MonarchInit/C3PO huggingface dataset:
Compound: RNH
SMILES: O[C@H](C(CO)(C)C)C(=O)NCCC(=O)NCCCCCCC
Compound: 2,4-dichloro-N-{2-[(2-furylmethyl)amino]-1-methyl-2-oxoethyl}benzamide
SMILES: ClC1=C(C(=O)NC(C(=O)NCC=2OC=CC2)C)C=CC(Cl)=C1
Compound: 3,3-dichloro-1-methyl-1,2,3,4-tetrahydroquinoline-2,4-dione
SMILES: ClC1(Cl)C(=O)C=2C(N(C1=O)C)=CC=CC2
Compound: 2-[(3S)-1-(2-Methylbenzyl)-3-pyrrolidinyl]-1,3-benzoxazole
SMILES: O1C(=NC=2C1=CC=CC2)[C@@]3(CN(CC3)CC=4C(=CC=CC4)C)[H]
Compound: Bisphenol G
SMILES: OC1=C(C=C(C(C2=CC(C(C)C)=C(O)C=C2)(C)C)C=C1)C(C)C
Compound: N4-(2,6-dimethoxy-3-pyridyl)-3,5-dimethyl-4-isoxazolesulfonamide
SMILES: S(=O)(=O)(NC1=C(OC)N=C(OC)C=C1)C2=C(ON=C2C)C
Compound: PLH
SMILES: O=C(N[C@@H](CC1=CC=CC=C1)C(=O)NC)[C@H](CC(C)C)CC(=O)NO
Compound: 1-(4-methoxyphenyl)-4-phenyl-2(1H)-pyrimidinethione
SMILES: S=C1N(C2=CC=C(OC)C=C2)C=CC(=N1)C3=CC=CC=C3
Compound: 6-(3-chloro-4-methylphenyl)-1,3,5-triazine-2,4-diamine
SMILES: ClC1=C(C=CC(=C1)C2=NC(=NC(=N2)N)N)C
Compound: N1-(1,3-benzodioxol-5-yl)-2-[(1-methyl-1H-imidazol-2-yl)thio]acetamide
SMILES: S(CC(=O)NC1=CC=2OCOC2C=C1)C=3N(C=CN3)C
Compound: 5-(2-chloro-6-methylphenoxy)-1,3-dimethyl-4-nitro-1H-pyrazole
SMILES: ClC=1C(OC=2N(N=C(C2[N+]([O-])=O)C)C)=C(C=CC1)C
Compound: N-(1,3-benzodioxol-5-yl)-5-methoxy-1H-indole-2-carboxamide
SMILES: O1C2=C(OC1)C=CC(NC(=O)C=3NC4=C(C3)C=C(OC)C=C4)=C2
Compound: 2,4-dichlorobenzaldehyde 1-methyl-1-(6-methylpyridazin-3-yl)hydrazone
SMILES: ClC1=C(C=NN(C2=NN=C(C=C2)C)C)C=CC(Cl)=C1
Compound: PharmaGSID_48506
SMILES: ClC=1C=C([C@@H](CC2CCCC2)C(=O)NC3=NC=CN=C3)C=CC1S(=O)(=O)C
Compound: 5-chloro-6-(trifluoromethyl)-1,3-dihydro-2H-benzimidazole-2-thione
SMILES: ClC=1C(=CC=2NC(=S)NC2C1)C(F)(F)F
Compound: N(6)-OH-Me-Adenosine
SMILES: O1C(N2C3=NC=NC(NCO)=C3N=C2)C(O)C(O)C1CO
Compound: O1-(2,6-dichlorobenzyl)-4-methoxybenzene-1-carbohydroximamide
SMILES: ClC1=C(CON=C(N)C2=CC=C(OC)C=C2)C(Cl)=CC=C1
Compound: ARH
SMILES: O=C1C(N2[C@@H](C2)C)=CC(=O)C=3N(C(=C(C13)CO)C4=CC=CC=C4)C
Compound: 2-{[4-(tert-butyl)benzyl]thio}-4-methylquinoline-3-carbonitrile
SMILES: S(CC1=CC=C(C(C)(C)C)C=C1)C2=NC=3C(C(=C2C#N)C)=CC=CC3
Compound: PC O-18:2
SMILES: P(OCC[N+](C)(C)C)(OCC(OC(=O)C)COCCCCCCCC/C=C\C/C=C\CCC)([O-])=O
Compound: 5-methyl-N'-[3-(trifluoromethyl)benzoyl]-3-isoxazolecarbohydrazide
SMILES: FC(F)(F)C=1C=C(C=CC1)C(=O)NNC(=O)C2=NOC(=C2)C
Compound: Normeperidine-d4
SMILES: O(C(=O)C1(C(CNCC1([2H])[2H])([2H])[2H])C2=CC=CC=C2)CC
Compound: N1-phenethylbenzene-1-carbothioamide
SMILES: S=C(NCCC1=CC=CC=C1)C2=CC=CC=C2
Compound: 1-[2-oxo-2-(2-phenoxyanilino)ethyl]-4-piperidinecarboxylic acid
SMILES: OC(=O)C1CCN(CC1)CC(=O)NC=2C(OC3=CC=CC=C3)=CC=CC2
Compound: 1,3-dimethyl-6-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-4-ol
SMILES: FC(F)(F)C=1NC=2N(N=C(C2C(=O)C1)C)C
Compound: 2,3-di(acetyloxy)-3-cyano-1-[1,2-di(acetyloxy)ethyl]propyl acetate
SMILES: O(C(C(OC(=O)C)C(OC(=O)C)C#N)C(OC(=O)C)COC(=O)C)C(=O)C
Compound: 6alpha-Oxycodol N-oxide
SMILES: O1[C@@]2([C@]34[C@](O)([C@]([N@@+]([O-])(CC3)C)(CC5=C4C1=C(OC)C=C5)[H])CC[C@@H]2O)[H]
Compound: 4-hydroxy-6,7-diphenyl-5,6-dihydro-2H-pyrano[3,2-c]pyridine-2,5-dione
SMILES: O1C2=C(C(=O)N(C(=C2)C3=CC=CC=C3)C4=CC=CC=C4)C(O)=CC1=O
Compound: 1-phenyl-3-{[5-(trifluoromethyl)-2-pyridyl]thio}prop-2-en-1-one
SMILES: S(C1=NC=C(C=C1)C(F)(F)F)\C=C\C(=O)C2=CC=CC=C2
Compound: N~1~,N~4~-bis(3-chloro-4-methylphenyl)but-2-enediamide
SMILES: ClC1=C(C=CC(NC(=O)C=CC(=O)NC2=CC(Cl)=C(C=C2)C)=C1)C
Compound: 2,6-di[2-chloro-4-(dimethylamino)benzylidene]cyclohexan-1-one
SMILES: ClC1=C(C=C2CCCC(C2=O)=CC3=C(Cl)C=C(N(C)C)C=C3)C=CC(N(C)C)=C1
Compound: 1-(2-methoxy-4-nitrophenyl)pyrrolidine
SMILES: O(C1=C(N2CCCC2)C=CC([N+]([O-])=O)=C1)C
Compound: 1-(4-benzhydrylpiperidino)-2,2,2-trichloroethan-1-one
SMILES: ClC(Cl)(Cl)C(=O)N1CCC(CC1)C(C2=CC=CC=C2)C3=CC=CC=C3
Compound: 10-methoxy-4H-benzo[4,5]cyclohepta[b]thiophen-4-one
SMILES: S1C2=C(C(=O)C=3C(C=C2OC)=CC=CC3)C=C1
Compound: CAR 16:2
SMILES: O(C(C[N+](C)(C)C)CC(O)=O)C(=O)CC/C=C/C/C=C\CCCCCCCC
Compound: 2-chloro-6-(1,4-thiazinan-4-yl)benzonitrile
SMILES: ClC=1C(=C(N2CCSCC2)C=CC1)C#N
Compound: 2-[(3S)-1-(4-Chlorobenzyl)-3-pyrrolidinyl]-1-methyl-1H-benzimidazole
SMILES: ClC1=CC=C(CN2C[C@](CC2)(C=3N(C=4C(N3)=CC=CC4)C)[H])C=C1
Compound: PE 17:0_18:2
SMILES: P(OCC(OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCCCC)(OCCN)(O)=O
Compound: ethyl 6-chloro-2-methyl-4-phenylquinoline-3-carboxylate
SMILES: ClC1=CC2=C(C(=C(N=C2C=C1)C)C(OCC)=O)C3=CC=CC=C3
Compound: 3-phenyl-5-[3-(2-thienyl)-1H-pyrazol-1-yl]-1,2,4-thiadiazole
SMILES: S1N=C(N=C1N2N=C(C=C2)C=3SC=CC3)C4=CC=CC=C4
Compound: isonicotinaldehyde 4-(5-methyl-2,4-dinitrophenyl)hydrazone
SMILES: [O-][N+](=O)C=1C(=CC(N/N=C/C2=CC=NC=C2)=C([N+]([O-])=O)C1)C
Compound: GQH
SMILES: S(=O)(=O)(C[C@H](O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N=[N+]=N)CC1=CC=CC=C1)CC(C)C)C)CC2=CC=C(C=C2)CN)C
Compound: (1E)-1,7-bis(4-hydroxyphenyl)hept-1-en-3-one
SMILES: O=C(CCCCC1=CC=C(O)C=C1)/C=C/C2=CC=C(O)C=C2
Compound: PQH
SMILES: FC(F)(F)C=1NC(=C(C1)C(O)=O)C
Compound: 5-[4-(tert-butyl)phenyl]-1,3,4-oxadiazole-2-thiol
SMILES: S=C1OC(=NN1)C2=CC=C(C(C)(C)C)C=C2
Compound: 2-(methylthio)nicotinamide
SMILES: S(C=1N=CC=CC1C(=O)N)C
Compound: SPB 17:1;2O
SMILES: OC(C(N)CO)\C=C\CCCCCCCCCCCC
Compound: LPC 21:2
SMILES: P(OCC[N+](C)(C)C)(OCC(O)COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCCC)([O-])=O
Compound: N-(3,5-dimethyl-4-isoxazolyl)-N'-(2-phenoxyethyl)urea
SMILES: O(CCNC(=O)NC1=C(ON=C1C)C)C2=CC=CC=C2
Compound: 2-[(3S)-1-(Cyclohexylmethyl)-3-pyrrolidinyl]-5-methyl-1H-benzimidazole
SMILES: N1(CC2CCCCC2)C[C@](CC1)(C=3NC4=C(N3)C=CC(=C4)C)[H]
Compound: N-{6-[4-(tert-butyl)phenoxy]-3-pyridinyl}-N'-(2-thienyl)urea
SMILES: S1C(NC(=O)NC=2C=CC(OC3=CC=C(C(C)(C)C)C=C3)=NC2)=CC=C1
Compound: 2-({2-[(3-methyl-5-cinnolinyl)amino]-2-oxoethyl}sulfanyl)acetic acid
SMILES: S(CC(=O)NC=1C2=C(N=NC(=C2)C)C=CC1)CC(O)=O
Compound: 2-morpholinophenyl 2-[(4-chlorophenyl)sulfanyl]nicotinate
SMILES: ClC1=CC=C(SC=2N=CC=CC2C(OC=3C(N4CCOCC4)=CC=CC3)=O)C=C1
Compound: 4-[2-(2-methylphenyl)-2-oxoethyl]benzamide
SMILES: O=C(CC1=CC=C(C=C1)C(=O)N)C=2C(=CC=CC2)C
Compound: 3-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methylisoxazole
