=O)CC
Compound: Emblicanin A
SMILES: O1C2C(OC(=O)C=3C(C=4C(C(OC2)=O)=CC(O)=C(O)C4O)=C(O)C(O)=C(O)C3)C(OC(=O)C5=CC(O)=C(O)C(O)=C5)=C(OC(=O)C6=CC(O)=C(O)C(O)=C6)C1=O
Compound: N-Tryptophanyl-35-aminobacteriohopane-32,33,34-triol
SMILES: OC(CCC(C1C2[C@@](C3[C@]([C@]4(C([C@@]5(C(CC4)C(CCC5)(C)C)C)CC3)C)(CC2)C)(CC1)C)C)C(O)C(O)CNC(=O)C(N)CC=6C=7C(NC6)=CC=CC7
Compound: 5,8-Dihydro-6-(4-methyl-3-pentenyl)-1,2,3,4-tetrathiocin
SMILES: S1SSSCC=C(CCC=C(C)C)C1
Compound: Methyl geranate
SMILES: O(C(=O)\C=C(\CCC=C(C)C)/C)C
Compound: p-Menthan-4-ol
SMILES: OC1(CCC(CC1)C)C(C)C
Compound: 3,7(11)-Eudesmadiene
SMILES: C12(C(CC(CC1)=C(C)C)C(=CCC2)C)C
Compound: Acetyl-farnesyl-cysteine
SMILES: S(C\C=C(\CC\C=C(\CCC=C(C)C)/C)/C)C[C@H](NC(=O)C)C(O)=O
Compound: (4-hydroxyphenyl)acetonitrile
SMILES: Oc1ccc(CC#N)cc1
Compound: Allo-Aromadendrene
SMILES: C12C(C1CCC([C@@]3([C@]2([C@@H](CC3)C)[H])[H])=C)(C)C
Compound: Aromadendrene
SMILES: [C@@]12(C([C@]1(CCC([C@@]3([C@@]2([C@H](CC3)C)[H])[H])=C)[H])(C)C)[H]
Compound: cis-Dihydroagarofuran
SMILES: O1[C@@]23[C@@](CC[C@](C2)(C1(C)C)[H])(CCC[C@H]3C)C
Compound: Deterrol stearate
SMILES: O(C(=O)CCCCCCCCCCCCCCCCC)CC1=C2C(C=C1)=C(C=CC(=C2)C(C)=C)C
Compound: Emmotin A
SMILES: OC([C@]1(CC=2C(C(=O)[C@@H]1O)=C(C=CC2C)COC)[H])(C)C
Compound: Nidificene
SMILES: Br[C@@H]1C([C@@]2(C[C@H](Br)[C@@](Cl)(CC2)C)C(CC1)=C)(C)C
Compound: Valerenal
SMILES: O=C\C(=C\[C@H]1C=2[C@@]([C@@H](CC1)C)(CCC2C)[H])\C
Compound: Grayanotoxin II
SMILES: O[C@H]1[C@]23[C@@](CC[C@]1([C@](O)(C2)C)[H])(C([C@]4([C@](O)([C@@H](O)C3)C([C@@H](O)C4)(C)C)[H])=C)[H]
Compound: Homophytanic acid
SMILES: OC(=O)CCC(CCCC(CCCC(CCCC(C)C)C)C)C
Compound: Retapamulin
SMILES: S(C1C[C@@]2(N([C@](C1)(CC2)[H])C)[H])CC(O[C@H]3[C@]4([C@]5([C@@]([C@H]([C@H](O)[C@](C3)(C)C=C)C)(CC[C@H]4C)CCC5=O)[H])C)=O
Compound: Sinulobatin A
SMILES: O([C@@H]1C[C@@]2(C=3[C@@]([C@H](C(=O)[C@H]2C)C=C(C)C)(C(CCC3[C@@H]1C)=C)[H])[H])C(=O)C
Compound: 4,4-Dimethyl-14a-formyl-5alpha-cholesta-8,24-dien-3beta-ol
SMILES: O[C@@H]1C([C@]2([C@@](C3=C([C@]4([C@@]([C@](CC4)([C@@H](CCC=C(C)C)C)[H])(CC3)C)C=O)CC2)(CC1)C)[H])(C)C
Compound: 19'-Hexanoyloxyfucoxanthinol
SMILES: O1[C@@]2([C@]1(C[C@@H](O)CC2(C)C)C)CC(=O)/C(/C)=C/C=C/C(/C)=C/C=C/C=C(/C=C/C=C(/C=C=C3C(C[C@H](O)C[C@]3(O)C)(C)C)\COC(=O)CCCCC)\C
Compound: 3,4-Dihydrospirilloxanthin
SMILES: O(C(CCC/C(/C)=C/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/C=C/CC(OC)(C)C)\C)\C)\C)(C)C)C
Compound: 4-Ketonostoxanthin 3-sulfate
SMILES: S(O[C@H]1[C@H](O)C(C(=C(C1)C)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(\C=C\C=C(\C=C\C=2C([C@@H](O)[C@H](O)C(=O)C2C)(C)C)/C)/C)(C)C)([O-])(=O)=O.[Na+]
Compound: 4-Oxomytiloxanthin
SMILES: O[C@@H]1CC([C@@](C1)(C)C(=O)/C=C(\O)/C(/C)=C/C=C/C(/C)=C/C=C/C=C(/C=C/C=C(/C#CC=2C(C[C@H](O)C(=O)C2C)(C)C)\C)\C)(C)C
Compound: 6'-Hydroxysiphonaxanthin
SMILES: OC1(C(C[C@@H](O)C=C1C)(C)C)/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(/C=C/C=C(/C(=O)CC=2C(C[C@H](O)CC2C)(C)C)\CO)\C
Compound: 7,8-Didehydroastaxanthin
SMILES: O[C@H]1CC(C(=C(C1=O)C)/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(/C=C/C=C(/C#CC=2C(C[C@H](O)C(=O)C2C)(C)C)\C)\C)(C)C
Compound: Astaxanthin glucoside
SMILES: O([C@H]1CC(C(=C(C1=O)C)/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(/C=C/C=C(/C=C/C=2C(C[C@H](O)C(=O)C2C)(C)C)\C)\C)(C)C)[C@@H]3OC([C@@H](O)C(O)C3O)CO
Compound: Loroxanthin dodecenoate
SMILES: O[C@H]1CC([C@@H](C(=C1)C)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(\C=C\C=C(\C=C\C=2C(C[C@@H](O)CC2C)(C)C)/COC(=O)/C=C/CCCCCCCCC)/C)(C)C
Compound: 5-dehydro-2-deoxy-D-gluconate
SMILES: OCC(=O)[C@@H](O)[C@H](O)CC([O-])=O
Compound: Pyrrhoxanthin
SMILES: O1[C@@]2([C@]1(C[C@@H](O)CC2(C)C)C)/C=C/C3=C/C(/OC3=O)=C/C(/C)=C/C=C/C=C/C=C(/C#CC=4C(C[C@H](OC(=O)C)CC4C)(C)C)\C
Compound: Dodecaprenyl phosphate-galacturonic acid
