MonarchInit/C3PO huggingface dataset:
Compound: 4,5-Dihydro-5-methyl-3-thiophenethiol
SMILES: S1C(CC(S)=C1)C
Compound: 5'-Hydroxycotinine
SMILES: O[C@@]1(N(C(=O)CC1)C)C=2C=CC=NC2
Compound: 2-C-Methyl-1,4-erythrono-D-lactone
SMILES: O1CC(O)C(O)(C1=O)C
Compound: 2-Deoxy-L-ribono-1,4-lactone
SMILES: O1C(C(O)CC1=O)CO
Compound: 2-Hydroxy-4-oxopentanoic acid
SMILES: OC(CC(=O)C)C(O)=O
Compound: N-Cyclopropyl-trans-2-cis-6-nonadienamide
SMILES: O=C(NC1CC1)/C=C/CC/C=C\CC
Compound: (R)-3-Hydroxyhexanoic acid
SMILES: O[C@H](CCC)CC(O)=O
Compound: p-hydroxymexiletine
SMILES: O(CC(N)C)C1=C(C=C(O)C=C1C)C
Compound: 2-Methyl-3-hydroxyvaleric acid
SMILES: OC(C(C)C(O)=O)CC
Compound: (+/-)-1-Acetoxy-1-ethoxyethane
SMILES: O(C(OC(=O)C)C)CC
Compound: 4,4-Dimethoxy-2-butanone
SMILES: O(C(OC)CC(=O)C)C
Compound: Lactarazulene
SMILES: C1=2C(=C(C=CC(=C1)C(C)=C)C)C=CC2C
Compound: Lactarofulvene
SMILES: C12=C(C=C(CC=C1C)C(C)=C)C(C=C2)=C
Compound: Butoxyacetic acid
SMILES: O(CCCC)CC(O)=O
Compound: L-alpha-Amino-1H-pyrrole-1-hexanoic acid
SMILES: OC(=O)C(N)CCCCN1C=CC=C1
Compound: 2-Hydroxy-3-methyl-9H-carbazole
SMILES: OC=1C(=CC=2C=3C(NC2C1)=CC=CC3)C
Compound: 1-Hydroxy-3-methyl-9H-carbazole
SMILES: OC=1C=2NC=3C(C2C=C(C1)C)=CC=CC3
Compound: Velcorin
SMILES: O(C(OC)=O)C(OC)=O
Compound: Tetrahydro-2-methyl-2-thiophenethiol
SMILES: S1C(S)(CCC1)C
Compound: Tetrahydro-2-methyl-3-thiophenethiol
SMILES: S1C(C(S)CC1)C
Compound: Ethyl 2-mercaptopropionate
SMILES: SC(C)C(OCC)=O
Compound: (S)-2-acetamido-6-oxopimelic acid
SMILES: CC(=O)N[C@@H](CCCC(=O)C(O)=O)C(O)=O
Compound: N-(5-Methyl-3-oxohexyl)alanine
SMILES: O=C(CC(C)C)CCN[C@@H](C)C(O)=O
Compound: Methyl 3-mercaptobutanoate
SMILES: SC(CC(OC)=O)C
Compound: Methyl 3-(methylthio)propanoate
SMILES: S(CCC(OC)=O)C
Compound: Ethyl 2-(methylthio)acetate
SMILES: S(CC(OCC)=O)C
Compound: Ethyl 3-mercaptopropanoic acid
SMILES: SCCC(OCC)=O
Compound: 3,4',5-Biphenyltriol
SMILES: OC1=CC(C2=CC=C(O)C=C2)=CC(O)=C1
Compound: 5-Hydroxy-2,3-dimethyl-1,4-naphthoquinone
SMILES: O=C1C2=C(C(=O)C(=C1C)C)C=CC=C2O
Compound: Setarin
SMILES: O1C=2C(C(OC(C)=C)=CC1=O)=CC=CC2
Compound: (R)-glycerol 1-acetate
SMILES: O(C[C@@H](O)CO)C(=O)C
Compound: 2,3-Dihydroxy-2-methylbutanoic acid
SMILES: OC(C(O)C)(C)C(O)=O
Compound: 2-acetamidofluorene
SMILES: C(=O)(NC=1C=C2C(C=3C(C2)=CC=CC3)=CC1)C
Compound: Alanyl-Isoleucine
SMILES: OC(=O)C(NC(=O)C(N)C)C(CC)C
Compound: 4-(Hydroxymethyl)benzenediazonium(1+)
SMILES: OCC1=CC=C([N+]#N)C=C1
Compound: 2-pentyl-3-phenyl-2-propenal
SMILES: O=C\C(\CCCCC)=C\C1=CC=CC=C1
Compound: Dictagymnin
SMILES: O(C1=CC=C(CC=C)C=C1)CC=C(C)C
Compound: S-2-Propenyl methanesulfinothioate
SMILES: S(SCC=C)(=O)C
Compound: (Z)-S-Methyl 1-propenesulfinothioate
SMILES: S(SC)(=O)/C=C\C
Compound: Panaquinquecol 5
SMILES: O1C(C1CC#CC#C)CCCCCC=C
Compound: (Z)-S-1-Propenyl methanesulfinothioate
SMILES: S(S/C=C\C)(=O)C
Compound: Lysyl-Glycine
SMILES: O=C(NCC(O)=O)C(N)CCCCN
Compound: Sinalexin
SMILES: S1N=CC=2C=3C(N(OC)C12)=CC=CC3
Compound: L-rhamnonic acid
SMILES: C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(O)=O
Compound: 1-Pentanesulfenothioic acid
SMILES: S(S)CCCCC
Compound: Phenyl vinyl sulfide
SMILES: S(C1=CC=CC=C1)C=C
Compound: Ethyl propyl disulfide
SMILES: S(SCC)CCC
Compound: Ethyl isopropyl disulfide
SMILES: S(SCC)C(C)C
Compound: Zeanic acid
SMILES: OC=1C=2NC(=O)C=C(C2C=CC1)C(O)=O
Compound: 2-Methoxy-1,4-benzoquinone
SMILES: O(C=1C(=O)C=CC(=O)C1)C