SMILES: S1C(=NC(C2=CC=C(OC)C=C2)=C1)C3=NOC(=C3)C
Compound: (4-nitrophenyl)(2,3,4,5,6-pentamethylphenyl)methanone
SMILES: O=C(C1=C(C(=C(C(=C1C)C)C)C)C)C2=CC=C([N+]([O-])=O)C=C2
Compound: DGDG O-16:4_2:0
SMILES: O1C(C(O)C(O)C(O)C1OCC(OC(=O)C)COCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COC2OC(C(O)C(O)C2O)CO
Compound: 1,5-diphenyl-1H-1,2,4-triazole-3-thiol
SMILES: S=C1NN(C(=N1)C2=CC=CC=C2)C3=CC=CC=C3
Compound: 1-oxo-2,3-dihydro-1H-inden-4-yl benzoate
SMILES: O(C=1C=2CCC(=O)C2C=CC1)C(=O)C3=CC=CC=C3
Compound: ethyl 1-(3-nitro-2-thienyl)piperidine-4-carboxylate
SMILES: S1C(N2CCC(CC2)C(OCC)=O)=C([N+]([O-])=O)C=C1
Compound: PC O-18:1
SMILES: P(OCC[N+](C)(C)C)(OCC(OC(=O)CCCC)COCCCCCCCC/C=C\CCC)([O-])=O
Compound: 1-[1,1'-biphenyl]-4-yl-2-(2-methyl-4-nitro-1H-imidazol-1-yl)-1-ethanol
SMILES: OC(CN1C(=NC([N+]([O-])=O)=C1)C)C2=CC=C(C=C2)C3=CC=CC=C3
Compound: SPB 26:0;2O
SMILES: OC(CCCCCCCCCCCCCCCCCCCCCCC)C(N)CO
Compound: 2-phenyl-4H-furo[2,3-h]chromen-4-one
SMILES: O1C=2C3=C(OC=C3)C=CC2C(=O)C=C1C4=CC=CC=C4
Compound: N1-{4-[(2-hydroxybenzoyl)amino]phenyl}-2-nitrobenzamide
SMILES: O=C(NC1=CC=C(NC(=O)C=2C(O)=CC=CC2)C=C1)C=3C([N+]([O-])=O)=CC=CC3
Compound: Ingenol-3-angelate
SMILES: O[C@@]12[C@]3([C@@H](C[C@@]4([C@@](C4(C)C)([C@@](C3=O)(C=C([C@H]1O)CO)[H])[H])[H])C)C=C([C@@H]2OC(=O)/C(/C)=C\C)C
Compound: (1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hepta-1,4,6-trien-3-one
SMILES: OC1=CC=C(C=C1)\C=C\C(\O)=C\C(=O)\C=C\C2=CC=C(O)C=C2
Compound: PC O-20:4
SMILES: P(OCC[N+](C)(C)C)(OCC(OC(=O)CCC)COCCC/C=C\C/C=C\C/C=C\C/C=C\CC)([O-])=O
Compound: Temazepam-d5
SMILES: ClC1=CC2=C(N(C(=O)C(O)N=C2C3=C(C(=C(C(=C3[2H])[2H])[2H])[2H])[2H])C)C=C1
Compound: NVP-231
SMILES: S1C=2C=C(NC(=O)C34CC5CC(C3)CC(C4)C5)C=CC2N=C1NC(=O)C6=CC=CC=C6
Compound: SPB 24:0;2O
SMILES: OC(CCCCCCCCCCCCCCCCCCCCC)C(N)CO
Compound: 3-(3-morpholinopropyl)-2-(2-pyridinyl)-2,3-dihydro-4(1H)-quinazolinone
SMILES: O1CCN(CCCN2C(NC=3C(C2=O)=CC=CC3)C=4N=CC=CC4)CC1
Compound: 5-[3-(2-Chloro-4-fluorobenzyl)-1,2,4-oxadiazol-5-yl]-3-pyrrolidinol
SMILES: ClC1=C(CC=2N=C(ON2)C3NCC(O)C3)C=CC(F)=C1
Compound: 2-(methylthio)-5-[(5-nitro-1,3-thiazol-2-yl)thio]-1,3,4-thiadiazole
SMILES: S1C(SC=2SC(SC)=NN2)=NC=C1[N+]([O-])=O
Compound: ethyl 2-[(4-ethoxyanilino)carbothioyl]-3-(propylamino)-2-butenoate
SMILES: S=C(NC1=CC=C(OCC)C=C1)C(=C(NCCC)C)C(OCC)=O
Compound: 3-[1-(phenylsulfonyl)-2-pyrrolidinyl]pyridine
SMILES: S(=O)(=O)(N1C(CCC1)C=2C=CC=NC2)C3=CC=CC=C3
Compound: Dihomo-I3-linolenic acid methyl ester
SMILES: O(C(=O)CCCCCC/C=C/C/C=C/C\C=C\CCCCC)C
Compound: 4-methylphenyl 1-ethyl-3-methyl-1H-pyrazole-5-carbothioate
SMILES: S(C(=O)C=1N(N=C(C1)C)CC)C2=CC=C(C=C2)C
Compound: N-(2,5-diethoxy-4-morpholinophenyl)thiophene-2-carboxamide
SMILES: S1C(C(=O)NC=2C(OCC)=CC(N3CCOCC3)=C(OCC)C2)=CC=C1
Compound: 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-mercaptonicotinonitrile
SMILES: S=C1NC(C2=CC=3OCCOC3C=C2)=CC=C1C#N
Compound: 2-[(3S)-1-(2-Pyridinylmethyl)-3-pyrrolidinyl]-1,3-benzothiazole
SMILES: S1C(=NC=2C1=CC=CC2)[C@]3(CCN(C3)CC=4N=CC=CC4)[H]
Compound: 4-(5-propyl-2-pyridyl)benzonitrile
SMILES: N1=C(C2=CC=C(C=C2)C#N)C=CC(CCC)=C1
Compound: 5-ethoxy-2-[(2,3,4,5,6-pentafluorobenzyl)thio]-1H-benzo[d]imidazole
SMILES: S(C=1NC2=C(N1)C=CC(OCC)=C2)CC3=C(F)C(F)=C(F)C(F)=C3F
Compound: SM 8:0;2O/26:0
SMILES: P(OCC(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)C(O)CCCCC)(OCC[N+](C)(C)C)([O-])=O
Compound: (4-methoxyphenyl)(4-phenyl-3-quinolinyl)methanone
SMILES: O=C(C1=C(C=2C(N=C1)=CC=CC2)C3=CC=CC=C3)C4=CC=C(OC)C=C4
Compound: L-Methionine Methyl Ester
SMILES: S(CC[C@H](N)C(OC)=O)C
Compound: NSI-189
SMILES: O=C(N1CCN(CC1)CC2=CC=CC=C2)C3=C(NCCC(C)C)N=CC=C3
Compound: o-Veratraldehyde
SMILES: O(C=1C(OC)=CC=CC1C=O)C
Compound: N'1-[1-(2-hydroxyphenyl)ethylidene]-3-methoxybenzene-1-carbohydrazide
SMILES: O(C=1C=C(C=CC1)C(=O)NN=C(C=2C(O)=CC=CC2)C)C
Compound: N-(1,3-benzodioxol-5-yl)-7-chloroquinolin-4-amine
SMILES: ClC1=CC2=NC=CC(NC3=CC=4OCOC4C=C3)=C2C=C1
Compound: 7alpha,12alpha-Dihydroxy-5alpha-cholestan-3-one
SMILES: CC(C)CCCC(C)C1CCC2C3[C@H](O)C[C@H]4CC(=O)CCC4(C)C3C[C@H](O)C12C
Compound: 2-(4-chlorophenoxy)-N-(2-oxo-3-azepanyl)nicotinamide
SMILES: ClC1=CC=C(OC=2N=CC=CC2C(=O)NC3CCCCNC3=O)C=C1
Compound: N'-(benzoyloxy)-2-(2,2-dichlorocyclopropyl)ethanimidamide
SMILES: ClC1(Cl)C(C1)C\C(\N)=N\OC(=O)C2=CC=CC=C2
Compound: N'-(4-chlorobenzoyl)-3-[4-(trifluoromethoxy)phenyl]acrylohydrazide
SMILES: ClC1=CC=C(C=C1)C(=O)NNC(=O)C=CC2=CC=C(OC(F)(F)F)C=C2
Compound: 4,6-dimethyl-2-(methylamino)-5-nitronicotinonitrile
SMILES: [O-][N+](=O)C=1C(=C(C(=NC1C)NC)C#N)C
Compound: 3,4-dimethoxythiophene-2,5-dicarboxylic acid
SMILES: S1C(=C(OC)C(OC)=C1C(O)=O)C(O)=O
Compound: 2-[(4-chlorophenyl)sulfonyl]-N,N-dimethylacetamide
SMILES: ClC1=CC=C(S(=O)(=O)CC(=O)N(C)C)C=C1
Compound: N-(4-bromo-1-methyl-1H-pyrazol-5-yl)-2,2-dimethylpropanamide
SMILES: BrC1=C(NC(=O)C(C)(C)C)N(N=C1)C
Compound: 6-Thioinosine-phosphate
SMILES: S=C1N=CNC=2N([C@@H]3O[C@@H]([C@H](O)C3O)COP(O)(O)=O)C=NC21
Compound: 5-[4-(4-methoxyphenoxy)phenyl]-1H-pyrazole
SMILES: O(C1=CC=C(C=2NN=CC2)C=C1)C3=CC=C(OC)C=C3
Compound: 1-(1,8-dihydroxy-3,6-dimethyl-2-naphthyl)ethan-1-one
SMILES: OC=1C2=C(C=C(C1C(=O)C)C)C=C(C=C2O)C
Compound: 6-(2-furyl)-2-oxo-1,2-dihydropyridine-3-carbonitrile
SMILES: O1C(C=2NC(=O)C(=CC2)C#N)=CC=C1
Compound: 7-(1-pyrrolidinyl)pyrimido[4,5-d]pyrimidin-4-amine
SMILES: N1(CCCC1)C=2N=C3N=CN=C(N)C3=CN2
Compound: 3-(pyrazin-2-ylamino)-2-(2-thienylcarbonyl)acrylonitrile
SMILES: S1C(C(=O)C(=CNC2=NC=CN=C2)C#N)=CC=C1
Compound: ethyl 3-[3,5-di(trifluoromethyl)anilino]-2-nitroacrylate
SMILES: FC(F)(F)C1=CC(NC=C([N+]([O-])=O)C(OCC)=O)=CC(=C1)C(F)(F)F
Compound: 3-(4-chloroanilino)-2-(isopropylsulfonyl)acrylonitrile
SMILES: ClC1=CC=C(NC=C(S(=O)(=O)C(C)C)C#N)C=C1
Compound: ST 27:1;O;S
SMILES: S(OC1CC=2C(C3C(C4C(C(CC4)C(CCCC(C)C)C)(CC3)C)CC2)(CC1)C)(O)(=O)=O
Compound: 4-(2-pyrimidinyl)-N-(2-thienyl)tetrahydro-1(2H)-pyrazinecarboxamide
SMILES: S1C(NC(=O)N2CCN(CC2)C=3N=CC=CN3)=CC=C1
Compound: (2S)-4-Oxo-2-phenyl-3,4-dihydro-2H-chromen-7-yl beta-D-glucopyranoside
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=3O[C@@H](CC(=O)C3C=C2)C4=CC=CC=C4)CO
Compound: 5-morpholino-2,4(1H,3H)-pyrimidinedione
SMILES: O1CCN(CC1)C=2C(=O)NC(=O)NC2