SMILES: P(O[C@@H]1OC([C@H](O)C(O)C1O)C(O)=O)(OC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC\C=C(\CC/C=C(/CCC=C(C)C)\C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)(O)=O
Compound: Dolichol-16
SMILES: OCC[C@H](CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC\C=C(\CC/C=C(/CCC=C(C)C)\C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
Compound: Dolichol-17
SMILES: OCC[C@H](CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC\C=C(\CC/C=C(/CCC=C(C)C)\C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
Compound: Dolichol-18
SMILES: OCC[C@H](CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC\C=C(\CC/C=C(/CCC=C(C)C)\C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
Compound: Dolichol-19
SMILES: OCC[C@H](CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC\C=C(\CC/C=C(/CCC=C(C)C)\C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
Compound: Dihydromenaquinone-8
SMILES: O=C1C(C\C=C(\CCCC(CC/C=C(/CC/C=C(/CC/C=C(/CC\C=C(\CC/C=C(/CCC=C(C)C)\C)/C)\C)\C)\C)C)/C)=C(C(=O)C=2C1=CC=CC2)C
Compound: Sulfated Dihydromenaquinone-9
SMILES: S(OC\C(=C\CC\C(=C\CC/C(=C/CC/C(=C/CC\C(=C\CC\C(=C\CC\C(=C\CCC(CCC/C(=C/CC1=C(C(=O)C=2C(C1=O)=CC=CC2)C)/C)C)\C)\C)\C)/C)/C)\C)\C)(O)(=O)=O
Compound: d-Tocotrienol
SMILES: O1C(CCC2=C1C(=CC(O)=C2)C)(CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)C
Compound: 7C-Aglycone
SMILES: O=C1C(C/C=C(\CCC(O)=O)/C)=C(C(=O)C=2C1=CC=CC2)C
Compound: 12beta-Hydroxy-3-oxo-5beta-cholan-24-oic acid
SMILES: O[C@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](CC3)(CC(=O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCC(O)=O)C)[H])[H])C
Compound: 1,7-Dioxo-5beta-chol-2-en-24-oic acid
SMILES: O=C1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC(O)=O)C)[H])(CC[C@@]2([C@@]4([C@](C1)(CC=CC4=O)[H])C)[H])C)[H])[H]
Compound: 2beta,3alpha,7alpha,12alpha-Tetrahydroxy-5beta-cholan-24-oic acid
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](C[C@H]3O)(C[C@H](O)[C@@H](O)C4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCC(O)=O)C)[H])[H])C
Compound: 2beta,3beta-Dihydroxy-6-oxo-5alpha-chol-7-en-24-oic acid
SMILES: O[C@H]1C[C@@]2([C@@]3(C([C@]4([C@@]([C@](CC4)([C@@H](CCC(O)=O)C)[H])(CC3)C)[H])=CC(=O)[C@]2(C[C@H]1O)[H])[H])C
Compound: 2beta,7alpha,12alpha-Trihydroxy-3-oxo-5beta-cholan-24-oic acid
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](C[C@H]3O)(CC(=O)[C@@H](O)C4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCC(O)=O)C)[H])[H])C
Compound: 3,12-Diketocholanic acid
SMILES: O=C1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](CC3)(CC(=O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCC(O)=O)C)[H])[H])C
Compound: 3,6-Diketocholanic acid
SMILES: O=C1[C@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CCC(O)=O)C)[H])(CC3)C)[H])(C1)[H])[H])(CCC(=O)C2)C)[H]
Compound: 3,7,12-Trioxochola-1,5-dien-24-oic acid
SMILES: O=C1[C@]2([C@]([C@]3([C@](C1)([C@@]4(C(=CC3=O)CC(=O)C=C4)C)[H])[H])(CC[C@@]2([C@@H](CCC(O)=O)C)[H])[H])C
Compound: 3,7-Diketocholanic acid
SMILES: O=C1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC(O)=O)C)[H])(CC[C@@]2([C@@]4([C@](C1)(CC(=O)CC4)[H])C)[H])C)[H])[H]
Compound: 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@]([C@H](O)[C@H]3O)(C[C@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCC(O)=O)C)[H])[H])C
Compound: 4-guanidinobutanal
SMILES: [H]C(=O)CCCNC(N)=N
Compound: 3alpha,4beta-Dihydroxy-5beta-cholan-24-oic acid
SMILES: O[C@@H]1[C@@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CCC(O)=O)C)[H])(CC3)C)[H])(CC2)[H])[H])(CC[C@H]1O)C)[H]
Compound: 3alpha,6alpha,12alpha-Trihydroxy-7-oxo-5beta-cholan-24-oic acid
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@]([C@@H](O)C3=O)(C[C@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCC(O)=O)C)[H])[H])C