Compound: alpha-Furyl methyl diketone
SMILES: O1C(C(=O)C(=O)C)=CC=C1
Compound: N-Desthienylethyl-rotigotine
SMILES: OC=1C=2CCC(NCCC)CC2C=CC1
Compound: Serinyl-Threonine
SMILES: OC(C(NC(=O)C(N)CO)C(O)=O)C
Compound: 5-Oxo-2(5H)-isoxazolepropanenitrile
SMILES: O1N(CCC#N)C=CC1=O
Compound: N(4)-phosphoagmatine
SMILES: NC(=N)NCCCCNP(O)(O)=O
Compound: Threoninyl-Serine
SMILES: OC(C(N)C(=O)NC(CO)C(O)=O)C
Compound: Phenylmethylglycidic ester
SMILES: O1C(C1C(OCC)=O)(C2=CC=CC=C2)C
Compound: (2RS,5RS)-(E)-2-(2-Phenylethenyl)-1,3-dioxan-5-ol
SMILES: O1CC(O)COC1/C=C/C2=CC=CC=C2
Compound: Cuelure
SMILES: O(C1=CC=C(CCC(=O)C)C=C1)C(=O)C
Compound: Ethyl methyl trisulfide
SMILES: S(SSC)CC
Compound: N-Desmethyl tapentadol
SMILES: OC=1C=C([C@@H]([C@H](CNC)C)CC)C=CC1
Compound: 2-Methoxybenzenethiol
SMILES: SC=1C(OC)=CC=CC1
Compound: Kahweofuran
SMILES: S1C=2C(CC1)=COC2C
Compound: Dambonitol
SMILES: O([C@@H]1C(O)[C@H](OC)[C@@H](O)C(O)[C@H]1O)C
Compound: 2-acetyl-5-methylthiophene
SMILES: CC(=O)C1=CC=C(C)S1
Compound: sulfite
SMILES: [O-]S([O-])=O
Compound: 2-Propanoylthiophene
SMILES: S1C(C(=O)CC)=CC=C1
Compound: 2-(Methylthio)phenol
SMILES: S(C=1C(O)=CC=CC1)C
Compound: 2-Acetyl-3-methylthiophene
SMILES: S1C(=C(C=C1)C)C(=O)C
Compound: Jasmine ketolactone
SMILES: O=C1C2C(CC1)CC(OCCC=CC2)=O
Compound: Methyl thiophene-2-carboxylate
SMILES: S1C(=CC=C1)C(OC)=O
Compound: 5-Deoxydiplosporin
SMILES: O1C=2CCC(CC2C(=O)C(=C1)CO)CC
Compound: S-(2-Furanylmethyl) methanethioate
SMILES: S(CC=1OC=CC1)C=O
Compound: Methyl 2-thiofuroate
SMILES: S(C(=O)C=1OC=CC1)C
Compound: 4-Methoxybenzyl butanoate
SMILES: O(CC1=CC=C(OC)C=C1)C(=O)CCC
Compound: 3,4-Dihydro-6-methoxy-3,7-dimethyl-1H-2-benzopyran-8-ol
SMILES: O1C(CC=2C(C1)=C(O)C(=C(OC)C2)C)C
Compound: 4'-Prenyloxyresveratrol
SMILES: CC(C)=CCc1c(O)cc(\C=C\c2ccc(O)cc2O)cc1O
Compound: D-altronate
SMILES: OC[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)C([O-])=O
Compound: 2-Phenoxyethyl isobutyrate
SMILES: O(C(=O)C(C)C)CCOC1=CC=CC=C1
Compound: Isoamyl salicylate
SMILES: O(CCC(C)C)C(=O)C=1C(O)=CC=CC1
Compound: 3,4-Dihydro-6-methoxy-2,2-dimethyl-2H-1-benzopyran-4-ol
SMILES: O1C(CC(O)C2=C1C=CC(OC)=C2)(C)C
Compound: 3-Hydroxyadipic acid 3,6-lactone
SMILES: O1C(CCC1=O)CC(O)=O
Compound: L-cis-4-(Hydroxymethyl)-2-pyrrolidinecarboxylic acid
SMILES: OCC1CC(NC1)C(O)=O
Compound: N-(2-Carboxymethyl)-morpholine
SMILES: O1CCN(CC1)CC(O)=O
Compound: Pyrocurzerenone
SMILES: O1C2=C(C3=C(CCC(=C3)C)C(=C2)C)C(=C1)C
Compound: (E,E)-Di-1-propenyl disulfide
SMILES: S(S/C=C\C)/C=C\C
Compound: Deterrol
SMILES: OCC1=C2C(=C(C=CC(=C2)C(C)=C)C)C=C1
Compound: (E)-1-Propenyl 2-propenyl disulfide
SMILES: S(S/C=C\C)CC=C
Compound: cytidine 5'-monophosphate
SMILES: Nc1ccn([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c(=O)n1
Compound: Ethyl 3-[(2-furanylmethyl)thio]propanoate
SMILES: S(CCC(OCC)=O)CC=1OC=CC1
Compound: Valyl-Proline
SMILES: O=C(N1C(CCC1)C(O)=O)C(N)C(C)C
Compound: 4-Phenyl-2-butenal
SMILES: O=C\C=C\CC1=CC=CC=C1
Compound: 3-(4-Methylphenyl)-2-propenal
SMILES: O=C\C=C\C1=CC=C(C=C1)C
Compound: Methyl 2-propenyl pentasulfide
SMILES: S(SSSSC)CC=C
Compound: 2,3-Dimethylbenzofuran
SMILES: O1C=2C(C(=C1C)C)=CC=CC2
Compound: 4-(1-Methylethenyl)benzaldehyde
SMILES: O=CC1=CC=C(C(C)=C)C=C1
Compound: 1,4-Dimethylpyrrolo[1,2-a]pyrazine
SMILES: N12C(C(=NC=C1C)C)=CC=C2
Compound: 3,4-Dimethylpyrrolo[1,2-a]pyrazine
SMILES: N12C(=C(N=CC1=CC=C2)C)C