Compound: N-(1-benzylpiperidin-4-yl)-5-methoxy-1H-indole-2-carboxamide
SMILES: O=C(NC1CCN(CC1)CC2=CC=CC=C2)C=3NC4=C(C3)C=C(OC)C=C4
Compound: 2-[(1H-1,2,4-triazol-3-ylimino)methyl]phenol
SMILES: OC=1C(=CC=CC1)C=NC=2NN=CN2
Compound: N4-(5-chloro-4-methoxy-3-thienyl)-2,6-dimethylmorpholine-4-carboxamide
SMILES: ClC=1SC=C(NC(=O)N2CC(OC(C2)C)C)C1OC
Compound: 1-{[5-(4-chlorophenyl)-4H-1,2,4-triazol-3-yl]thio}acetone
SMILES: ClC1=CC=C(C=2NN=C(SCC(=O)C)N2)C=C1
Compound: 8,8'-dicarboxy-1,1'-binaphthalene
SMILES: OC(=O)C=1C=2C(C=3C4=C(C=CC3)C=CC=C4C(O)=O)=CC=CC2C=CC1
Compound: 1H-benzo[d]imidazole-2-thiol
SMILES: S=C1NC=2C(N1)=CC=CC2
Compound: 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoic acid
SMILES: O1CCCOC2=C1C=C(C(=O)CCC(O)=O)C=C2
Compound: 3-(4-methoxyphenoxy)propanoic acid
SMILES: O(CCC(O)=O)C1=CC=C(OC)C=C1
Compound: ethyl 3-cyano-2-hydroxy-6-phenylisonicotinate
SMILES: O(C(=O)C=1C=C(NC(=O)C1C#N)C2=CC=CC=C2)CC
Compound: 5-hex-1-ynyl-2-furoic acid
SMILES: O1C(=CC=C1C(O)=O)C#CCCCC
Compound: ethyl 2-(pyridin-4-ylamino)-1,3-thiazole-4-carboxylate
SMILES: S1C(NC2=CC=NC=C2)=NC(=C1)C(OCC)=O
Compound: N-(2-methyl-5-nitrophenyl)-N-(methylsulfonyl)methanesulfonamide
SMILES: S(=O)(=O)(N(S(=O)(=O)C)C1=C(C=CC([N+]([O-])=O)=C1)C)C
Compound: 3-(4-chlorophenyl)-4-oxo-3,4-dihydrophthalazine-1-carboxylic acid
SMILES: ClC1=CC=C(N2N=C(C=3C(C2=O)=CC=CC3)C(O)=O)C=C1
Compound: ethyl 4-hydroxy-3-methylisoxazolo[5,4-b]pyridine-5-carboxylate
SMILES: O1N=C(C2=C1NC=C(C2=O)C(OCC)=O)C
Compound: 2-{1-[2-(2-fluoro-4-iodoanilino)-2-oxoethyl]cyclohexyl}acetic acid
SMILES: IC1=CC(F)=C(NC(=O)CC2(CCCCC2)CC(O)=O)C=C1
Compound: 4-{[5-(trifluoromethyl)-2-pyridyl]oxy}benzene-1-carbothioamide
SMILES: S=C(N)C1=CC=C(OC2=NC=C(C=C2)C(F)(F)F)C=C1
Compound: 2-morpholino-N-[5-(2-thienyl)-1,3,4-thiadiazol-2-yl]acetamide
SMILES: S1C(NC(=O)CN2CCOCC2)=NN=C1C=3SC=CC3
Compound: 2,3-dihydro-2-spiro[1-(benzyl)piperidin-4-yl]-1,3-benzothiazole
SMILES: S1C2(NC=3C1=CC=CC3)CCN(CC2)CC4=CC=CC=C4
Compound: 3-(methylsulfanyl)-5H-[1,2,4]triazino[5,6-b]indole
SMILES: S(C1=NC=2NC=3C(C2N=N1)=CC=CC3)C
Compound: 3,4-dichloro-N-[4-(2-methoxyethoxy)phenyl]benzamide
SMILES: ClC=1C=C(C(=O)NC2=CC=C(OCCOC)C=C2)C=CC1Cl
Compound: Prostaglandin F3a
SMILES: O[C@@H]1[C@@H]([C@H]([C@H](O)C1)C=C[C@@H](O)C/C=C/CC)C/C=C/CCCC(O)=O
Compound: 6-(2-furyl)-2-hydroxy-4-(2-thienyl)nicotinonitrile
SMILES: S1C(C=2C=C(NC(=O)C2C#N)C=3OC=CC3)=CC=C1
Compound: 3-(3-nitrophenyl)-2-phenylacrylic acid
SMILES: OC(=O)\C(\C1=CC=CC=C1)=C\C2=CC([N+]([O-])=O)=CC=C2
Compound: 3-(3,5-dimethyl-1H-pyrrol-2-yl)-2-(2-thienylcarbonyl)acrylonitrile
SMILES: S1C(C(=O)C(=CC=2NC(=CC2C)C)C#N)=CC=C1
Compound: 2-(3-methylbenzoyl)benzoic acid
SMILES: O=C(C=1C=C(C=CC1)C)C=2C(=CC=CC2)C(O)=O
Compound: 2-(2-carboxy-2-methylpropyl)-4,6-dimethylbenzoic acid
SMILES: OC(=O)C(CC=1C(=C(C=C(C1)C)C)C(O)=O)(C)C
Compound: N1-[4-(cyanomethyl)phenyl]-4-chlorobenzamide
SMILES: ClC1=CC=C(C(=O)NC2=CC=C(C=C2)CC#N)C=C1
Compound: N-(1H-indol-5-yl)-2-thiophenesulfonamide
SMILES: S(=O)(=O)(NC1=CC2=C(NC=C2)C=C1)C=3SC=CC3
Compound: 4-chloro-N-[4-(morpholinosulfonyl)phenyl]benzamide
SMILES: ClC1=CC=C(C(=O)NC2=CC=C(S(=O)(=O)N3CCOCC3)C=C2)C=C1
Compound: 2-(3,4-dimethoxyphenyl)-N-(4-morpholinophenyl)acetamide
SMILES: O1CCN(CC1)C2=CC=C(NC(=O)CC3=CC(OC)=C(OC)C=C3)C=C2
Compound: N'-[2-(3-methoxyphenyl)acetyl]-6-quinoxalinecarbohydrazide
SMILES: O(C=1C=C(CC(=O)NNC(=O)C2=CC3=NC=CN=C3C=C2)C=CC1)C
Compound: N1-(4-bromo-1H-pyrazol-5-yl)-2,2-dichloroacetamide
SMILES: BrC1=C(NC(=O)C(Cl)Cl)NN=C1
Compound: 2-(4-oxo-4H-chromen-3-yl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one
SMILES: S1C(CC(=O)NC=2C1=CC=CC2)C=3C(=O)C=4C(OC3)=CC=CC4
Compound: 2-(1-{2-[(3-furylmethyl)amino]-2-oxoethyl}cyclohexyl)acetic acid
SMILES: OC(=O)CC1(CCCCC1)CC(=O)NCC=2C=COC2
Compound: N1-morpholinocarbonyl-4-methylbenzene-1-sulfonamide
SMILES: S(=O)(=O)(NC(=O)N1CCOCC1)C2=CC=C(C=C2)C
Compound: N-{6-[(7-chloro-4-quinazolinyl)oxy]-3-pyridinyl}-4-methoxybenzamide
SMILES: ClC1=CC=2N=CN=C(OC3=NC=C(NC(=O)C4=CC=C(OC)C=C4)C=C3)C2C=C1
Compound: N1-{[5-(2,4-difluorophenyl)-2-furyl]methyl}benzene-1-sulfonamide
SMILES: S(=O)(=O)(NCC=1OC(C2=C(F)C=C(F)C=C2)=CC1)C3=CC=CC=C3
Compound: 5-[4-(tert-butyl)phenoxy]-6-nitroisoindoline-1,3-dione
SMILES: O(C1=CC=C(C(C)(C)C)C=C1)C=2C=C3C(=CC2[N+]([O-])=O)C(=O)NC3=O
Compound: 2-[(3-methylbenzo[b]thiophen-2-yl)carbonyl]benzoic acid
SMILES: S1C(=C(C=2C1=CC=CC2)C)C(=O)C=3C(=CC=CC3)C(O)=O
Compound: N1-[1-[(4-fluoroanilino)carbonyl]-2-(2-thienyl)vinyl]benzamide
SMILES: S1C(C=C(NC(=O)C2=CC=CC=C2)C(=O)NC3=CC=C(F)C=C3)=CC=C1
Compound: 2-{1-[2-(4-benzhydrylpiperazino)-2-oxoethyl]cyclopentyl}acetic acid
SMILES: O=C(N1CCN(CC1)C(C2=CC=CC=C2)C3=CC=CC=C3)CC4(CCCC4)CC(O)=O
Compound: 2-{[(cyanoimino)(methylthio)methyl]amino}propane
SMILES: S(/C(=N\C(C)C)/NC#N)C
Compound: 3,4-dihydro-2H,6H-[1,3]thiazino[2,3-b]quinazolin-6-one
SMILES: S1CCCN2C1=NC=3C(C2=O)=CC=CC3
Compound: LPE O-16:1
SMILES: P(OCC(O)COCCCCCCCC/C=C\CCCCCC)(OCCN)(O)=O
Compound: 7-amino-9-(4-chlorophenyl)-6-oxo-6H-benzo[c]chromene-8-carbonitrile
SMILES: ClC1=CC=C(C=2C=C3C(=C(N)C2C#N)C(OC=4C3=CC=CC4)=O)C=C1
Compound: 4-phenylbenzo[4,5]imidazo[1,2-a]pyrimidin-2-amine
SMILES: N12C=3C(N=C1N=C(N)C=C2C4=CC=CC=C4)=CC=CC3
Compound: N,6-diphenylthieno[2,3-d]pyrimidin-4-amine
SMILES: S1C(=CC=2C1=NC=NC2NC3=CC=CC=C3)C4=CC=CC=C4
Compound: Cannabichromevarin
SMILES: O1C(CCC=C(C)C)(C=CC=2C1=CC(CCC)=CC2O)C
Compound: 15-Deoxy-D12,14-prostaglandin D2
SMILES: O[C@@H]1C(\C(\C(=O)C1)=C/C=C/CCCCC)C/C=C/CCCC(O)=O
Compound: LPG 19:1
SMILES: P(OCC(O)COC(=O)CCCCCCC/C=C\CCCCCCCCC)(OCC(O)CO)(O)=O
Compound: ethyl 2-nitro-3-(4-nitrophenyl)acrylate
SMILES: O(C(=O)C([N+]([O-])=O)=CC1=CC=C([N+]([O-])=O)C=C1)CC
Compound: Glycodeoxycholic Acid (hydrate)
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](CC3)(C[C@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCC(=O)NCC(O)=O)C)[H])[H])C.O
Compound: N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}benzamide
SMILES: S1C(=NC(CNC(=O)C2=CC=CC=C2)=C1)C=3SC=CC3
Compound: PE 17:1_18:1
SMILES: P(OCC(OC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCC)(OCCN)(O)=O
Compound: HexCer 16:3;2O/16:2;O
SMILES: O1C(C(O)C(O)C(O)C1OCC(NC(=O)C(O)C/C=C\C/C=C\CCCCCCCC)C(O)/C=C/CC/C=C/CC/C=C/CCC)CO