Compound: 3alpha,6alpha,7alpha,12alpha-Tetrahydroxy-5beta-cholan-24-oic acid
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@]([C@@H](O)[C@H]3O)(C[C@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCC(O)=O)C)[H])[H])C
Compound: 3alpha,7alpha,12beta-Trihydroxy-11-oxo-5beta-cholan-24-oic acid
SMILES: O[C@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](C[C@H]3O)(C[C@H](O)CC4)[H])C)(C1=O)[H])[H])(CC[C@@]2([C@@H](CCC(O)=O)C)[H])[H])C
Compound: 3beta,4beta-Dihydroxy-5beta-cholan-24-oic acid
SMILES: O[C@@H]1[C@@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CCC(O)=O)C)[H])(CC3)C)[H])(CC2)[H])[H])(CC[C@@H]1O)C)[H]
Compound: 3beta,6alpha,7beta-Trihydroxy-5beta-cholan-24-oic acid
SMILES: O[C@@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC(O)=O)C)[H])(CC[C@@]2([C@@]4([C@]([C@H]1O)(C[C@@H](O)CC4)[H])C)[H])C)[H])[H]
Compound: 3beta,7beta-Dihydroxy-12-oxo-5beta-cholan-24-oic acid
SMILES: O[C@@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC(O)=O)C)[H])(C(=O)C[C@@]2([C@@]4([C@](C1)(C[C@@H](O)CC4)[H])C)[H])C)[H])[H]
Compound: 3beta-Hydroxychol-4-en-24-oic acid
SMILES: O[C@H]1CC[C@@]2([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CCC(O)=O)C)[H])(CC3)C)[H])(CCC2=C1)[H])[H])C
Compound: 3-Oxochola-1,4,6-trien-24-oic acid
SMILES: O=C1C=C2[C@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CCC(O)=O)C)[H])(CC3)C)[H])(C=C2)[H])[H])(C)C=C1
Compound: 5alpha-Cholanic acid-3,6-dione
SMILES: O=C1[C@@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CCC(O)=O)C)[H])(CC3)C)[H])(C1)[H])[H])(CCC(=O)C2)C)[H]
Compound: 5alpha-Cholanic acid-3alpha-ol-6-one
SMILES: O=C1[C@@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CCC(O)=O)C)[H])(CC3)C)[H])(C1)[H])[H])(CC[C@@H](O)C2)C)[H]
Compound: 7,12-Dioxo-5beta-cholan-24-oic acid
SMILES: O=C1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](CC3=O)(CCCC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCC(O)=O)C)[H])[H])C
Compound: 7alpha,12beta-Dihydroxy-5beta-cholan-24-oic acid
SMILES: O[C@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](C[C@H]3O)(CCCC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCC(O)=O)C)[H])[H])C
Compound: 7alpha-Hydroxy-3,12-dioxochola-1,4-dien-24-oic acid
SMILES: O[C@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC(O)=O)C)[H])(C(=O)C[C@@]2([C@@]4(C(C1)=CC(=O)C=C4)C)[H])C)[H])[H]
Compound: 7-Sulfocholic acid
SMILES: S(O[C@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC(O)=O)C)[H])([C@@H](O)C[C@@]2([C@@]4([C@](C1)(C[C@H](O)CC4)[H])C)[H])C)[H])[H])(O)(=O)=O
Compound: 9(11),(5beta)-Cholenic acid-3alpha-ol-12-one
SMILES: O=C1[C@]2([C@]([C@]3(C([C@@]4([C@](CC3)(C[C@H](O)CC4)[H])C)=C1)[H])(CC[C@@]2([C@@H](CCC(O)=O)C)[H])[H])C
Compound: Chenodeoxycholic acid disulfate
SMILES: S(O[C@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC(O)=O)C)[H])(CC[C@@]2([C@@]4([C@](C1)(C[C@H](OS(O)(=O)=O)CC4)[H])C)[H])C)[H])[H])(O)(=O)=O
Compound: Chenodeoxycholic acid sulfate
SMILES: S(O[C@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC(O)=O)C)[H])(CC[C@@]2([C@@]4([C@](C1)(C[C@H](O)CC4)[H])C)[H])C)[H])[H])(O)(=O)=O
Compound: Deoxycholic acid disulfate
SMILES: S(O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](CC3)(C[C@H](OS(O)(=O)=O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCC(O)=O)C)[H])[H])C)(O)(=O)=O
Compound: Glycochenodeoxycholic acid 3-glucuronide
SMILES: O[C@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC(=O)NCC(O)=O)C)[H])(CC[C@@]2([C@@]4([C@](C1)(C[C@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)CC4)[H])C)[H])C)[H])[H]
Compound: protochlorophyllide
SMILES: CCC1=C(C)C2=[N+]3C1=Cc1c(C)c4C(=O)[C@H](C(=O)OC)C5=C6C(CCC(O)=O)=C(C)C7=[N+]6[Mg--]3(n1c45)n1c(=C7)c(C)c(C=C)c1=C2
Compound: Glycocholenate sulfate