Compound: 1,3-Dimethylpyrrolo[1,2-a]pyrazine
SMILES: N12C(C(=NC(=C1)C)C)=CC=C2
Compound: quinoline
SMILES: c1ccc2ncccc2c1
Compound: Prolyl-Threonine
SMILES: O=C(NC(C(O)C)C(O)=O)C1NCCC1
Compound: Threoninyl-Proline
SMILES: O=C(N1C(CCC1)C(O)=O)C(N)C(O)C
Compound: Sakacin P
SMILES: O(C(C)(C)C)C(=O)NC(C)C(=O)C(=O)N
Compound: Acetaldehyde hexyl isoamyl acetal
SMILES: O(CCC(C)C)C(OCCCCCC)C
Compound: Valeraldehyde dibutyl acetal
SMILES: O(C(OCCCC)CCCC)CCCC
Compound: Alanyl-Lysine
SMILES: OC(=O)C(NC(=O)C(N)C)CCCCN
Compound: 3-(Carboxymethylamino)propanoic acid
SMILES: OC(=O)CCNCC(O)=O
Compound: N-lactoyl-Glycine
SMILES: OC(C(=O)NCC(O)=O)C
Compound: 2-Propenyl propyl disulfide
SMILES: S(SCC=C)CCC
Compound: Methyl 3-methyl-1-butenyl disulfide
SMILES: S(SC)\C=C\C(C)C
Compound: D-ribulose 5-phosphate
SMILES: OCC(=O)[C@H](O)[C@H](O)COP(O)(O)=O
Compound: 1-Propenyl propyl disulfide
SMILES: S(S/C=C\C)CCC
Compound: Glycerol 1-propanoate
SMILES: O(CC(O)CO)C(=O)CC
Compound: Dehydroxyzyleuton
SMILES: S1C(C(NC(=O)N)C)=CC=2C1=CC=CC2
Compound: Brassitin
SMILES: S(C(=O)NCC=1C=2C(NC1)=CC=CC2)C
Compound: 2-(2-Thienyl)furan
SMILES: S1C(C=2OC=CC2)=CC=C1
Compound: 2-Methyl-2-(methyldithio)propanal
SMILES: S(SC)C(C)(C)C=O
Compound: N-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]cyclopropanecarboxamide
SMILES: CC(C)=CCC\C(C)=C\CNC(=O)C1CC1
Compound: Diisopropyl disulfide
SMILES: S(SC(C)C)C(C)C
Compound: 1,6-Hexanedithiol
SMILES: SCCCCCCS
Compound: Butyl ethyl disulfide
SMILES: S(SCC)CCCC
Compound: D-aspartic acid
SMILES: N[C@H](CC(O)=O)C(O)=O
Compound: Methyl isopentyl disulfide
SMILES: S(SC)CCC(C)C
Compound: xi-1-(Propylthio)-1-propanethiol
SMILES: S(C(S)CC)CCC
Compound: L-Nicotianine
SMILES: OC(=O)C(N)CC[N+]=1C=C(C=CC1)C([O-])=O
Compound: 2',3'-Dihydroxyacetophenone
SMILES: OC1=C(C=CC=C1O)C(=O)C
Compound: 2',6'-Dihydroxyacetophenone
SMILES: OC1=C(C(O)=CC=C1)C(=O)C
Compound: 3',5'-Dihydroxyacetophenone
SMILES: OC1=CC(=CC(O)=C1)C(=O)C
Compound: Methyl furfuracrylate
SMILES: O1C(=CC=C1)/C=C/C(OC)=O
Compound: 2',5'-Dihydroxyacetophenone
SMILES: OC1=C(C=C(O)C=C1)C(=O)C
Compound: Ethyl 2-furanyl diketone
SMILES: O1C(C(=O)C(=O)CC)=CC=C1
Compound: 1-(5-Methyl-2-furanyl)-1,2-propanedione
SMILES: O1C(=CC=C1C)C(=O)C(=O)C
Compound: 2,4-dichloro-cis,cis-muconic acid
SMILES: OC(=O)\C=C(Cl)/C=C(/Cl)C(O)=O
Compound: 2-Propenyl 2-furancarboxylate
SMILES: O1C(=CC=C1)C(OCC=C)=O
Compound: 1-(2-Furanyl)-1,3-butanedione
SMILES: O1C(C(=O)CC(=O)C)=CC=C1
Compound: 2,4-Difurfurylfuran
SMILES: O1C(CC=2OC=CC2)=CC(CC=3OC=CC3)=C1
Compound: o-Tolyl salicylate
SMILES: O(C=1C(=CC=CC1)C)C(=O)C=2C(O)=CC=CC2
Compound: Methyl propyl trisulfide
SMILES: S(SSC)CCC
Compound: 2,4,6-Trithiaheptane
SMILES: S(CSC)CSC
Compound: Ethyl (methylthio)methyl disulfide
SMILES: S(SCSC)CC
Compound: 1,1'-Thiobisethanethiol
SMILES: S(C(S)C)C(S)C
Compound: Sylvopinol
SMILES: O(C1=CC(=CC(O)=C1)CO)C
Compound: Propyl 2-furoate
SMILES: O(CCC)C(=O)C=1OC=CC1
Compound: 2-Furanylmethyl propanoate
SMILES: O(CC=1OC=CC1)C(=O)CC
Compound: 2,4-Dihydroxy-nitrophenol
SMILES: OC1=C([N+]([O-])=O)C=CC(O)=C1
Compound: 4-Phenylpyridine
SMILES: N1=CC=C(C2=CC=CC=C2)C=C1
Compound: 3-(Acetylthio)-2-methylfuran
SMILES: S(C1=C(OC=C1)C)C(=O)C
Compound: 1-(3-Hydroxy-5-methyl-2-thienyl)ethanone
SMILES: S1C(=C(O)C=C1C)C(=O)C
Compound: Furfuryl thioacetate
SMILES: S(CC=1OC=CC1)C(=O)C
Compound: 2-Pyrimidine Acetic Acid