Compound: PC O-16:0_18:1
SMILES: P(OCC[N+](C)(C)C)(OCC(OC(=O)CCCCCCC/C=C\CCCCCCCC)COCCCCCCCCCCCCCCCC)([O-])=O
Compound: 6,7-bis(2-methoxyethoxy)quinazolin-4(3H)-one
SMILES: O(C1=C(OCCOC)C=C2N=CNC(=O)C2=C1)CCOC
Compound: 3-[(Z)-(5-nitro-1H-indol-3-yl)methylidene]-1H-indol-2-one
SMILES: O=C\1NC=2C(/C1=C/C=3C4=C(NC3)C=CC([N+]([O-])=O)=C4)=CC=CC2
Compound: ethyl 2-cyano-3-[2-(methylthio)anilino]acrylate
SMILES: S(C=1C(NC=C(C(OCC)=O)C#N)=CC=CC1)C
Compound: 5-(4-chlorophenyl)-3-methylisoxazole-4-carbohydrazide
SMILES: ClC1=CC=C(C=2ON=C(C2C(=O)NN)C)C=C1
Compound: 5,5-dimethyl-2-[(trifluoromethyl)sulfanyl]-1,3-cyclohexanedione
SMILES: S(C1C(=O)CC(CC1=O)(C)C)C(F)(F)F
Compound: PE 14:0_16:0
SMILES: P(OCC(OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC)(OCCN)(O)=O
Compound: SHexCer 40:0;3O
SMILES: S(OC1C(O)C(OC(OCC(NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)C(O)CCCCC)C1O)CO)(O)(=O)=O
Compound: 4-(acetylamino)phenyl 3-chlorobenzoate
SMILES: ClC=1C=C(C(OC2=CC=C(NC(=O)C)C=C2)=O)C=CC1
Compound: LPE O-18:2
SMILES: P(OCC(O)COCCCCCCCC/C=C\C/C=C\CCCCC)(OCCN)(O)=O
Compound: diethyl 1-(2,3,4,5,6-pentamethylphenyl)hydrazine-1,2-dicarboxylate
SMILES: O(C(=O)N(NC(OCC)=O)C1=C(C(=C(C(=C1C)C)C)C)C)CC
Compound: 1-(4-chlorophenyl)-3-hydroxy-1,2-dihydroquinoxalin-2-one
SMILES: ClC1=CC=C(N2C=3C(NC(=O)C2=O)=CC=CC3)C=C1
Compound: 6-(2,4-dichlorophenyl)-1-methyl-7,8-dihydroimidazo[1,5-a]pyrazin-8-one
SMILES: ClC1=C(C=2NC(=O)C=3N(C2)C=NC3C)C=CC(Cl)=C1
Compound: 2-{2-[2,5-di(methoxycarbonyl)anilino]-2-oxoethoxy}acetic acid
SMILES: O(CC(=O)NC1=C(C=CC(=C1)C(OC)=O)C(OC)=O)CC(O)=O
Compound: SHexCer 41:2;2O
SMILES: S(OC1C(O)C(OC(OCC(NC(=O)CCCCCCCCCC/C=C\CCCCCCCCCCCCCC)C(O)/C=C/CCCCCCCCC)C1O)CO)(O)(=O)=O
Compound: MGDG O-24:4_16:0
SMILES: O1C(C(O)C(O)C(O)C1OCC(OC(=O)CCCCCCCCCCCCCCC)COCCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)CO
Compound: Robenidine
SMILES: ClC1=CC=C(C=C1)\C=N\N\C(=N\N=C\C2=CC=C(Cl)C=C2)\N
Compound: 7-Hydroxy-3,4-dihydrocarbostyril
SMILES: O=C1NC2=C(CC1)C=CC(O)=C2
Compound: PE 16:0_17:1
SMILES: P(OCC(OC(=O)CCCCCCC/C=C\CCCCCCC)COC(=O)CCCCCCCCCCCCCCC)(OCCN)(O)=O
Compound: PE 16:0_16:1
SMILES: P(OCC(OC(=O)CCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCCCCCCCCCC)(OCCN)(O)=O
Compound: Ethyl chrysanthemumate
SMILES: O(C(=O)C1C(C1C=C(C)C)(C)C)CC
Compound: Sodium Dehydrocholate
SMILES: [Na+].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-])=O)C)[H])[H])C
Compound: L-Threonic acid Calcium Salt
SMILES: [Ca+2].O[C@H]([C@@H](O)C([O-])=O)CO.O[C@H]([C@@H](O)C([O-])=O)CO
Compound: 1-methyl-N-(3-methyl-5-cinnolinyl)-1H-imidazole-4-sulfonamide
SMILES: S(=O)(=O)(NC=1C2=C(N=NC(=C2)C)C=CC1)C=3N=CN(C3)C
Compound: (+/-)5-iPF2alpha-VI
SMILES: O[C@H]1[C@@H]([C@@H]([C@@H](O)C1)/C=C/C(O)CCCC(O)=O)C/C=C\CCCCC
Compound: Quercetin-3-beta-D-glucoside
SMILES: O1[C@@H]([C@@H](O)C(O)C(O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)CO
Compound: 7alpha,12alpha-dihydroxy-5beta-cholestan-3-one
SMILES: [H][C@]12C[C@@H](O)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCCC(C)C)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CCC(=O)C2
Compound: KRIBB11
SMILES: CNC1=NC(NC2=CC=C3NN=CC3=C2)=C(C=C1)[N+]([O-])=O
Compound: alpha-D-galactosyl-D-galactosyl-D-glucosylsphingosine
SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O)O)OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)[NH3+]
Compound: Epinephrine bitartrate
SMILES: O[C@H](C1=CC(O)=C(O)C=C1)CNC.O[C@H]([C@@H](O)C(O)=O)C(O)=O
Compound: 3-(trimethylsilyl)propane-1-sulfonate
SMILES: C[Si](C)(C)CCCS([O-])(=O)=O
Compound: (2S,3S)-3-(phosphonomethyl)malate(3-)
SMILES: [C@H]([C@](CP(=O)(O)[O-])(C([O-])=O)[H])(C([O-])=O)O
Compound: 2-oxo-4-phosphonobutanoate(2-)
SMILES: C(CCP(=O)(O)[O-])(C([O-])=O)=O
Compound: (2,6-dimethylpiperidino)(3,4,5-trimethoxyphenyl)methanone
SMILES: O=C(N1C(CCCC1C)C)C2=CC(OC)=C(OC)C(OC)=C2
Compound: 1-(2,6-difluorobenzyl)piperidine hydrochloride
SMILES: Cl.FC1=C(CN2CCCCC2)C(F)=CC=C1
Compound: 1-(4-methyl-2-pyridyl)pyrrolidine-2,5-dione
SMILES: O=C1N(C(=O)CC1)C2=NC=CC(=C2)C
Compound: 2-(4-chlorophenyl)-5-(4-phenylbuta-1,3-dienyl)-2H-1,2,3,4-tetraazole
SMILES: ClC1=CC=C(N2N=C(N=N2)C=CC=CC3=CC=CC=C3)C=C1
Compound: 2-[(3S)-1-(1-Methyl-4-piperidinyl)-3-pyrrolidinyl]-1H-benzimidazole
SMILES: N1(C2CCN(CC2)C)C[C@](CC1)(C=3NC=4C(N3)=CC=CC4)[H]
Compound: 2-[3-(trifluoromethyl)-1H-pyrazol-1-yl]-4H-chromen-4-one
SMILES: FC(F)(F)C1=NN(C=2OC=3C(C(=O)C2)=CC=CC3)C=C1
Compound: 2-[4-(tert-butyl)phenyl]-5-methylperhydroisoindole-1,3-dione
SMILES: O=C1N(C(=O)C2C1CC(CC2)C)C3=CC=C(C(C)(C)C)C=C3
Compound: 4-(4-methoxyphenyl)-6-pyridin-4-yl-1,3,5-triazin-2(3H)-one
SMILES: O(C1=CC=C(C=2NC(=NC(=O)N2)C3=CC=NC=C3)C=C1)C
Compound: 4-(anilinomethylidene)-3-methyl-4,5-dihydroisoxazol-5-one
SMILES: O1N=C(C(=CNC2=CC=CC=C2)C1=O)C
Compound: 4-hydroxy-1-phenyl-1,2-dihydroquinolin-2-one
SMILES: OC=1C=2C(N(C3=CC=CC=C3)C(=O)C1)=CC=CC2
Compound: 4-Methylbenzotriazole
SMILES: N=1NN=C2C1C(=CC=C2)C
Compound: 5-(4-benzylpiperazino)-2,4(1H,3H)-pyrimidinedione
SMILES: O=C1NC(=O)NC=C1N2CCN(CC2)CC3=CC=CC=C3
Compound: 6-(trifluoromethoxy)quinolin-4-ol
SMILES: FC(F)(F)OC1=CC2=C(NC=CC2=O)C=C1
Compound: Dimethyl 2-(3-nitro-2-pyridyl)malonate
SMILES: O(C(=O)C(C=1N=CC=CC1[N+]([O-])=O)C(OC)=O)C
Compound: DNH
SMILES: N[C@H]1[C@H](N)CCCC1
Compound: Dodecyl [(tetrahydrofuran-2-ylmethyl)amino]methanedithioate
SMILES: S(CCCCCCCCCCCC)C(=S)NCC1OCCC1
Compound: Ethyl 2-cyano-3-(tetrahydro-3-thiophenylamino)acrylate
SMILES: S1CC(NC=C(C(OCC)=O)C#N)CC1
Compound: Ethyl 3-oxo-5,6-diphenyl-2,3-dihydropyridazine-4-carboxylate
SMILES: O(C(=O)C1=C(C(=NNC1=O)C2=CC=CC=C2)C3=CC=CC=C3)CC
Compound: GNH
SMILES: P(OC[C@H]1O[C@@H](N2C=3N=C(NC(=O)C3N=C2)N)[C@H](O)[C@@H]1O)(OP(O)(=O)N)(O)=O
Compound: HPK
SMILES: O=C(C1=CC=CC=C1)C/C=C/C(=O)C(O)=O
Compound: N-(2-morpholinophenyl)-2,1,3-benzoxadiazole-4-sulfonamide
SMILES: S(=O)(=O)(NC=1C(N2CCOCC2)=CC=CC1)C=3C4=NON=C4C=CC3
Compound: N1-(3,4-dimethoxyphenethyl)-4-methylbenzene-1-sulfonamide
SMILES: S(=O)(=O)(NCCC1=CC(OC)=C(OC)C=C1)C2=CC=C(C=C2)C
Compound: N2-tetrahydrofuran-2-ylmethyl-4-(4-fluorophenyl)-1,3-thiazol-2-amine
SMILES: S1C(NCC2OCCC2)=NC(C3=CC=C(F)C=C3)=C1