SMILES: S(O[C@H]1C[C@@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@H](C)/C=C/C(=O)NCC(O)=O)[H])([C@@H](O)C3)C)[H])([C@H](O)C2)[H])[H])(CC1)C)[H])(O)(=O)=O
Compound: Glycodehydrocholic acid
SMILES: O=C1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](CC3=O)(CC(=O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCC(=O)NCC(O)=O)C)[H])[H])C
Compound: Glycohyodeoxycholic acid
SMILES: O[C@@H]1[C@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CCC(=O)NCC(O)=O)C)[H])(CC3)C)[H])(C1)[H])[H])(CC[C@@H](O)C2)C)[H]
Compound: Glycoursocholanic acid
SMILES: O=C(NCC(O)=O)CC[C@H]([C@@]1([C@@]2([C@]([C@]3([C@@]([C@@]4([C@](CC3)(CCCC4)[H])C)(CC2)[H])[H])(CC1)[H])C)[H])C
Compound: Isoallolithocholic acid
SMILES: O[C@@H]1C[C@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CCC(O)=O)C)[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C)[H]
Compound: Isohyodeoxycholic acid
SMILES: O[C@@H]1[C@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CCC(O)=O)C)[H])(CC3)C)[H])(C1)[H])[H])(CC[C@H](O)C2)C)[H]
Compound: Lithocholenic acid
SMILES: O[C@H]1C[C@@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CCC(O)=O)C)[H])(C=C3)C)[H])(CC2)[H])[H])(CC1)C)[H]
Compound: Taurochenodeoxycholic acid 3-sulfate
SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OS(O)(=O)=O)[C@H](C)CCC(=O)NCCS(O)(=O)=O
Compound: Taurochenodeoxycholic acid 7-sulfate
SMILES: S(O[C@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC(=O)NCCS(O)(=O)=O)C)[H])(CC[C@@]2([C@@]4([C@](C1)(C[C@H](O)CC4)[H])C)[H])C)[H])[H])(O)(=O)=O
Compound: Taurocholenate sulfate
SMILES: S(O[C@H]1C[C@@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@H](C)/C=C/C(=O)NCCS(O)(=O)=O)[H])([C@@H](O)C3)C)[H])([C@H](O)C2)[H])[H])(CC1)C)[H])(O)(=O)=O
Compound: Taurocholic acid 3-sulfate
SMILES: S(O[C@H]1C[C@@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CCC(=O)NCCS(O)(=O)=O)C)[H])([C@@H](O)C3)C)[H])([C@H](O)C2)[H])[H])(CC1)C)[H])(O)(=O)=O
Compound: Taurodehydrocholic acid
SMILES: S(O)(=O)(=O)CCNC(=O)CC[C@H]([C@@]1([C@@]2([C@]([C@]3([C@@]([C@@]4([C@](CC3=O)(CC(=O)CC4)[H])C)(CC2=O)[H])[H])(CC1)[H])C)[H])C
Compound: Taurolithocholic acid 3-glucuronide
SMILES: S(O)(=O)(=O)CCNC(=O)CC[C@H]([C@@]1([C@@]2([C@]([C@]3([C@@]([C@@]4([C@](CC3)(C[C@H](OC5OC(C(O)C(O)C5O)C(O)=O)CC4)[H])C)(CC2)[H])[H])(CC1)[H])C)[H])C
Compound: 3alpha,12alpha,25-Trihydroxy-5beta-cholestan-7-one
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](CC3=O)(C[C@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCCC(O)(C)C)C)[H])[H])C
Compound: 3alpha,6alpha,7alpha,12alpha-Tetrahydroxy-5beta-cholest-24-en-26-oic acid
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@]([C@@H](O)[C@H]3O)(C[C@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CC/C=C(\C)/C(O)=O)C)[H])[H])C
Compound: 3alpha,7alpha,12alpha,24-Tetrahydroxy-24-methyl-5beta-cholestan-26-oic acid
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](C[C@H]3O)(C[C@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCC(O)(C(C)C(O)=O)C)C)[H])[H])C
Compound: 3alpha,7alpha,12alpha-Trihydroxy-24-methyl-5beta-cholest-23-en-26-oic acid
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](C[C@H]3O)(C[C@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](C/C=C(/C(C)C(O)=O)\C)C)[H])[H])C
Compound: 3beta,7beta-Dihydroxy-5beta-cholestan-26-oic acid
SMILES: O[C@@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCCC(C)C(O)=O)C)[H])(CC[C@@]2([C@@]4([C@](C1)(C[C@@H](O)CC4)[H])C)[H])C)[H])[H]
Compound: (24R)-1alpha,24,25-Trihydroxyvitamin D2
SMILES: O[C@](\C=C\[C@H]([C@@]1([C@@]2([C@@](CC1)(/C(/CCC2)=C/C=C\3/C[C@@H](O)C[C@H](O)C3=C)[H])C)[H])C)(C(O)(C)C)C
Compound: 1-Hydroxyvitamin D3 3-D-glucopyranoside
SMILES: O([C@@H]1C\C(=C\C=C/2\[C@]3([C@@]([C@](CC3)([C@@H](CCCC(C)C)C)[H])(CCC2)C)[H])\C([C@@H](O)C1)=C)[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O