SMILES: OC(=O)CC=1N=CC=CN1
Compound: Ethyl 5-oxotetrahydro-2-furancarboxylate
SMILES: O1C(CCC1=O)C(OCC)=O
Compound: 2-oxooctanoic acid
SMILES: CCCCCCC(=O)C(O)=O
Compound: 6-Ethyl-1-methyl-2,7,8-trioxabicyclo[3.2.1]octane
SMILES: O1C2C(OC1(OCC2)C)CC
Compound: 2-hydroxy-6-oxonona-2,4-dienedioic acid
SMILES: [H]C(=CC([H])=C(O)C(O)=O)C(=O)CCC(O)=O
Compound: Tetrahydrofurfuryl propionate
SMILES: O1C(CCC1)COC(=O)CC
Compound: 1-Methyl-2-oxopropyl butyrate
SMILES: O(C(C)C(=O)C)C(=O)CCC
Compound: 3-Mercaptohexyl hexanoate
SMILES: SC(CCC)CCOC(=O)CCCCC
Compound: 2,6-Pipecoloxylidide
SMILES: O=C(NC1=C(C=CC=C1C)C)C2NCCCC2
Compound: 2-Methylpropyl 3-oxobutanoate
SMILES: O(CC(C)C)C(=O)CC(=O)C
Compound: 3-Methylbutyl 2-oxopropanoate
SMILES: O(CCC(C)C)C(=O)C(=O)C
Compound: Butyl acetoacetate
SMILES: O(CCCC)C(=O)CC(=O)C
Compound: Propyl levulinate
SMILES: O(CCC)C(=O)CCC(=O)C
Compound: Rotundine B
SMILES: OC(CCC1C(C2=C(C1)C(=NC=C2)C)(C)C)C
Compound: N,N-Didesmethyltramadol
SMILES: O[C@]1([C@H](CCCC1)CN)C2=CC(OC)=CC=C2
Compound: hypoxanthine
SMILES: O=c1[nH]cnc2nc[nH]c12
Compound: 1,2,4,5,7,8-Hexathionane
SMILES: S1SCSSCSSC1
Compound: 1,2,3,5,6,8-Hexathionane
SMILES: S1CSSCSSSC1
Compound: Cysteinyl-Hydroxyproline
SMILES: SCC(N)C(=O)N1C(CC(O)C1)C(O)=O
Compound: Hydroxyprolyl-Cysteine
SMILES: SCC(NC(=O)C1NCC(O)C1)C(O)=O
Compound: Asparaginyl-Cysteine
SMILES: SCC(NC(=O)C(N)CC(=O)N)C(O)=O
Compound: Calystegine A6
SMILES: O[C@@]12N[C@@](C[C@H]1O)(CC[C@H]2O)[H]
Compound: Medicanine
SMILES: OC(=O)C1N(CC1)CCCO
Compound: N,O-Didesmethyltramadol
SMILES: O[C@]1([C@H](CCCC1)CNC)C2=CC(O)=CC=C2
Compound: 2-Naphthalenethiol
SMILES: SC1=CC=2C(C=C1)=CC=CC2
Compound: 2-Methyl-4-oxopentanedioic acid
SMILES: OC(=O)C(CC(=O)C(O)=O)C
Compound: 1-Ethyl-2-pyrrolidinone
SMILES: O=C1N(CCC1)CC
Compound: 2-Methyladipic acid
SMILES: OC(=O)C(CCCC(O)=O)C
Compound: Propyleneglycol diacetate
SMILES: O(C(COC(=O)C)C)C(=O)C
Compound: Ethyl methyl_succinate
SMILES: O(C(=O)CCC(OC)=O)CC
Compound: Phenylalanyl-Alanine
SMILES: O=C(NC(C)C(O)=O)C(N)CC1=CC=CC=C1
Compound: O-Desmethyl-lacosamide
SMILES: OC[C@@H](NC(=O)C)C(=O)NCC1=CC=CC=C1
Compound: N-acetyl-5-methoxykynuramine
SMILES: O(C1=CC(C(=O)CCNC(=O)C)=C(N)C=C1)C
Compound: (R)-2-Hydroxycaprylic acid
SMILES: O[C@H](CCCCCC)C(O)=O
Compound: (+/-)-Ethyl 2-hydroxy-3-methylvalerate
SMILES: OC(C(CC)C)C(OCC)=O
Compound: Peroxyoctanoic acid
SMILES: O(O)C(=O)CCCCCCC
Compound: 4,21-Dehydrocorynantheine aldehyde
SMILES: COC(=O)C(=C/O)\[C@H]1C[C@H]2c3[nH]c4ccccc4c3CC[N+]2=C[C@@H]1C=C
Compound: (2E,6E)-1-Hydroxy-2,6,10-farnesatrien-9-one
SMILES: O=C(C/C(=C/CC/C(/C)=C/CO)/C)C=C(C)C
Compound: Ethyl 2-hydroxy-4-methylpentanoate
SMILES: OC(CC(C)C)C(OCC)=O
Compound: Epiacorone
SMILES: O=C1C(C2(C(C1)C)CCC(C(=O)C2)C)C(C)C
Compound: 2,6-Di-tert-butyl-4-hydroxymethylphenol
SMILES: OC1=C(C(C)(C)C)C=C(C=C1C(C)(C)C)CO
Compound: 10alpha-4,5-Seco-11-eudesmene-4,5-dione
SMILES: O=C1C(CCC(C1)C(C)=C)(CCCC(=O)C)C
Compound: (4S)-Dihydrocurcumenone
SMILES: O=C1CC2(C(C2CCC(O)C)CC1=C(C)C)C
Compound: Calamensesquiterpinenol
SMILES: OC1C23C(C(C(=O)C(C2)(C1)C)(C)C)CCC3C
Compound: 3-Hydroxy-1,10-bisaboladien-9-one
SMILES: OC1(CCC(C(CC(=O)C=C(C)C)C)C=C1)C
Compound: Epilubimin
SMILES: O[C@H]1C[C@H]([C@]2(C[C@@H](CC2)C(C)=C)[C@@H](C1)C=O)C
Compound: 7-Hydroxycostol
SMILES: OC1(CC2C(CC1)(CCCC2=C)C)C(CO)=C
Compound: macrocin
SMILES: CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC
Compound: (-)-Myrtenyl isovalerate
SMILES: O(CC=1C2C(C(C2)CC1)(C)C)C(=O)CC(C)C
Compound: Rishitinone
SMILES: O[C@@H]1C[C@]2([C@]([C@@H](C1)C)(C[C@@H](CC2=O)C(C)=C)C)[H]
Compound: Isolubimin
SMILES: OC[C@@H]1[C@@]2(C[C@@H](CC2)C(C)=C)[C@@H](CC(=O)C1)C
Compound: Aubergenone
SMILES: OC([C@]1(C[C@@]2([C@@](CC1)(C=CC(=O)[C@@H]2C)C)[H])[H])(C)C
Compound: beta-Kessyl ketone
SMILES: O1[C@]2([C@@]3([C@](C[C@@]1(CC2)C(C)C)([C@@H](CC3=O)C)[H])[H])C
Compound: Apotrichothecene
SMILES: O1C2(C(C3(C1C=C(CC3)C)C)(CCC2)C)CO
Compound: Humulene-8-hydroperoxide
SMILES: O(O)C1C=CC(CC=C(CCC=C1C)C)(C)C
Compound: Tanavulgarol
SMILES: OC1C(C2C(C(C2)C1)(CC(=O)C=C(C)C)C)C
Compound: (3xi,7(11)Z)-7(11)-Copaene-4,12-diol
SMILES: OC1(C2C3(C(C2/C(/CC3)=C(/CO)\C)CC1)C)C
Compound: Curcumol
SMILES: O1[C@]23[C@@](CC[C@@H]2C)(C(C[C@]1(O)[C@@H](C3)C(C)C)=C)[H]
Compound: 1,2-dihydrovomilenine
SMILES: [H][C@@]12C[C@]3([H])N([C@H]4C[C@@]5([C@H](OC(C)=O)C14)c1ccccc1N[C@@]35[H])[C@H](O)\C2=C\C
Compound: Petasitolone
SMILES: O=C1C[C@@]2([C@@]([C@H](CCC2)C)(C=C1C(O)(C)C)C)[H]
Compound: Davanone
SMILES: O1C(CCC1(C)C=C)C(C)C(=O)CC=C(C)C
Compound: Dihydro-alpha-santalic acid
SMILES: OC(=O)C(CCCC1(C2(C3C2CC1C3)C)C)C
Compound: Tuberonone
SMILES: O[C@@H]1C[C@H]([C@]2([C@@](CC[C@@H]2C(=O)C)(C1=C)[H])[H])C(C)C
Compound: Humulene diepoxide A
SMILES: O1C2([C@]1(CC(C=CCC3(O[C@]3(CC2)[H])C)(C)C)[H])C
Compound: Butyl isopropyl disulfide
SMILES: S(SC(C)C)CCCC
Compound: Butyl propyl disulfide
SMILES: S(SCCC)CCCC
Compound: 2-O-Methyl-D-xylose
SMILES: O[C@@H]([C@H](O)CO)[C@@H](OC)C=O
Compound: 1-(Methylthio)-1-hexanethiol
SMILES: S(C(S)CCCCC)C
Compound: Petasinine
SMILES: O([C@@H]1[C@@H]([C@]2(N(C1)CCC2)[H])CO)C(=O)/C(/C)=C\C
Compound: 3alpha-Tigloyloxytropane N-oxide
SMILES: [O-][N+]1(C2CCC1CC(OC(=O)/C(/C)=C/C)C2)C
Compound: Obtustyrene
SMILES: O(C1=C(C/C=C/C2=CC=CC=C2)C=CC(O)=C1)C
Compound: Noradrenochrome
SMILES: OC1C=2C(=NC1)CC(=O)C(=O)C2
Compound: (E)-3,5-Dimethoxystilbene
SMILES: O(C1=CC(=CC(OC)=C1)/C=C/C2=CC=CC=C2)C
Compound: 1-Acetoxy-4,6-tetradecadiene-8,10,12-triyne
SMILES: O(CCC/C=C/C=C/C#CC#CC#CC)C(=O)C
Compound: Phenethyl phenylacetate
SMILES: O(CCC1=CC=CC=C1)C(=O)CC2=CC=CC=C2
Compound: 3-Pyridinebutanoic acid
SMILES: OC(=O)CCCC=1C=CC=NC1
Compound: Mukonidine
SMILES: OC=1C=C2NC=3C(C2=CC1C(OC)=O)=CC=CC3
Compound: Koeniginequinone A
SMILES: O(C1=CC=2NC3=C(C2C=C1)C(=O)C(=CC3=O)C)C
Compound: norsalsolinol
SMILES: OC1=C(O)C=C2CNCCC2=C1
Compound: N(6)-acetyl-N(6)-hydroxy-L-lysine
SMILES: CC(=O)N(O)CCCC[C@H](N)C(O)=O
Compound: Gentiatibetine
SMILES: O1C(O)C2=C(CC1)C=CN=C2C
Compound: Ethyl 2-aminobenzoate
SMILES: O(C(=O)C=1C(N)=CC=CC1)CC
Compound: Dioscoretine
SMILES: OC1(C2CCC(N(C2)C)C1)CC(CC(O)=O)C
Compound: 1-Phenyl-6,7-dihydroxy-isochroman
SMILES: O1CC=2C(CC1)=CC(O)=C(O)C2C3=CC=CC=C3
Compound: Phenethyl salicylate
SMILES: O(CCC1=CC=CC=C1)C(=O)C=2C(O)=CC=CC2
Compound: 2,3-Dihydroxy-1,3-diphenyl-1-propanone
SMILES: OC(C(O)C(=O)C1=CC=CC=C1)C2=CC=CC=C2
Compound: Guaicyl phenylacetate
SMILES: O(C=1C(OC)=CC=CC1)C(=O)CC2=CC=CC=C2
Compound: Citrubuntin
SMILES: O1C=2C(=CC(=C(OC)C2)/C=C/C(C)=C)C=CC1=O
Compound: 3,4-Dihydroxyphenylacetone
SMILES: OC=1C=C(CC(=O)C)C=CC1O
Compound: Methyl 2-methoxybenzoate
SMILES: O(C=1C(=CC=CC1)C(OC)=O)C
Compound: Ipomeanine
SMILES: O1C=C(C(=O)CCC(=O)C)C=C1
Compound: Lysyl-Valine
SMILES: O=C(NC(C(C)C)C(O)=O)C(N)CCCCN
Compound: 4-Methoxybenzyl formate
SMILES: O(C1=CC=C(COC=O)C=C1)C