Compound: N-cyclohexyl-1-methyl-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carboxamide
SMILES: O=C(NC1CCCCC1)C2=C(N(N=C2)C)N3C=CC=C3
Compound: O1-[4-(tert-butyl)benzoyl]-2-(tert-butylsulfonyl)ethanehydroximamide
SMILES: S(=O)(=O)(C(C)(C)C)CC(N)=NOC(=O)C1=CC=C(C(C)(C)C)C=C1
Compound: PC(9:0/9:0)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCCC)COC(=O)CCCCCCCC)([O-])=O
Compound: (-)-Syringaresnol-4-O-beta-D-apiofuranosyl-(1->2)-beta-D-glucopyranoside
SMILES: O1[C@H]([C@]2([C@]([C@@H](OC2)C3=CC(OC)=C(O)C(OC)=C3)(C1)[H])[H])C4=CC(OC)=C(OC5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O[C@@H]6OC[C@@](O)([C@H]6O)CO)CO)C(OC)=C4
Compound: (20R)-Ginsenoside Rh1
SMILES: O([C@@H]1[C@@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@](O)(CCC=C(C)C)C)[H])([C@H](O)C3)[H])C)(C1)C)[H])(CC[C@H](O)C2(C)C)C)[H])[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO
Compound: (2R,3S)-3-Phenylisoserine hydrochloride
SMILES: Cl.O[C@H]([C@@H](N)C1=CC=CC=C1)C(O)=O
Compound: 1-O-Acetylbritannilactone
SMILES: O1[C@]2([C@]([C@H](O)C(=C(C2)C)[C@H](CCCOC(=O)C)C)(C(C1=O)=C)[H])[H]
Compound: 3',6-Disinapoyl sucrose
SMILES: O1[C@@](O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)COC(=O)/C=C/C3=CC(OC)=C(O)C(OC)=C3)([C@@H](OC(=O)/C=C/C4=CC(OC)=C(O)C(OC)=C4)[C@H](O)[C@H]1CO)CO
Compound: 3-Furfuryl 2-pyrrolecarboxylate
SMILES: O(CC=1C=COC1)C(=O)C=2NC=CC2
Compound: 5,7,3'-Trihydroxy-6,4',5'-trimethoxyflavone
SMILES: O1C2=C(C(=O)C=C1C=3C=C(OC)C(OC)=C(O)C3)C(O)=C(OC)C(O)=C2
Compound: 5-Ethoxy-10-Gingerol
SMILES: O(C(CCCCCCCCC)CC(=O)CCC1=CC(OC)=C(O)C=C1)CC
Compound: 5-O-Methylvisammioside
SMILES: O(C([C@]1(OC2=C(C1)C(OC)=C3C(OC(=CC3=O)C)=C2)[H])(C)C)[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO
Compound: 6-Demethoxytangeretin
SMILES: O1C2=C(C(OC)=CC(OC)=C2OC)C(=O)C=C1C3=CC=C(OC)C=C3
Compound: 7-O-Ethylmorroniside
SMILES: O1[C@H]([C@@]2([C@](C[C@@H]1OCC)(C(=CO[C@H]2O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO)C(OC)=O)[H])[H])C
Compound: 8-O-Acetylharpagide
SMILES: O([C@@]1([C@@]2([C@](O)([C@H](O)C1)C=CO[C@H]2O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO)[H])C)C(=O)C
Compound: 9-Methoxycamptothecin
SMILES: O1CC2=C([C@@](O)(CC)C1=O)C=C3N(CC=4C3=NC5=C(C4)C(OC)=CC=C5)C2=O
Compound: Ajugol
SMILES: O([C@@H]1OC=C[C@@]2([C@]1([C@@](O)(C[C@H]2O)C)[H])[H])[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO
Compound: Alisol C 23-acetate
SMILES: O[C@@H]1[C@@]2([C@@]([C@@]3(C(C1)=C(C(=O)C3)[C@@H](C[C@H](OC(=O)C)[C@]4(OC4(C)C)[H])C)C)(CC[C@@]5([C@@]2(CCC(=O)C5(C)C)C)[H])C)[H]
Compound: Alpha-Boswellic acid
SMILES: O[C@H]1[C@]([C@]2([C@@]([C@@]3([C@]([C@]4(C([C@]5([C@@](CC4)(CCC(C5)(C)C)C)[H])=CC3)C)(CC2)C)[H])(CC1)C)[H])(C)C(O)=O
Compound: Anemoside B4
SMILES: O([C@@H]1[C@]([C@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@]5([C@@](CC4)(CC[C@H]5C(C)=C)C(O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO[C@@H]7O[C@@H]([C@@H](O[C@@H]8O[C@H]([C@H](O)[C@@H](O)[C@H]8O)C)[C@H](O)[C@H]7O)CO)=O)[H])(CC3)[H])C)(CC2)C)[H])(CC1)C)[H])(CO)C)[C@@H]9OC[C@H](O)[C@H](O)[C@H]9O[C@@H]%10O[C@H]([C@H](O)[C@@H](O)[C@H]%10O)C
Compound: Blinin
SMILES: O(C[C@]12[C@@]([C@]([C@@H](CC1)C)(CCC=3COC(=O)C3)C)(C[C@H](O)C=C2CO)[H])C(=O)C
Compound: Brevifolincarboxylic acid
SMILES: O1C2=C(C(CC2=O)C(O)=O)C=3C(C1=O)=CC(O)=C(O)C3O
Compound: Bullatine G
SMILES: O[C@@H]1[C@]23[C@@]4(N(C[C@@]([C@]2(C[C@@]4([C@]56[C@]3(CC(=O)[C@](C5)(C([C@H]6O)=C)[H])[H])[H])[H])(CC1)C)CC)[H]
Compound: Caesappanin C
SMILES: OC1(CC=2C(C3=C(CC(O)(CC=4C(C5=C(C1)C=C(O)C=C5)=CC(O)=C(O)C4)CO)C=C(O)C=C3)=CC(O)=C(O)C2)CO
Compound: Caudatin
SMILES: O[C@]12[C@]([C@H](OC(=O)/C=C(/C(C)C)\C)C[C@]3([C@@]1(O)CC=C4[C@@]3(CC[C@H](O)C4)C)[H])([C@](O)(CC2)C(=O)C)C
Compound: Coptisine chloride
SMILES: [Cl-].O1C=2C=C3C4=[N+](CCC3=CC2OC1)C=C5C(=C4)C=CC=6OCOC56
Compound: Corynoxeine
SMILES: O=C1NC=2C([C@@]31[C@]4(N(CC3)C[C@@H]([C@H](C4)/C(/C(OC)=O)=C\OC)C=C)[H])=CC=CC2
Compound: Cratoxylone
SMILES: OC(CCC1=C(O)C2=C(OC3=C(C2=O)C(CC=C(C)C)=C(OC)C(O)=C3)C=C1O)(C)C
Compound: Crebanine
SMILES: O1C=2C3=C4[C@](N(CCC4=CC2OC1)C)(CC5=C3C=CC(OC)=C5OC)[H]
Compound: Deacetyltaxol
SMILES: O1[C@]2([C@](OC(=O)C)([C@@]3([C@@]([C@@H](O)C2)(C(=O)[C@H](O)C=4C([C@](O)([C@H]3OC(=O)C5=CC=CC=C5)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C6=CC=CC=C6)C7=CC=CC=C7)C4C)(C)C)C)[H])C1)[H]
Compound: Demethylcoclaurine hydrochloride
SMILES: Cl.OC=1C=C2C(NCCC2=CC1O)CC3=CC=C(O)C=C3
Compound: Dihydrocucurbitacin F
SMILES: O[C@H]1[C@@]([C@@]2([C@]([C@]3([C@]([C@]4(C(=CC3)C([C@H](O)[C@@H](O)C4)(C)C)[H])(C(=O)C2)C)[H])(C1)C)C)([C@](O)(C)C(=O)CCC(O)(C)C)[H]
Compound: Dihydrolycorine
SMILES: O[C@H]1[C@@]2([C@@]3(N(CC[C@@]3(C[C@@H]1O)[H])CC=4C2=CC=5OCOC5C4)[H])[H]
Compound: D-Tetrahydropalmatine
SMILES: O(C=1C=2CN3[C@](CC2C=CC1OC)(C=4C(CC3)=CC(OC)=C(OC)C4)[H])C
Compound: Edpetiline
SMILES: O[C@]1([C@@]2([C@]([C@]3([C@]([C@]4([C@@]([C@@]5([C@@](C(=O)C4)(C[C@@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO)CC5)[H])C)(C3)[H])[H])(CC2)[H])[H])(CN7[C@]1(CC[C@@H](C7)C)[H])[H])[H])C
Compound: EGCG Octaacetate
SMILES: O1[C@@H]([C@H](OC(=O)C2=CC(OC(=O)C)=C(OC(=O)C)C(OC(=O)C)=C2)CC3=C1C=C(OC(=O)C)C=C3OC(=O)C)C4=CC(OC(=O)C)=C(OC(=O)C)C(OC(=O)C)=C4
Compound: Ethyl 4-methoxycinnamate
SMILES: O(C1=CC=C(C=C1)/C=C/C(OCC)=O)C
Compound: Eupalinolide A
SMILES: O1C2C(C(OC(=O)C(C)=CCO)CC(=CCC(OC(=O)C)C(=C2)C)COC(=O)C)C(C1=O)=C
Compound: Flemiphilippinin A
SMILES: O1C(C(C(C)(C)C=C)=CC=2C1=C(C=3OC=C(C(=O)C3C2O)C4=CC(O)=C(O)C=C4)CC=C(C)C)(C)C
Compound: Forsythoside E
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OCCC2=CC(O)=C(O)C=C2)CO[C@@H]3O[C@H]([C@H](O)[C@@H](O)[C@H]3O)C
Compound: Fraxinol
SMILES: O1C=2C(=C(OC)C(O)=C(OC)C2)C=CC1=O
Compound: Ginkgolic Acid C17-1
SMILES: OC=1C(=C(CCCCCCCCC/C=C\CCCCCC)C=CC1)C(O)=O
Compound: Glomeratose A
SMILES: O1[C@@](O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)([C@@H](OC(=O)/C=C/C3=CC(OC)=C(OC)C(OC)=C3)[C@H](O)[C@H]1CO)CO
Compound: Gomisin J
SMILES: O(C1=C2C(C[C@H]([C@H](CC=3C2=C(OC)C(OC)=C(O)C3)C)C)=CC(O)=C1OC)C
Compound: Harmine HCl
SMILES: Cl.O(C1=CC=2NC3=C(C2C=C1)C=CN=C3C)C
Compound: Harpagide
SMILES: O[C@@]12C([C@@](O)(C[C@H]1O)C)[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO)OC=C2
Compound: Heteroclitin D