Compound: quinolinic acid
SMILES: OC(=O)c1cccnc1C(O)=O
Compound: (20S)-1alpha,20,25-Trihydroxyvitamin D3
SMILES: O[C@]([C@@]1([C@@]2([C@@](CC1)(/C(/CCC2)=C/C=C\3/C[C@@H](O)C[C@H](O)C3=C)[H])C)[H])(CCCC(O)(C)C)C
Compound: 25-Hydroxy-26,27-dimethylvitamin D3
SMILES: OC(CCC[C@H]([C@@]1([C@@]2([C@@](CC1)(/C(/CCC2)=C/C=C\3/C[C@@H](O)CCC3=C)[H])C)[H])C)(CC)CC
Compound: 25-Hydroxy[26,27-methyl]vitamin D3 3beta-(1,2-epoxypropyl)ether
SMILES: OC(CCC[C@H]([C@@]1([C@@]2([C@@](CC1)(/C(/CCC2)=C/C=C\3/C[C@@H](OC4OC4)CCC3=C)[H])C)[H])C)(C)C
Compound: 25-Hydroxyvitamin D2 25-(beta-glucuronide)
SMILES: O(C([C@H](\C=C\[C@H]([C@@]1([C@@]2([C@@](CC1)(/C(/CCC2)=C/C=C\3/C[C@@H](O)CCC3=C)[H])C)[H])C)C)(C)C)C4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O
Compound: Vitamin D2 3-glucuronide
SMILES: O([C@@H]1C\C(=C\C=C/2\[C@]3([C@@]([C@](CC3)([C@H](C)/C=C/[C@@H](C(C)C)C)[H])(CCC2)C)[H])\C(CC1)=C)[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O
Compound: Vitamin D3 glucosiduronate
SMILES: O([C@@H]1C\C(=C\C=C/2\[C@]3([C@@]([C@](CC3)([C@@H](CCCC(C)C)C)[H])(CCC2)C)[H])\C(CC1)=C)[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O
Compound: ZK 168281
SMILES: O[C@@H](C1(CC1)/C=C/C(OCC)=O)\C=C\[C@H]([C@@]2([C@@]3([C@@](CC2)(/C(/CCC3)=C/C=C\4/C[C@@H](O)C[C@H](O)C4=C)[H])C)[H])C
Compound: 3-epi-25-Hydroxyvitamin D3
SMILES: OC(CCC[C@H]([C@@]1([C@@]2([C@@](CC1)(/C(/CCC2)=C\C=C\3/C[C@H](O)CCC3=C)[H])C)[H])C)(C)C
Compound: Physalin L
SMILES: O1[C@]23[C@]4([C@@]5(C[C@@](OC(=O)[C@H]5C)([C@@]3(OC(=O)[C@]2(O)CC[C@]6([C@]([C@]1(O)C4=O)([C@H](O)C=C7[C@]6(C)C(=O)CC=C7)[H])[H])C)[H])C)[H]
Compound: 15-Hydroxynorandrostene-3,17-dione glucuronide
SMILES: O([C@@H]1[C@]2([C@]3([C@](CC[C@@]2(C(=O)C1)C)([C@@]4(C(CC3)=CC(=O)CC4)[H])[H])[H])[H])[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O
Compound: 4-Hydroxyandrostenedione glucuronide
SMILES: O=C1[C@@]2([C@]([C@]3([C@@]([C@@]4(C(CC3)=C(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)C(=O)CC4)C)(CC2)[H])[H])(CC1)[H])C
Compound: Cholestanyl glucoside
SMILES: O([C@@H]1C[C@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CCCC(C)C)C)[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C)[H])[C@@H]5OC([C@@H](O)C(O)C5O)CO
Compound: Cholesterol glucuronide
SMILES: O([C@@H]1CC=2[C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CCCC(C)C)C)[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C)[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O
Compound: Evasterioside E
SMILES: O[C@]12[C@]3([C@@]([C@](C[C@@H]3O)([C@@H](CC[C@H](O[C@@H]4OC[C@@H](O)C(O)[C@@H]4O)C(C)C)C)[H])(CC[C@@]1([C@@]5([C@@]([C@H](O)C2)(C[C@@H](O[C@@H]6OC[C@@H](O)C(O)[C@@H]6O)CC5)[H])C)[H])C)[H]
Compound: 2-Hydroxy-3-methoxyestrone
SMILES: O=C1[C@]2(C(C3C(CC2)C=4C(CC3)=CC(OC)=C(O)C4)CC1)C
Compound: 2-Hydroxyethinylestradiol
SMILES: O[C@@]1([C@@]2([C@]([C@]3([C@](CC2)(C=4C(CC3)=CC(O)=C(O)C4)[H])[H])(CC1)[H])C)C#C
Compound: 11-Hydroxyandrostenedione
SMILES: OC1[C@]2([C@]([C@]3([C@](C1)(C(=O)CC3)C)[H])(CCC=4[C@@]2(CCC(=O)C4)C)[H])[H]
Compound: 16beta-Hydroxystanozolol
SMILES: O[C@@]1([C@@]2([C@]([C@]3([C@@]([C@@]4([C@@](CC3)(CC=5NN=CC5C4)[H])C)(CC2)[H])[H])(C[C@@H]1O)[H])C)C
Compound: 4-Chloromethandienone
SMILES: ClC1=C2[C@]([C@@]3([C@]([C@]4([C@@]([C@@](O)(CC4)C)(CC3)C)[H])(CC2)[H])[H])(C)C=CC1=O
Compound: 5-Androstene-3beta,16beta,17alpha-triol
SMILES: O[C@H]1[C@@]2([C@]([C@]3([C@@]([C@@]4(C(=CC3)C[C@@H](O)CC4)C)(CC2)[H])[H])(C[C@@H]1O)[H])C
Compound: 5beta-Androstan-3alpha-ol-17-one sulfate
SMILES: S(O[C@H]1C[C@@]2([C@@]([C@@]3([C@]([C@]4([C@](CC3)(C(=O)CC4)C)[H])(CC2)[H])[H])(CC1)C)[H])(O)(=O)=O
Compound: 11beta,20-Dihydroxy-3-oxopregn-4-en-21-oic acid
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@](C1)([C@H](CC3)C(=O)CC(O)=O)[H])[H])(CCC=4[C@@]2(CCC(=O)C4)C)[H])[H]