Compound: 3-Hydroxy-1-(4-hydroxyphenyl)-1-propanone
SMILES: OCCC(=O)C1=CC=C(O)C=C1
Compound: ethyl 3-(2-furyl)acrylate
SMILES: [H]C(=C([H])C1=CC=CO1)C(=O)OCC
Compound: 3,5-Dimethoxybenzaldehyde
SMILES: O(C1=CC(OC)=CC(=C1)C=O)C
Compound: Methyl 1-(methylthio)propyl disulfide
SMILES: S(C(SSC)CC)C
Compound: Ethyl 1-(methylthio)ethyl disulfide
SMILES: S(SCC)C(SC)C
Compound: Ethyl (ethylthio)methyl disulfide
SMILES: S(CC)CSSCC
Compound: 1-(Ethylthio)ethyl methyl disulfide
SMILES: S(C(SSC)C)CC
Compound: cystine
SMILES: NC(CSSCC(N)C(O)=O)C(O)=O
Compound: cyclic 6-Hydroxymelatonin
SMILES: O(C=1C=C2C=3CCN(C3NC2=CC1O)C(=O)C)C
Compound: Neoherculin
SMILES: O=C(NCC(C)C)/C=C/CC\C=C/C=C/C=C\C
Compound: 1-(5-Methyl-3-pyridinyl)-1-decanone
SMILES: O=C(CCCCCCCCC)C=1C=C(C=NC1)C
Compound: Thermophillin
SMILES: O(C=1C(=O)C=C(OC)C(=O)C1)C
Compound: 4-Ipomeanol
SMILES: OC(CCC(=O)C=1C=COC1)C
Compound: 1-Ipomeanol
SMILES: OC(CCC(=O)C)C=1C=COC1
Compound: Epoxyoxophorone
SMILES: O1C2(C1C(=O)CC(C2=O)(C)C)C
Compound: Ethyl 2-furanpropionate
SMILES: O1C(CCC(OCC)=O)=CC=C1
Compound: cyclic 3-Hydroxymelatonin
SMILES: OC12C(N(CC1)C(=O)C)NC3=C2C=C(OC)C=C3
Compound: (4-Hydroxy-3-methoxyphenyl)ethanol
SMILES: O(C=1C=C(CCO)C=CC1O)C
Compound: bergaptol
SMILES: Oc1c2ccoc2cc2oc(=O)ccc12
Compound: 2-Oxomelatonin
SMILES: O=C1NC2=C(C1CCNC(=O)C)C=C(OC)C=C2
Compound: Cysteinyl-Glutamine
SMILES: SCC(N)C(=O)NC(CCC(=O)N)C(O)=O
Compound: Cysteinyl-Gamma-glutamate
SMILES: SCC(N)C(=O)NC(=O)CCC(N)C(O)=O
Compound: Glutaminyl-Cysteine
SMILES: SCC(NC(=O)C(N)CCC(=O)N)C(O)=O
Compound: Desmethylnortriptyline
SMILES: NCCC=C1C=2C(CCC=3C1=CC=CC3)=CC=CC2
Compound: Benzyl methyl disulfide
SMILES: S(SC)CC1=CC=CC=C1
Compound: 2,5-Dimethyl-3-furanthiol acetate
SMILES: S(C1=C(OC(=C1)C)C)C(=O)C
Compound: S-(2-Furanylmethyl) propanethioate
SMILES: S(CC=1OC=CC1)C(=O)CC
Compound: Furaneol acetate
SMILES: O1C(C(=O)C(OC(=O)C)=C1C)C
Compound: Herierin III
SMILES: O1C(=C(C(=O)C=C1CO)CO)C
Compound: D-glyceraldehyde
SMILES: [H]C(=O)[C@H](O)CO
Compound: Herierin IV
SMILES: O1C(=CC(=O)C(C(O)C)=C1)CO
Compound: 4-Coumaroyl-2-hydroxyputrescine
SMILES: OC(CCN)CNC(=O)/C=C/C1=CC=C(O)C=C1
Compound: cis-3-Hexenyl pyruvate
SMILES: O(CC/C=C\CC)C(=O)C(=O)C
Compound: 3-Hydroxymelatonin
SMILES: OC1(CNC2=C1C=C(OC)C=C2)CCNC(=O)C
Compound: 8,11-Heptadecadienal
SMILES: O=CCCCCCCC=CCC=CCCCCC
Compound: Zileuton sulfoxide
SMILES: S1(=O)C(C(N(O)C(=O)N)C)=CC=2C1=CC=CC2
Compound: trans-3-Octenedioic acid
SMILES: OC(=O)CCC/C=C/CC(O)=O
Compound: 3-Isopropenylpentanedioic acid
SMILES: OC(=O)CC(CC(O)=O)C(C)=C
Compound: Ethyl 2,4-dioxohexanoate
SMILES: O(CC)C(=O)C(=O)CC(=O)CC
Compound: L-prolyl-L-glycine
SMILES: O=C(NCC(O)=O)C1NCCC1
Compound: isovitexin 2''-O-beta-D-glucoside
SMILES: OC[C@H]1OC(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c(O)cc3oc(cc(=O)c3c2O)-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
Compound: 2-Ethoxynaphthalene
SMILES: O(C1=CC=2C(C=C1)=CC=CC2)CC
Compound: Cinnamylideneacetone
SMILES: O=C(\C=C\C=C\C1=CC=CC=C1)C
Compound: S-(3-Methyl-2-butenyl) 2-methylpropanethioate
SMILES: S(C(=O)C(C)C)CC=C(C)C
Compound: Allyl thiohexanoate
SMILES: S(C(=O)CCCCC)CC=C
Compound: 2,4-Dimethyl-4-nonanol
SMILES: OC(CC(C)C)(CCCCC)C
Compound: 2,5-Dimethyl-3-(methyldithio)furan
SMILES: S(SC)C1=C(OC(=C1)C)C
Compound: Dimethyl 2-oxoglutarate
SMILES: O(C(=O)CCC(=O)C(OC)=O)C
Compound: dimethyl 3-oxopentanedioate