SMILES: O1C[C@@]23C=4C([C@H](OC(=O)/C(/C)=C\C)[C@@H]([C@@H](CC2=CC(OC)=C(OC)C3=O)C)C)=CC=5OCOC5C14
Compound: Ingenol-3,4-5,20-diacetonide
SMILES: O1C23C4(C(CC5C(C5(C)C)C(C4=O)C=C6C2OC(OC6)(C)C)C)C=C(C3OC1(C)C)C
Compound: Isomucronulatol 7-O-glucoside
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=3OCC(CC3C=C2)C4=C(O)C(OC)=C(OC)C=C4)CO
Compound: Kanzonol C
SMILES: OC=1C(CC=C(C)C)=C(O)C=CC1C(=O)\C=C\C2=CC(CC=C(C)C)=C(O)C=C2
Compound: L(+)-Leucinol
SMILES: OC[C@@H](N)CC(C)C
Compound: Laetanine
SMILES: O(C=1C2=C3[C@@](NCCC3=CC1O)(CC=4C2=CC(O)=C(OC)C4)[H])C
Compound: Ligustrazine HCl
SMILES: Cl.N1=C(C(=NC(=C1C)C)C)C
Compound: Lobetyolin
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC(C(O)C#CC#C/C=C/C)/C=C/CCCO)CO
Compound: Loureirin B
SMILES: O(C1=C(CCC(=O)C2=CC=C(O)C=C2)C(OC)=CC(OC)=C1)C
Compound: Macranthoidin B
SMILES: O([C@@H]1[C@]([C@]2([C@@]([C@@]3([C@]([C@]4(C([C@]5([C@@](CC4)(CCC(C5)(C)C)C(O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)CO)=O)[H])=CC3)C)(CC2)C)[H])(CC1)C)[H])(CO)C)[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]9O[C@H]([C@H](O)[C@@H](O[C@@H]%10O[C@@H]([C@@H](O[C@@H]%11O[C@@H]([C@@H](O)[C@H](O)[C@H]%11O)CO)[C@H](O)[C@H]%10O)CO)[C@H]9O)C
Compound: Melittoside
SMILES: O([C@]12[C@]([C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO)OC=C1)(C(=C[C@H]2O)CO)[H])[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO
Compound: Myrislignan
SMILES: O([C@H]([C@H](O)C1=CC(OC)=C(O)C=C1)C)C2=C(OC)C=C(C=C2OC)CC=C
Compound: Neoandrographolide
SMILES: O(C[C@]1([C@@]2([C@]([C@@H](C(CC2)=C)CCC3=CCOC3=O)(CCC1)C)[H])C)[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO
Compound: Neomangiferin
SMILES: O1[C@]([C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)(C2=C(O)C3=C(OC=4C(C3=O)=CC(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)=C(O)C4)C=C2O)[H]
Compound: Neoruscogenin
SMILES: O1[C@@]2([C@@]([C@@]3([C@]([C@]4([C@](CC3)([C@@]5(C(=CC4)C[C@@H](O)C[C@H]5O)C)[H])[H])(C2)[H])C)([C@@H]([C@]16OCC(CC6)=C)C)[H])[H]
Compound: Ochnaflavone 4'-methyl ether
SMILES: O1C(C2=CC(OC3=CC=C(C=4OC=5C(C(=O)C4)=C(O)C=C(O)C5)C=C3)=C(OC)C=C2)=CC(=O)C=6C1=CC(O)=CC6O
Compound: Ouabain octahydrate
SMILES: O[C@@]12[C@]3([C@@]([C@@]4([C@](O)(CC3)C[C@@H](O[C@@H]5O[C@H]([C@H](O)[C@@H](O)[C@H]5O)C)C[C@H]4O)CO)([C@H](O)C[C@@]1([C@H](CC2)C=6COC(=O)C6)C)[H])[H].O.O.O.O.O.O.O.O
Compound: Pedunculoside
SMILES: O[C@@H]1[C@]([C@]2([C@@]([C@@]3([C@]([C@]4(C([C@]5([C@@](CC4)(CC[C@H]([C@]5(O)C)C)C(O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO)=O)[H])=CC3)C)(CC2)C)[H])(CC1)C)[H])(CO)C
Compound: Periplocymarin
SMILES: O[C@@]12[C@]3([C@@]([C@@]4([C@](O)(CC3)C[C@@H](O[C@@H]5O[C@@H]([C@@H](O)[C@@H](OC)C5)C)CC4)C)(CC[C@@]1([C@H](CC2)C=6COC(=O)C6)C)[H])[H]
Compound: Peucedanol
SMILES: OC(C(O)CC=1C=C2C(OC(=O)C=C2)=CC1O)(C)C
Compound: Phytolaccagenin
SMILES: O[C@@H]1[C@]([C@]2([C@@]([C@@]3([C@]([C@]4(C([C@]5([C@@](CC4)(CC[C@](C5)(C)C(OC)=O)C(O)=O)[H])=CC3)C)(CC2)C)[H])(C[C@@H]1O)C)[H])(CO)C
Compound: Pinoresinol diglucoside
SMILES: O1[C@@H]([C@@]2([C@@]([C@H](OC2)C3=CC(OC)=C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)C=C3)(C1)[H])[H])C5=CC(OC)=C(O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO)C=C5
Compound: Polyphyllin VI
SMILES: O1[C@@]2([C@@](O)([C@@]3([C@]([C@]4([C@](CC3)([C@@]5(C(=CC4)C[C@@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O[C@@H]7O[C@H]([C@H](O)[C@@H](O)[C@H]7O)C)CO)CC5)C)[H])[H])(C2)[H])C)[C@@H]([C@]18OC[C@@H](CC8)C)C)[H]
Compound: Potassium 7-hydroxy-1-naphthalenesulfonate
SMILES: [K+].S([O-])(=O)(=O)C=1C2=C(C=CC1)C=CC(O)=C2
Compound: Praeruptorin A
SMILES: O1C([C@@H](OC(=O)/C(/C)=C\C)[C@@H](OC(=O)C)C2=C1C=CC3=C2OC(=O)C=C3)(C)C
Compound: Quercetin-3-O-beta-D-glucose-7-O-beta-D-gentiobioside
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=C3OC(=C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)C(=O)C3=C(O)C2)C5=CC(O)=C(O)C=C5)CO[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO
Compound: Raddeanin A
SMILES: O([C@@H]1C([C@]2([C@@]([C@@]3([C@]([C@]4(C([C@]5([C@@](CC4)(CCC(C5)(C)C)C(O)=O)[H])=CC3)C)(CC2)C)[H])(CC1)C)[H])(C)C)[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O[C@@H]8O[C@H]([C@H](O)[C@@H](O)[C@H]8O)C)CO
Compound: Rehmannioside D
SMILES: O([C@]12[C@]([C@@H](OC=C1)O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO)(C(=C[C@H]2O)CO)[H])[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)CO
Compound: Sarracenin
SMILES: O1C(C2C3CC1OC2OC=C3C(OC)=O)C
Compound: Schizandrin A
SMILES: O(C1=C2C(C[C@@H]([C@@H](CC=3C2=C(OC)C(OC)=C(OC)C3)C)C)=CC(OC)=C1OC)C
Compound: Siamenoside I
SMILES: O[C@H]1[C@@]2([C@]([C@]3([C@@]([C@](CC3)([C@@H](CC[C@@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)CO[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO)C(O)(C)C)C)[H])(C1)C)C)(CC=C7[C@]2(CC[C@H](O[C@@H]8O[C@@H]([C@@H](O)[C@H](O)[C@H]8O)CO)C7(C)C)[H])[H])C
Compound: Sodium danshensu
SMILES: [Na+].OC(CC1=CC(O)=C(O)C=C1)C([O-])=O
Compound: Sophocarpine
SMILES: O=C1N2[C@@]([C@@]3([C@]4(N(CCC3)CCC[C@]4(C2)[H])[H])[H])(CC=C1)[H]
Compound: Tenuifolin
SMILES: O([C@@H]1[C@@]([C@]2([C@@]([C@@]3([C@]([C@]4(C([C@]5([C@@](CC4)(CCC(C5)(C)C)C(O)=O)[H])=CC3)CO)(CC2)C)[H])(C[C@@H]1O)C)[H])(C)C(O)=O)[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO
Compound: Tenuifoliside A
SMILES: O1[C@@](O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)COC(=O)C3=CC=C(O)C=C3)([C@@H](OC(=O)/C=C/C4=CC(OC)=C(OC)C(OC)=C4)[C@H](O)[C@H]1CO)CO
Compound: Terrestrosin D
SMILES: O1[C@@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@@]5([C@@](CC4)(C[C@@H](O[C@@H]6O[C@@H]([C@H](O[C@@H]7O[C@@H]([C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]9O[C@@H]([C@H](O)[C@H](O)[C@H]9O)CO)CO)[C@H](O)[C@H]6O)CO)CC5)[H])C)(CC3=O)[H])[H])(C2)[H])C)([C@@H]([C@]1%10OC[C@@H](CC%10)C)C)[H])[H]
Compound: Toddalolactone
SMILES: OC([C@H](O)CC=1C(OC)=C2C(OC(=O)C=C2)=CC1OC)(C)C
Compound: Tubuloside A
SMILES: O([C@H]1[C@H](OC(=O)/C=C/C2=CC(O)=C(O)C=C2)[C@H](O[C@@H](OCCC3=CC(O)=C(O)C=C3)[C@@H]1OC(=O)C)CO[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)[C@@H]5O[C@H]([C@H](O)[C@@H](O)[C@H]5O)C
Compound: (-)-(2S)-6-Methoxy-[2'',3'':7,8]-furanoflavanone
SMILES: O1[C@@H](CC(=O)C=2C1=C3C(OC=C3)=C(OC)C2)C4=CC=CC=C4
Compound: (-)-1,10-Epoxy-guaia-11-ene
SMILES: O1C23C1(CCC(CC2C(CC3)C)C(C)=C)C