Compound: 11beta-Hydroxy-3,20-dioxopregn-4-en-21-oic acid
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@H](CC3)C(O)CC(O)=O)(C1)C)[H])(CCC=4[C@@]2(CCC(=O)C4)C)[H])[H]
Compound: 11-Ketoprogesterone
SMILES: O=C1[C@]2([C@]([C@]3([C@@]([C@H](CC3)C(=O)C)(C1)C)[H])(CCC=4[C@@]2(CCC(=O)C4)C)[H])[H]
Compound: 16-Hydroxyprogesterone
SMILES: OC1[C@@H]([C@@]2([C@]([C@]3([C@@]([C@@]4(C(CC3)=CC(=O)CC4)C)(CC2)[H])[H])(C1)[H])C)C(=O)C
Compound: 17,21-Dihydroxypregn-4-en-3-one
SMILES: O[C@]1([C@@]2([C@]([C@]3([C@@]([C@@]4(C(CC3)=CC(=O)CC4)C)(CC2)[H])[H])(CC1)[H])C)CCO
Compound: 20alpha-dihydroprednisolone
SMILES: [H][C@@]12CC[C@](O)([C@H](O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
Compound: 3-Acetoxypregn-16-en-12,20-dione
SMILES: O(C1CC2[C@@]([C@@]3([C@]([C@]4([C@](C(=O)C3)(C(=CC4)C(=O)C)C)[H])(CC2)[H])[H])(CC1)C)C(=O)C
Compound: 3alpha-Hydroxy-5beta-pregnane-20-one sulfate
SMILES: S(O[C@H]1C[C@@]2([C@@]([C@@]3([C@]([C@]4([C@](CC3)([C@H](CC4)C(=O)C)C)[H])(CC2)[H])[H])(CC1)C)[H])(O)(=O)=O
Compound: 3beta-Allotetrahydrocortisol
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@](C1)([C@](O)(CC3)C(=O)CO)C)[H])(CC[C@@]4([C@@]2(CC[C@H](O)C4)C)[H])[H])[H]
Compound: Ethyltestosterone
SMILES: O[C@@]1([C@@]2([C@]([C@]3([C@@]([C@@]4(C(CC3)=CC(=O)CC4)C)(CC2)[H])[H])(CC1)[H])C)CC
Compound: Pregn-5-ene-3beta,20alpha-diol
SMILES: O[C@H]([C@@]1([C@@]2([C@]([C@]3([C@@]([C@@]4(C(=CC3)C[C@@H](O)CC4)C)(CC2)[H])[H])(CC1)[H])C)[H])C
Compound: Pregn-5-ene-3beta,20beta-diol
SMILES: O[C@@H]([C@@]1([C@@]2([C@]([C@]3([C@@]([C@@]4(C(=CC3)C[C@@H](O)CC4)C)(CC2)[H])[H])(CC1)[H])C)[H])C
Compound: Spongipregnoloside A
SMILES: O([C@@H]1CC=2[C@@]([C@@]3([C@]([C@]4([C@](CC3)([C@H](CC4)C(=O)C)C)[H])(CC2)[H])[H])(CC1)C)[C@@H]5OC([C@@H](O)[C@H](O)C5O[C@@H]6OC([C@H](O)C(O)[C@@H]6O)C)CO
Compound: Campesterol ester(18:2)
SMILES: O([C@@H]1CC=2[C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CC[C@H](C(C)C)C)C)[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C)C(=O)CCCCCCC/C=C\C/C=C\CCCCC
Compound: Cholest-5-en-3beta-yl (13Z,16Z-docosadienoate)
SMILES: O([C@@H]1CC=2[C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CCCC(C)C)C)[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C)C(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC
Compound: Dolicholide
SMILES: O1C[C@]2([C@]3([C@@]([C@](CC3)([C@@H]([C@@H](O)[C@H](O)C(C(C)C)=C)C)[H])(CC[C@@]2([C@@]4([C@](C[C@H](O)[C@H](O)C4)(C1=O)[H])C)[H])C)[H])[H]
Compound: 15alpha-Hydroxycholestene
SMILES: O[C@@H]1C=2[C@@]([C@](C1)([C@@H](CCCC(C)C)C)[H])(CC[C@@]3([C@@]4([C@@](CCC32)(C[C@@H](O)CC4)[H])C)[H])C
Compound: 19-Norcholestenone
SMILES: O=C1CC[C@@]2([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CCCC(C)C)C)[H])(CC3)C)[H])(CCC2=C1)[H])[H])[H]
Compound: 24-Norcholesterol
SMILES: O[C@@H]1CC=2[C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CCC(C)C)C)[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C
Compound: 7-Oxo-cholestenone
SMILES: O=C1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCCC(C)C)C)[H])(CC[C@@]2([C@@]4(C(=C1)CC(=O)CC4)C)[H])C)[H])[H]
Compound: Cholesta-3,5-diene
SMILES: [C@]12([C@]([C@]3([C@](CC1)([C@@]4(C(=CC3)C=CCC4)C)[H])[H])(CC[C@@]2([C@@H](CCCC(C)C)C)[H])[H])C
Compound: Cholesta-5,7-diene-1,3-diol
SMILES: O[C@@H]1[C@@]2([C@@]3(C([C@]4([C@@]([C@](CC4)([C@@H](CCCC(C)C)C)[H])(CC3)C)[H])=CC=C2C[C@@H](O)C1)[H])C
Compound: Doristerol
SMILES: O[C@@H]1C[C@]2([C@@]([C@@]3(C(=C4[C@@]([C@](CC4)([C@@H](CCCC(C)C)C)[H])(CC3)C)CC2)[H])(CC1)C)[H]
Compound: Dinosterone
SMILES: O=C1[C@H]([C@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@H](CC4)C(C)/C=C(/[C@@H](C(C)C)C)\C)(CC3)C)[H])(CC2)[H])[H])(CC1)C)[H])C
Compound: Nebrosteroid M
SMILES: O[C@]12[C@@]([C@@]3([C@@](CC1)([C@@H]([C@@H](O)CC3)C)[H])C)([C@@H](O)C[C@]4([C@]2(CC[C@@]4([C@@H](CCC(C(C)C)=C)C)[H])[H])C)[H]