SMILES: O(C(=O)CC(=O)CC(OC)=O)C
Compound: Ethyladipic acid
SMILES: OC(=O)C(CCCC(O)=O)CC
Compound: Kessyl glycol
SMILES: O1C2(C3C(CC(C1(C)C)C(O)C2)C(CC3O)C)C
Compound: 3-hydroxy-L-kynurenine
SMILES: C1(C(C[C@@H](C(=O)O)N)=O)=CC=CC(=C1N)O
Compound: 5-Acetoxydihydrotheaespirane
SMILES: O1C2(C(CCCC2(OC(=O)C)C)(C)C)CCC1C
Compound: 1-Hydroxy-3-methoxy-10-methylacridone
SMILES: O(C1=CC=2N(C=3C(C(=O)C2C(O)=C1)=CC=CC3)C)C
Compound: Clausine L
SMILES: O(C=1C=C2NC=3C(C2=CC1C(OC)=O)=CC=CC3)C
Compound: Berteroin
SMILES: S(CCCCCN=C=S)C
Compound: Mukonine
SMILES: O(C=1C=2NC=3C(C2C=C(C1)C(OC)=O)=CC=CC3)C
Compound: D-N-(Carboxyacetyl)alanine
SMILES: OC(=O)C(NC(=O)CC(O)=O)C
Compound: Methyl 6-methoxy-9H-carbazole-3-carboxylate
SMILES: O(C1=CC=2C3=C(NC2C=C1)C=CC(=C3)C(OC)=O)C
Compound: 1,6-Dimethoxy-9H-carbazole-3-carboxaldehyde
SMILES: O(C=1C=2NC3=C(C2C=C(C1)C=O)C=C(OC)C=C3)C
Compound: L-2-Amino-3-(oxalylamino)propanoic acid
SMILES: OC(=O)C(N)CNC(=O)C(O)=O
Compound: 10-Hydroxy-2,8-decadiene-4,6-diynoic acid
SMILES: OC/C=C\C#CC#C\C=C\C(O)=O
Compound: porphobilinogen
SMILES: NCc1[nH]cc(CCC(O)=O)c1CC(O)=O
Compound: 1,4,5-Naphthalenetriol
SMILES: OC1=C2C(=C(O)C=C1)C=CC=C2O
Compound: 7-Hydroxy-6-methyl-2H-1-benzopyran-2-one
SMILES: O1C2=C(C=C(C(O)=C2)C)C=CC1=O
Compound: 3-(3,4-Methylenedioxyphenyl)propenal
SMILES: O1C2=C(OC1)C=CC(=C2)/C=C\C=O
Compound: L-3-Amino-2-(oxalylamino)propanoic acid
SMILES: OC(=O)C(NC(=O)C(O)=O)CN
Compound: 2,3-Dimethyl-3-hydroxyglutaric acid
SMILES: OC(C(C)C(O)=O)(CC(O)=O)C
Compound: Cycloalliin
SMILES: S1(=O)CC(NC(C1)C(O)=O)C
Compound: (R)C(S)S-Alliin
SMILES: S(=O)(CC(N)C(O)=O)CC=C
Compound: Tetrahydroneopterin
SMILES: OC(C1NC2=C(NC1)N=C(NC2=O)N)C(O)CO
Compound: 4-Acetyl-2(3H)-benzoxazolone
SMILES: O1C=2C(NC1=O)=C(C=CC2)C(=O)C
Compound: 1-Isothiocyanato-3-phenylpropane
SMILES: S=C=NCCCC1=CC=CC=C1
Compound: 5'-O-beta-D-glucosylpyridoxine
SMILES: Cc1ncc(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(CO)c1O
Compound: 4,7-Dihydroxy-2H-1-benzopyran-2-one
SMILES: O1C2=C(C(O)=CC1=O)C=CC(O)=C2
Compound: Melizame
SMILES: O(C=1C=C(O)C=CC1)C2=NNN=N2
Compound: Methylthiomethyl 2-methylbutanethiolate
SMILES: S(C(=O)C(CC)C)CSC
Compound: Phenylmethyl 2-methylpropanoate
SMILES: O(C(=O)C(C)C)CC1=CC=CC=C1
Compound: Phenylmethyl butanoate
SMILES: O(CC1=CC=CC=C1)C(=O)CCC
Compound: 2-Phenylethyl propanoate
SMILES: O(CCC1=CC=CC=C1)C(=O)CC
Compound: alpha,alpha-Dimethylphenethyl formate
SMILES: O(C(CC1=CC=CC=C1)(C)C)C=O
Compound: Methyl 4-phenylbutanoate
SMILES: O(C(=O)CCCC1=CC=CC=C1)C
Compound: 2-Methylphenyl 2-methylpropanoate
SMILES: O(C(=O)C(C)C)C=1C(=CC=CC1)C
Compound: p-Tolyl isobutyrate
SMILES: O(C(=O)C(C)C)C1=CC=C(C=C1)C
Compound: GDP-D-glucose
SMILES: Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O
Compound: 3-(2-Hydroxy-4-methylphenyl)-2-butanone
SMILES: OC1=C(C(C)C(=O)C)C=CC(=C1)C
Compound: 1-Phenylethyl propanoate
SMILES: O(C(C1=CC=CC=C1)C)C(=O)CC
Compound: Osmorhizole
SMILES: O(C1=C(CC=C)C=CC(OC)=C1)C
Compound: Ethyl 3-phenylpropanoate
SMILES: O(C(=O)CCC1=CC=CC=C1)CC
Compound: Propyl phenylacetate
SMILES: O(CCC)C(=O)CC1=CC=CC=C1
Compound: Isopropyl phenylacetate
SMILES: O(C(C)C)C(=O)CC1=CC=CC=C1
Compound: 2-Ethoxy-5-(1-propenyl)phenol
SMILES: O(C1=C(O)C=C(C=C1)/C=C/C)CC
Compound: Methional diethyl acetal
SMILES: S(CCC(OCC)OCC)C
Compound: gamma-L-Glutamyl-L-pipecolic acid
SMILES: O=C(N1C(CCCC1)C(O)=O)CCC(N)C(O)=O