Compound: (-)-12beta-Hydroxylsophocarpine
SMILES: O[C@H]1[C@]2(N(C[C@@]3([C@@]4(N(CCC[C@@]42[H])CCC3)[H])[H])C(=O)C=C1)[H]
Compound: (-)-2beta-Hydroperoxykolavelool
SMILES: O(O)[C@H]1C[C@@]2([C@]([C@@H](CC[C@]2(C(=C1)C)C)C)(CC[C@](O)(C)C=C)C)[H]
Compound: (-)-2beta-Hydroxykolavelool
SMILES: O[C@H]1C[C@@]2([C@]([C@@H](CC[C@]2(C(=C1)C)C)C)(CC[C@](O)(C)C=C)C)[H]
Compound: (-)-3,4-Di-epi-3,7-trifara-9,14-diene
SMILES: [C@]12(C(CC[C@@]([C@](CC1)(C)C=C)(C2=C)[H])C)C
Compound: (-)-Eudesm-3-ene-6alpha-acetoxy-7alpha-ol
SMILES: O([C@@H]1C2[C@@](CC[C@@]1(O)C(C)C)(CCC=C2C)C)C(=O)C
Compound: (-)-Isochaminic acid
SMILES: OC(=O)C1=C[C@@]2(C([C@@]2(CC1)[H])(C)C)[H]
Compound: (-)-Methyl selina-3,11-dien-14-oate
SMILES: O(C(=O)C=1C2C(CCC(C2)C(C)=C)(CCC1)C)C
Compound: (-)-2,3-Dihydro-2-(1-methylethenyl)-5-benzofurancarboxylic acid methyl ester
SMILES: O1C(CC2=C1C=CC(=C2)C(OC)=O)C(C)=C
Compound: (+)-1,5-Epoxy-nor-ketoguaia-11-ene
SMILES: O1C23C1(CCC2C)C(=O)CCC(C3)C(C)=C
Compound: (+)-2-N-Methylfangchinoline
SMILES: O1C2=C3[C@@]([N+](CCC3=CC(OC)=C2O)(C)C)(CC4=CC(OC5=CC=C(CC6N(CCC=7C6=CC1=C(OC)C7)C)C=C5)=C(OC)C=C4)[H]
Compound: (+)-2-N-Methyltetrandrine
SMILES: O1C2=C3[C@@]([N+](CCC3=CC(OC)=C2OC)(C)C)(CC4=CC(OC5=CC=C(CC6N(CCC=7C6=CC1=C(OC)C7)C)C=C5)=C(OC)C=C4)[H]
Compound: (+)-Karanone
SMILES: O=C1[C@H](C[C@@]2([C@H](CC=CC2=C1)C)C)C(C)=C
Compound: bis(hydroxymethyl)nitramine
SMILES: OCN(CO)[N+]([O-])=O
Compound: (+/-)-Car-3-ene-2,5-dione
SMILES: O=C1C2C(C2C(=O)C=C1C)(C)C
Compound: (22Z,24S)-Cerevisterol
SMILES: O[C@]12[C@@]([C@@]3(C([C@]4([C@@]([C@](CC4)([C@H](C)/C=C\[C@H](C(C)C)C)[H])(CC3)C)[H])=C[C@H]1O)[H])(CC[C@H](O)C2)C
Compound: (2E,4E,8Z,11E)-2'-Hydroxy-N-isobutyl-2,4,8,11-tetradecatetraenamide
SMILES: OC(NC(=O)/C=C/C=C/CC/C=C\C/C=C/CC)C(C)C
Compound: (3E,7E)-2alpha,10beta-Diacetoxy-5alpha,13alpha,20-trihydroxy-3,8-secotaxa-3,7,11-trien-9-one
SMILES: O([C@@H]1[C@]2(C(C(=C([C@@H](O)C2)C)[C@@H](OC(=O)C)C(=O)C(=CC[C@H](O)C(=C1)CO)C)(C)C)[H])C(=O)C
Compound: (4S,5R) Ephedroxane
SMILES: O1C(C(N(C1=O)C)C)C2=CC=CC=C2
Compound: (E)-3-(3'-Methyl-2'-butenylidene)-2-indolinone
SMILES: O=C\1NC=2C(/C1=C\C=C(C)C)=CC=CC2
Compound: (Z)-5-Hydroxy-3-butylidene-phthalide
SMILES: O1/C(/C2=C(C1=O)C=CC(O)=C2)=C\CCC
Compound: 1(7),8(10)-p-Menthadien-9-ol
SMILES: OCC(C1CCC(CC1)=C)=C
Compound: 1,1-Dimethyl-2-(3-methyl-1,3-butadiene)cyclo-propane
SMILES: C1(C(C1)/C=C/C(C)=C)(C)C
Compound: 1,2-Dihydrotanshiquinone
SMILES: O1C=2C3=C(C=4CCC=C(C4C=C3)C)C(=O)C(=O)C2C(=C1)C
Compound: Mo(=O)-bis(molybdopterin guanine dinucleotide)
SMILES: [H][C@]12NC3=C(N[C@@]1([H])C1=C(S[Mo]4(=O)(SC5=C(S4)[C@]4([H])NC6=C(N[C@]4([H])O[C@@H]5COP(O)(=O)OP(O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)N4C=NC5=C4N=C(N)NC5=O)N=C(N)NC6=O)S1)[C@@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC4=C1N=C(N)NC4=O)O2)C(=O)NC(N)=N3
Compound: 1,4-Dideoxy-1,4-imino-arabinitol
SMILES: O[C@@H]1[C@H](NC[C@H]1O)CO
Compound: 1,4-Epoxy-16-hydroxyheneicos-1,3,12,14-tetraene
SMILES: OC(CCCCC)C=CC=CCCCCCCCC=1OC=CC1
Compound: 1,5-Di-isobutyl-3,3-dimethyl[3,1,0]cyclohexadione
SMILES: O=C1C2(C(C2)(C(=O)C1(C)C)CC(C)C)CC(C)C
Compound: 10alpha-H-Furanoligularenone
SMILES: O1C=2CC3[C@@]([C@H](C(=O)C=C3)C)(CC2C(=C1)C)C
Compound: 10beta-Hydroxy-6beta-methoxy-furanoeremo-philane
SMILES: O[C@@]12[C@@]([C@H](CCC1)C)([C@H](OC)C3=C(OC=C3C)C2)C
Compound: 10xi-Hydroxy-isocampheren-11-ene
SMILES: OC1C2(C(C(C1)CC2)(CCC(O)C(C)=C)C)C
Compound: 12,13-Epoxy-22S,25S,5alpha-Veratramine 3beta,17,24alpha-triol-6-one-N,O(3)-diacetate
SMILES: O1C23C1(C(O)(CC[C@]2([C@]4([C@](C3)([C@@]5([C@@](C(=O)C4)(C[C@@H](OC(=O)C)CC5)[H])C)[H])[H])[H])C(C6N(OC(=O)C)CC(CC6O)C)C)C
Compound: 13-Deacetylcanadensene_758363543
SMILES: O([C@@H]1[C@]2(C(C(=C([C@@H](O)C2)C)[C@@H](OC(=O)C)C(OC(=O)C)=C([C@@H](OC(=O)C)C[C@H](O)C(=C1)CO)C)(C)C)[H])C(=O)C
Compound: 13-Epi-2-oxo-kolavelool
SMILES: O=C1C[C@@]2([C@]([C@@H](CC[C@]2(C(=C1)C)C)C)(CC[C@](O)(C)C=C)C)[H]
Compound: 13-Hydroxy-9,11-hexadecadienoic acid
SMILES: OC(CCC)C=CC=CCCCCCCCC(O)=O
Compound: 13-O-Acetylbaptifoline
SMILES: O(C1CC2N(CC3CC2CN4C3=CC=CC4=O)CC1)C(=O)C
Compound: 15,16-Epoxy-5,10-seco-clerodan-1(10),2,4,13(16),14-pentaen-18,19-olide
SMILES: O1CC=2CC[C@H]([C@@](CCC=3C=COC3)(C)C=CC=CC2C1=O)C
Compound: 15-O-Methylcimigenol
SMILES: O1C23O[C@@](C1CC([C@@]3([C@@]4(C(C5[C@]6([C@]7(C6)C(CC5)C([C@@H](O)CC7)(C)C)CC4)(C2OC)C)C)[H])C)(C(O)(C)C)[H]
Compound: 16-Ethoxystrychnine
SMILES: O([C@@]12N3CCC14[C@]5(N(C=6C4=CC=CC6)C(=O)C[C@@]7(OCC=C([C@@]([C@]57[H])(C2)[H])C3)[H])[H])CC
Compound: 16-Propoxystrychnine
SMILES: O(C12N3CC[C@]14[C@]5(N(C=6C4=CC=CC6)C(=O)CC7OCC=C(C(C57)C2)C3)[H])CCC
Compound: 19-(R)-Acetyldihydrogelsevirine
SMILES: O1C2C3(C4C5(C(C(C4N(C5)C)C1)C2)C(OC(=O)C)C)C=6C(N(OC)C3=O)=CC=CC6
Compound: 1alpha,3beta-Hydroxyimberbic acid-23-O-alpha-L-4-acetylrhamnopyranoside
SMILES: O[C@@H]1[C@@]2(C3[C@]([C@]4(C([C@]5([C@@](CC4)(CC[C@@](C5)(C)C(O)=O)C)[H])=CC3)C)(CCC2[C@@]([C@@H](O)C1)(CO[C@@H]6O[C@H]([C@H](OC(=O)C)[C@@H](O)[C@H]6O)C)C)C)C
Compound: 1beta-Acetoxy-baccatin I
SMILES: O1[C@@]2([C@@]3([C@@]([C@@H](OC(=O)C)C[C@@H]2O)([C@@H](OC(=O)C)[C@H](OC(=O)C)C=4C([C@](OC(=O)C)([C@H]3OC(=O)C)C[C@H](OC(=O)C)C4C)(C)C)C)[H])C1
Compound: 1-Cyano-2-hydroxymethylprop-1-ene-3-ol
SMILES: OCC(CO)=CC#N
Compound: 1-Deoxyeucommiol
SMILES: O[C@H]1[C@@H](C(=C(C1)C)CO)CCO
Compound: 1-Ethyl-beta-D-galactoside
SMILES: O1[C@@H]([C@H](O)[C@H](O)[C@@H](O)[C@H]1OCC)CO
Compound: 1-Formyl-beta-carboline
SMILES: O=CC1=NC=CC=2C=3C(NC21)=CC=CC3
Compound: 1-Hydroxymethyl-beta-carboline
SMILES: OCC1=NC=CC2=C1NC=3C2=CC=CC3
Compound: 2-(1-Ethoxy-2-hydroxy)propyl-4-methoxyphenol
SMILES: O(C(C(O)C)C1=C(O)C=CC(OC)=C1)CC
Compound: 2-(1-Ethoxy-2-hydroxy)propyl-4-methoxyphenol-2-methyl-butyrate
SMILES: O(C(C(O)C)C1=C(OC(=O)C(CC)C)C=CC(OC)=C1)CC
Compound: 2-(Buta-1,3-diynyl)-5-(but-3-en-1-ynyl) thiophene
SMILES: S1C(=CC=C1C#CC#C)C#CC=C
Compound: 2-(Hexa-2,4-diyn-1-ylidene)-1,6-dioxa-spiro[4,4]non-3-ene
SMILES: O1C2(OC(C=C2)=CC#CC#CC)CCC1
Compound: 2'-(o,m-Dihydroxybenzyl) sweroside
SMILES: O([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1OC(=O)C2=C(O)C(O)=CC=C2)CO)C3OC=C4[C@]([C@H]3C=C)(CCOC4=O)[H]
Compound: 2,3-Diaminobutyric acid
SMILES: OC(=O)C(N)C(N)C
Compound: 2,3-Dicresol