Compound: Xeniasterol-a
SMILES: O[C@]12[C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CC[C@@H](C(C)C)C)C)[H])(CC3)C)[H])([C@@H](OC(=O)C)[C@H]1O)[H])[H])(CC[C@H](O)C2)C
Compound: Gorgosterol
SMILES: O[C@@H]1CC=2[C@@]([C@@]3([C@]([C@]4([C@@]([C@@]([C@@H]([C@@]5([C@](C5)([C@@H](C(C)C)C)C)[H])C)(CC4)[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C
Compound: 1,25-Dihydroxycholesterol
SMILES: O[C@@H]1[C@@]2([C@@]3(C([C@]4([C@@]([C@](CC4)([C@@H](CCCC(O)(C)C)C)[H])(CC3)C)[H])CC=C2C[C@@H](O)C1)[H])C
Compound: 15alpha-Hydroxycholestane
SMILES: O[C@@H]1[C@@]2([C@@]([C@](C1)([C@@H](CCCC(C)C)C)[H])(CC[C@]3([C@]2(CC[C@@]4([C@@]3(CC[C@H](O)C4)C)[H])[H])[H])C)[H]
Compound: S-adenosyl-L-homocysteine
SMILES: N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O
Compound: 19-Hydroxycholesterol
SMILES: OC[C@@]12[C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CCCC(C)C)C)[H])(CC3)C)[H])(CC=C1C[C@@H](O)CC2)[H])[H]
Compound: 20S-Hydroxycholesterol
SMILES: O[C@]([C@@]1([C@@]2(C(C3C([C@@]4(C(=CC3)C[C@@H](O)CC4)C)CC2)CC1)C)[H])(CCCC(C)C)C
Compound: 22-Hydroxycholesterol
SMILES: OC([C@H]([C@@]1([C@@]2([C@]([C@]3([C@@]([C@@]4(C(=CC3)C[C@@H](O)CC4)C)(CC2)[H])[H])(CC1)[H])C)[H])C)CCC(C)C
Compound: 24-Oxocholesterol
SMILES: O[C@@H]1CC=2[C@@](C3C(C4[C@@]([C@](CC4)([C@@H](CCC(=O)C(C)C)C)[H])(CC3)C)CC2)(CC1)C
Compound: 25,27-Dihydroxycholesterol
SMILES: O[C@@H]1CC=2[C@@](C3C(C4[C@@]([C@](CC4)([C@@H](CCCC(O)(CO)C)C)[H])(CC3)C)CC2)(CC1)C
Compound: 27-Nor-5beta-cholestane-3alpha,7alpha,12alpha,24,25-pentol
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](C[C@H]3O)(C[C@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCC(O)C(O)C)C)[H])[H])C
Compound: 32-Hydroxylanosterol
SMILES: OC[C@]12[C@@]([C@](CC1)([C@@H](CCC=C(C)C)C)[H])(CCC=3[C@@]4([C@](C([C@@H](O)CC4)(C)C)(CCC23)[H])C)C
Compound: 3-Oxo-7alpha-hydroxycholesterol
SMILES: O[C@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCCC(C)C)C)[H])(CC[C@@]2([C@@]4(C(=C1)CC(=O)CC4)C)[H])C)[H])[H]
Compound: 5alpha-Hydroxycholesterol
SMILES: O[C@]12[C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CCCC(C)C)C)[H])(CC3)C)[H])(CC1)[H])[H])(CC[C@H](O)C2)C
Compound: 6,24S-Dihydroxycholesterol
SMILES: OC=1CC2C3[C@@]([C@](CC3)([C@@H](CC[C@H](O)C(C)C)C)[H])(CCC2[C@@]4(C1C[C@@H](O)CC4)C)C
Compound: 6-Oxocholestanol
SMILES: O=C1[C@@]2([C@@](C3C(C4[C@@]([C@](CC4)([C@@H](CCCC(C)C)C)[H])(CC3)C)C1)(CC[C@H](O)C2)C)[H]
Compound: Cholestan-6-oxo-3,5-diol
SMILES: O[C@]12[C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CCCC(C)C)C)[H])(CC3)C)[H])(CC1=O)[H])[H])(CC[C@H](O)C2)C
Compound: Secosterol-A
SMILES: O=C1[C@@]([C@@]2([C@H](C3[C@@]([C@](CC3)([C@@H](CCCC(C)C)C)[H])(CC2)C)CC=O)[H])(CC[C@H](O)C1)C
Compound: Secosterol-B
SMILES: O[C@@]12[C@@](C3C(C4[C@@]([C@](CC4)([C@@H](CCCC(C)C)C)[H])(CC3)C)C1C=O)(CC[C@H](O)C2)C
Compound: Demissidine
SMILES: O[C@@H]1C[C@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@@]5([C@@](N6[C@@]([C@H]5C)(CC[C@@H](C6)C)[H])(C4)[H])[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C)[H]
Compound: Tomatidinol
SMILES: O1[C@@]2([C@@]([C@@]3([C@]([C@]4([C@](CC3)([C@@]5(C(=CC4)C[C@@H](O)CC5)C)[H])[H])(C2)[H])C)([C@@H]([C@@]16NCC(CC6)C)C)[H])[H]
Compound: Isofucostanol
SMILES: OC1CC2[C@@]([C@@]3([C@]([C@]4([C@@]([C@H](CC4)C(CC/C(/C(C)C)=C/C)C)(CC3)C)[H])(CC2)[H])[H])(CC1)C
Compound: Clerosterol
SMILES: O[C@@H]1CC=2[C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CC[C@H](CC)C(C)=C)C)[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C
Compound: Stigmasta-7,22E,25-trien-3beta-ol
SMILES: O[C@@H]1C[C@]2([C@@]([C@@]3(C([C@]4([C@@]([C@](CC4)([C@H](C)/C=C/[C@@H](CC)C(C)=C)[H])(CC3)C)[H])=CC2)[H])(CC1)C)[H]
Compound: N-acetyl-beta-alanine
SMILES: CC(=O)NCCC(O)=O
Compound: EG00229
SMILES: NC(=N)NCCC[C@H](NC(=O)C1=C(NS(=O)(=O)C2=CC=CC3=NSN=C23)C=CS1)C(O)=O
Compound: 3'-deoxy-3',4'-didehydro-CTP(4-)
SMILES: NC1=NC(=O)N(C=C1)[C@@H]1OC(COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)=C[C@H]1O
Compound: pentamethonium
SMILES: C[N+](C)(C)CCCCC[N+](C)(C)C
Compound: colforsin daropate
SMILES: [H][C@@]12[C@H](OC(=O)CCN(C)C)[C@H](OC(C)=O)[C@@]3(C)O[C@](C)(CC(=O)[C@]3(O)[C@@]1(C)[C@@H](O)CCC2(C)C)C=C
Compound: ochratoxin A(1-)
SMILES: C[C@@H]1CC2=C(Cl)C=C(C(=O)N[C@@H](CC3=CC=CC=C3)C([O-])=O)C(O)=C2C(=O)O1
Compound: 2,3,6-trihydroxypyridine
SMILES: Oc1ccc(O)c(O)n1
Compound: N-acetyl-leucine
SMILES: C(CC(C)C)(NC(=O)C)C(O)=O
Compound: colforsin daropate(1+)
SMILES: [H][C@@]12[C@H](OC(=O)CC[NH+](C)C)[C@H](OC(C)=O)[C@@]3(C)O[C@](C)(CC(=O)[C@]3(O)[C@@]1(C)[C@@H](O)CCC2(C)C)C=C
Compound: dodeclonium
SMILES: CCCCCCCCCCCC[N+](C)(C)CCOC1=CC=C(Cl)C=C1
Compound: MLN-4760
SMILES: CC(C)C[C@H](N[C@@H](CC1=CN=CN1CC1=CC(Cl)=CC(Cl)=C1)C(O)=O)C(O)=O
Compound: tachysterol 3
SMILES: [H][C@@]1(CC[C@@]2([H])C(\C=C\C3=C(C)CC[C@H](O)C3)=CCC[C@]12C)[C@H](C)CCCC(C)C
Compound: lumisterol 3
SMILES: C1[C@]2([C@@]3(CC[C@]4([C@](C3=CC=C2C[C@H](C1)O)(CC[C@@]4([C@@H](CCCC(C)C)C)[H])[H])C)[H])C
Compound: 4-Hexen-1-ol, (E)-
SMILES: OCCC/C=C/C
Compound: 3-Mercapto-2-butanone
SMILES: SC(C(=O)C)C
Compound: 9-Decen-1-ol
SMILES: OCCCCCCCCC=C
Compound: tropan-3alpha-yl 3-hydroxy-2-phenylpropanoate
SMILES: CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)c1ccccc1
Compound: beta-Homoproline
SMILES: OC(=O)CC1NCCC1
Compound: 5,2'-O-dimethyluridine
SMILES: O1C(N2C=C(C(=O)NC2=O)C)C(OC)C(O)C1CO
Compound: 3-Acetyl-11-keto-beta-boswellic acid
SMILES: O([C@H]1[C@]([C@]2([C@@]([C@@]3([C@]([C@]4(C([C@]5([C@@](CC4)(CC[C@H]([C@@H]5C)C)C)[H])=CC3=O)C)(CC2)C)[H])(CC1)C)[H])(C)C(O)=O)C(=O)C
Compound: gamma-L-Glutamyl-L-valine
SMILES: O=C(NC(C(C)C)C(O)=O)CCC(N)C(O)=O
Compound: beta-Estradiol 3-sulfate
SMILES: S(OC1=CC2=C(C3C(C4[C@]([C@H](O)CC4)(CC3)C)CC2)C=C1)(O)(=O)=O
Compound: 2,3-dichlorobenzoic acid
SMILES: OC(=O)C1=C(Cl)C(Cl)=CC=C1
Compound: 3,5-dichlorobenzoic acid
SMILES: OC(=O)C1=CC(Cl)=CC(Cl)=C1
Compound: 3,5-dichlorobenzoate
SMILES: [O-]C(=O)C1=CC(Cl)=CC(Cl)=C1
Compound: 2,3,5-trichlorobenzoic acid
SMILES: OC(=O)C1=C(Cl)C(Cl)=CC(Cl)=C1
Compound: 3,4,5-trichlorobenzoic acid
SMILES: OC(=O)C1=CC(Cl)=C(Cl)C(Cl)=C1
Compound: 5-(3-carboxy-3-oxopropenyl)-4,6-dihydroxypyridine-2-carboxylic acid
SMILES: [H]C(=CC(=O)C(O)=O)c1c(O)cc(nc1O)C(O)=O
Compound: 3-bromobenzoic acid
SMILES: OC(=O)C1=CC=CC(Br)=C1
Compound: 2,3-dichlorobenzoate
SMILES: [O-]C(=O)C1=C(Cl)C(Cl)=CC=C1
Compound: 3-iodobenzoic acid
SMILES: OC(=O)C1=CC=CC(I)=C1
Compound: 2-amino-5-chlorobenzoic acid
SMILES: NC1=C(C=C(Cl)C=C1)C(O)=O
Compound: 5-chloro-2-methylbenzoic acid
SMILES: CC1=CC=C(Cl)C=C1C(O)=O
Compound: 2-chlorobutane
SMILES: CCC(C)Cl
Compound: hydroxytrimethylaminium
SMILES: C[N+](C)(C)O
Compound: 3-acetylpyridine adenine dinucleotide
SMILES: CC(=O)C1=CC=C[N+](=C1)[C@@H]1O[C@H](COP([O-])(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C2N=CN=C3N)[C@@H](O)[C@H]1O
Compound: ap-NADH
SMILES: CC(=O)C1=CN(C=CC1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C2N=CN=C3N)[C@@H](O)[C@H]1O
Compound: 2,3,5-trichlorobenzoate
SMILES: [O-]C(=O)C1=C(Cl)C(Cl)=CC(Cl)=C1
Compound: alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-{alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)}-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->6)]-beta-D-GlcpNAc
SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: 2,4-di-O-phospho-alpha-D-mannose
SMILES: OC[C@H]1O[C@H](O)[C@@H](OP(O)(O)=O)[C@@H](O)[C@@H]1OP(O)(O)=O
Compound: 2,4-di-O-phospho-D-glycero-alpha-D-manno-heptose
SMILES: [H][C@@]1(O[C@H](O)[C@@H](OP(O)(O)=O)[C@@H](O)[C@@H]1OP(O)(O)=O)[C@@H](O)CO
Compound: aminoethyl nitrate
SMILES: NCCO[N+]([O-])=O