SMILES: OC=1C(=C(C=CC1)C)C
Compound: 2,3-Dihydro-5,7-dihydroxy-2,6-dimethyl-8-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one
SMILES: O1C(CC(=O)C=2C1=C(C(O)=C(C2O)C)CC=C(C)C)C
Compound: 2,4-Dihydroxy-6-methoxy-3-methylacetophenone
SMILES: O(C1=C(C(O)=C(C(O)=C1)C)C(=O)C)C
Compound: 2,4-Dimethoxybenzaldehyde
SMILES: O(C1=C(C=CC(OC)=C1)C=O)C
Compound: 2,4-Nonadienic acid
SMILES: OC(=O)C=CC=CCCCC
Compound: 2,5-Dimethoxy-6-methyl-3-tridecyl-1,4-benzoquinone
SMILES: O(C1=C(CCCCCCCCCCCCC)C(=O)C(OC)=C(C1=O)C)C
Compound: 2,6-Decamethylene pyridine
SMILES: N1=C2CCCCCCCCCCC1=CC=C2
Compound: 2,6-Dibutyl-p-cresol
SMILES: OC1=C(CCCC)C=C(C=C1CCCC)C
Compound: 2,6-Nonamethylene pyridine
SMILES: N1=C2CCCCCCCCCC1=CC=C2
Compound: 2,8-Dimethyl-5-acetyl-bicyclo[5,3,0] decadiene-1,8
SMILES: O=C(C1CC2C(=C(CC1)C)CC=C2C)C
Compound: 20-Epi-19,20-dihydro-decarbomethoxy vobasine
SMILES: O=C1CC2[C@](CN(C(C2)CC3=C1NC=4C3=CC=CC4)C)(CC)C
Compound: 2-4'-Imidazolylethanol
SMILES: OCCC=1NC=NC1
Compound: 25-O-Methylcimigenol
SMILES: O1C23O[C@@](C1CC(C3[C@@]4([C@](C5[C@]6([C@]7(C6)C(CC5)C([C@@H](O)CC7)(C)C)CC4)([C@H]2O)C)C)C)(C(OC)(C)C)[H]
Compound: 28-Acetoxy-15alpha-hydroxymansumbinone
SMILES: O[C@@H]1[C@]2([C@]3([C@@]([C@@]4([C@@](CC3)([C@@](C(=O)CC4)(COC(=O)C)C)[H])C)(CC[C@@]2(C=C1)[H])[H])C)C
Compound: 2-Acetoxy-5methoxy-6-methyl-3-tridecyl-1,4-benzoquinone
SMILES: O(C1=C(CCCCCCCCCCCCC)C(=O)C(OC)=C(C1=O)C)C(=O)C
Compound: 2'-Acetylangelicin
SMILES: O1C2=C(C=3OC(=O)C=CC3C=C2)C=C1C(=O)C
Compound: 2alpha-Acetoxy-2'beta-deacetylaustrospicatine
SMILES: O([C@H]1[C@]2([C@]([C@@H](OC(=O)C)[C@H](OC(=O)C)C=3C(C1C[C@H](OC(=O)C)C3C)(C)C)([C@@H](OC(=O)C)C[C@H](OC(=O)[C@H](O)C(N(C)C)C4=CC=CC=C4)C2=C)C)[H])C(=O)C
Compound: 2-Carboxymethyl-3-phenyl-2,3-epoxy-1,4-naphthoquinone
SMILES: O1C2(C1(C(=O)C=3C(C2=O)=CC=CC3)C4=CC=CC=C4)CC(O)=O
Compound: 2-Hexenyl benzoate
SMILES: O(CC=CCCC)C(=O)C1=CC=CC=C1
Compound: 2'-Hyddroxytaxine II
SMILES: O([C@H]1[C@]2([C@]([C@@H](OC(=O)C)[C@H](OC(=O)C)C=3C(C1CC(=O)C3C)(C)C)(CC[C@H](OC(=O)[C@H](O)C(N(C)C)C4=CC=CC=C4)C2=C)C)[H])C(=O)C
Compound: 2-Hydroxy-3-formyl-7-methoxycarbazole
SMILES: O(C1=CC=2NC3=C(C2C=C1)C=C(C(O)=C3)C=O)C
Compound: bisdechlorogeodin
SMILES: COC(=O)C1=CC(=O)C=C(OC)C11Oc2cc(C)cc(O)c2C1=O
Compound: 2-Methanol tetrahydropyran
SMILES: O1C(CCCC1)CO
Compound: 2-Methyl-3-(2',3',4'-trihydroxybutyl)pyrazine
SMILES: OC(C(O)CO)CC1=NC=CN=C1C
Compound: 2-Methyl-6-methoxy-1,2,3,4-tetrahydro-beta-carboline
SMILES: O(C1=CC=2C3=C(NC2C=C1)CN(CC3)C)C
Compound: 2-Nonenic acid
SMILES: OC(=O)C=CCCCCCC
Compound: 2-Octenic acid
SMILES: OC(=O)C=CCCCCC
Compound: 2''-O-Galloylisoorientin
SMILES: O1[C@]([C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H](O)[C@H](O)[C@H]1CO)(C3=C(O)C4=C(OC(=CC4=O)C5=CC(O)=C(O)C=C5)C=C3O)[H]
Compound: 3,12-Diacetyl-8-benzoylingol
SMILES: O1[C@@]23[C@@]1([C@@H](OC(=O)C)[C@H](C2)C)C=C([C@@H](O)[C@@H](OC(=O)C4=CC=CC=C4)[C@]5([C@](C5(C)C)([C@H](OC(=O)C)[C@H](C3=O)C)[H])[H])C
Compound: 3,3-Dimethyl allyl-p-propenyl phenyl ether
SMILES: O(C1=CC=C(C=C1)/C=C/C)CC=C(C)C
Compound: 3,4-Dehydrolycopen-16-al
SMILES: O=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(\CCC=C(C)C)/C)/C)/C)\C)\C)\C)/C
Compound: 3,4-Dihydroxydihydgaroaroiuran
SMILES: O[C@]1(C23C(CC[C@@](C2)(C(C3)(C)C)[H])(CC[C@@H]1O)C)C
Compound: 7alpha-hydroxy-5beta-cholestan-3-one
SMILES: [H][C@]12C[C@@H](O)[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCCC(C)C)[C@@]1(C)CCC(=O)C2
Compound: 3,4-Dihydroxydihydroagarofuran
SMILES: O1[C@@]23C(CC[C@](C2)(C1(C)C)[H])(CC[C@H](O)[C@]3(O)C)C
Compound: 3,4-Dioxymethylene-5-methoxy-1-(1-oxopropyl)benzene
SMILES: O1C2=C(OC1)C=C(C=C2OC)C(=O)CC
Compound: 3,7-Dihydroxy-5-octanolide
SMILES: O1C(CC(O)CC1=O)CC(O)C
Compound: 3-[(1-Methylethyl)thio]-1-propene
SMILES: S(C(C)C)CC=C
Compound: 3alpha,17alpha-Dihydroxy-5beta-androstane
SMILES: O[C@H]1[C@@]2([C@]([C@]3([C@@]([C@@]4([C@](CC3)(C[C@H](O)CC4)[H])C)(CC2)[H])[H])(CC1)[H])C
Compound: 3alpha-Hydroxy-androst-4-ene-17-one
SMILES: O=C1[C@@]2([C@]([C@]3([C@@]([C@@]4(C(CC3)=C[C@H](O)CC4)C)(CC2)[H])[H])(CC1)[H])C
Compound: 3beta-Hydroxy-16alpha-acetoxy-lanosta-7,9(11),24-trien-21-oic acid
SMILES: O(C1C(C2(C(C1)(C=3C(C4(C(C(C(O)CC4)(C)C)CC3)C)=CC2)C)C)C(CCC=C(C)C)C(O)=O)C(=O)C
Compound: 3-Epifortuneine
SMILES: O(C1CC23N(CC=C2C=C1)CCCC=4C3=CC(OC)=C(OC)C4)C
Compound: 3-Epischelhammericine
SMILES: O(C1CC23N(CCC2=CC1)CCCC4=C3C=CC=5OCOC45)C
Compound: 3-Methylcyclotridecan-1-one
SMILES: O=C1CC(CCCCCCCCCC1)C
Compound: 3-n-Butyl-3-hydroxy-4,5,6,7-tetrahydro-6,7-dihydroxy phthalide
SMILES: O1C(O)(C=2CCC(O)C(O)C2C1=O)CCCC
Compound: 3-O-14,15-Eicosylenoyl-1-cyano-2-methyl-1,2-propene
SMILES: O(C(=O)CCCCCCCCCCCCC=CCCCCC)C/C(/C)=C\C#N
Compound: 3'-O-beta-Glucopyranosyl-stilbericoside
SMILES: O1[C@H]2[C@@H]1[C@@H](O)[C@@]3(O)[C@@]2([C@@H](OC=C3)O[C@@H]4O[C@@H]([C@@H](O)[C@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)[C@H]4O)CO)[H]
Compound: 4',6''-Diacetyl puerarin
SMILES: O1[C@@]([C@H](O)[C@@H](O)[C@H](O)[C@H]1COC(=O)C)(C=2C=3OC(CC(=O)C3C=CC2O)C4=CC=C(OC(=O)C)C=C4)[H]
Compound: 4,9-Dimethoxy-1-vinyl-beta-carboline
SMILES: O(N1C2=C(C=3C1=CC=CC3)C(OC)=CN=C2C=C)C
Compound: 4-Ethylresorcinol
SMILES: OC1=C(CC)C=CC(O)=C1
Compound: 4-Methoxyl-1-methyl-2-quinolone
SMILES: O(C=1C=2C(N(C(=O)C1)C)=CC=CC2)C
Compound: 5alpha-Pregnane-3beta,20beta-diol
SMILES: OC(C1C2(C(C3C(C4(C(CC3)CC(O)CC4)C)CC2)CC1)C)C
Compound: 5beta-Hydroxy-cis-dehydrocrotonin
SMILES: O1C(=O)[C@]2([C@@]3([C@](O)(CC[C@H]2C)C=CC(=O)C3)[H])C[C@@H]1C=4C=COC4
Compound: 5-Ene-methyl-cholate-3-O-beta-D-glucuronopyranosyl-(14)-alpha-L- rhamnopyranoside
SMILES: O(C1CC=2C(C3C(C4C(C(CC4)C(CCC(OC)=O)C)(CC3)C)CC2)(CC1)C)[C@@H]5O[C@@H]([C@@H](O[C@@H]6O[C@H]([C@H](O)[C@@H](O)[C@H]6O)C)[C@H](O)[C@H]5O)C(O)=O
Compound: 5-Hydroxy-2-pyridinemethanol
SMILES: OCC1=NC=C(O)C=C1
Compound: 5-Methoxy-3-(2-phenyl-E-E-ethenyl)-2,4-bis(4-hydroxybenzyl) phenol
SMILES: O(C1=C(C(=C(CC2=CC=C(O)C=C2)C(O)=C1)/C=C/C3=CC=CC=C3)CC4=CC=C(O)C=C4)C
Compound: 5-Methoxymethyl furfural
SMILES: O1C(COC)=CC=C1C=O
Compound: 5-Methoxy-N,N-dimethyl-tryptamine Nb-oxide
SMILES: [O-][N+](CCC=1C2=C(NC1)C=CC(OC)=C2)(C)C
Compound: 6,12-Dihydroxy-5,8,11,13-abietetraene-7-one
SMILES: OC1=C2[C@](CCCC2(C)C)(C=3C(C1=O)=CC(=C(O)C3)C(C)C)C