Compound: (2S,2'S)-Pyrosaccharopine
SMILES: O=C1N(C(CC1)C(O)=O)CCCCC(N)C(O)=O
Compound: 17-O-acetylnorajmaline
SMILES: [H][C@@]12C[C@H]3[C@H](CC)[C@@H](O)N1[C@H]1C[C@@]4([C@H](OC(C)=O)C31)c1ccccc1N[C@@]24[H]
Compound: (R)C(R)S-S-Propylcysteine sulfoxide
SMILES: S(=O)(CC(N)C(O)=O)CCC
Compound: Falcarinolone
SMILES: OC(/C=C\CCCCCCC)C#CC#CC(=O)C=C
Compound: Ginsenoyne E
SMILES: O1C(C1CC#CC#CC(=O)C=C)CCCCCCC
Compound: 1-(4-Methoxyphenyl)-2-nitroethylene
SMILES: O(C1=CC=C(C=C1)/C=C/[N+]([O-])=O)C
Compound: Ginsenoyne A
SMILES: O1C(C1CC#CC#CC(O)C=C)CCCCCC=C
Compound: Flavidulol B
SMILES: O(C1=C2CC(C(CC2=C(O)C=C1)(C)C=C)C(C)=C)C
Compound: Flavidulol A
SMILES: O(C1=C2C(CC(=CCCC(=CC2)C)C)=C(O)C=C1)C
Compound: (all-E)-1,8,10-Heptadecatriene-4,6-diyne-3,12-diol
SMILES: OC(CCCCC)/C=C/C=C/C#CC#CC(O)C=C
Compound: 1-(Methylthio)ethyl 2-propenyl disulfide
SMILES: S(C(SSCC=C)C)C
Compound: Fumarycarnitine
SMILES: O([C@H](C[N+](C)(C)C)CC([O-])=O)C(=O)/C=C/C(O)=O
Compound: 3-(4-hydroxyphenyl)lactic acid
SMILES: OC(Cc1ccc(O)cc1)C(O)=O
Compound: Hydroxyprolyl-Gamma-glutamate
SMILES: OC1CC(NC1)C(=O)NC(=O)CCC(N)C(O)=O
Compound: Osmaronin
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC/C(/C)=C\C#N)CO
Compound: Isoleucyl-Lysine
SMILES: O=C(NC(CCCCN)C(O)=O)C(N)C(CC)C
Compound: 3-(3,5-Dihydroxyphenyl)-2-propenoic acid
SMILES: OC1=CC(=CC(O)=C1)/C=C\C(O)=O
Compound: Adrenochrome o-semiquinone
SMILES: OC1CN(C=2C1=CC(O)=C(O)C2)C
Compound: Dihydroxyacetone (dimer)
SMILES: O1C(O)(COC(O)(C1)CO)CO
Compound: 4-Ethoxy-3-methoxybenzaldehyde
SMILES: O(C1=C(OC)C=C(C=C1)C=O)CC
Compound: 1-(2,4-Dihydroxyphenyl)-1-butanone
SMILES: O=C(CCC)C1=C(O)C=C(O)C=C1
Compound: Benzaldehyde glyceryl acetal
SMILES: O1C(OCC(O)C1)C2=CC=CC=C2
Compound: Ethyl p-anisate
SMILES: O(C(=O)C1=CC=C(OC)C=C1)CC
Compound: Propyl 2-furanacrylate
SMILES: O(CCC)C(=O)/C=C\C=1OC=CC1
Compound: 3-(3-Hydroxyphenyl)-2-methylpropionic acid
SMILES: OC(=O)C(CC1=CC(O)=CC=C1)C
Compound: Gamma glutamyl ornithine
SMILES: O=C(N[C@@H](CCCN)C(O)=O)[C@@H](N)CCC(O)=O
Compound: Aspartylysine
SMILES: OC(=O)[C@@H](NC(=O)C[C@H](N)C(O)=O)CCCCN
Compound: 4,6,7-Trihydroxy-1,2,3,4-tetrahydroisoquinoline
SMILES: OC1C=2C(CNC1)=CC(O)=C(O)C2
Compound: Dipropyl trisulfide
SMILES: S(SSCCC)CCC
Compound: Ethyl 1-(ethylthio)ethyl disulfide
SMILES: S(C(SSCC)C)CC
Compound: Ethyl 1-(methylthio)propyl disulfide
SMILES: S(SCC)C(SC)CC
Compound: 1,1'-Thiobis-1-propanethiol
SMILES: S(C(S)CC)C(S)CC
Compound: 3-Hydroxyphenyllactate
SMILES: OC(C(O)C(O)=O)C1=CC=CC=C1
Compound: N-(Heptan-4-yl)benzo[d][1,3]dioxole-5-carboxamide
SMILES: O1C=2C=C(C(=O)NC(CCC)CCC)C=CC2OC1
Compound: Maltol propionate
SMILES: O(C1=C(OC=CC1=O)C)C(=O)CC
Compound: 2',4'-Dihydroxy-6'-methoxyacetophenone
SMILES: O(C=1C(=C(O)C=C(O)C1)C(=O)C)C
Compound: demethylmaprotiline
SMILES: NCCCC12CCC(C=3C1=CC=CC3)C=4C2=CC=CC4
Compound: di-Hydroxymelatonin
SMILES: OC1=C2C(CCNC(=O)C)=CNC2=CC(O)=C1OC
Compound: 8-Hydroxythioguanine
SMILES: S=C1N=C(NC=2NC(=O)NC21)N
Compound: Phenylalanyl-Valine
SMILES: O=C(NC(C(C)C)C(O)=O)C(N)CC1=CC=CC=C1
Compound: 1,7-Diphenyl-4-hepten-3-one
SMILES: O=C(CCC1=CC=CC=C1)\C=C\CCC2=CC=CC=C2
Compound: Methyl 1-(methylsulfinyl)propyl disulfide
SMILES: S(=O)(C(SSC)CC)C
Compound: (E,E)-1,7-Diphenyl-4,6-heptadien-3-ol
SMILES: OC(CCC1=CC=CC=C1)/C=C/C=C\C2=CC=CC=C2
Compound: (S)-1-pyrroline-5-carboxylate
SMILES: [O-]C(=O)[C@@H]1CCC=N1
Compound: Shyobunyl acetate
SMILES: O(C1C(CCC(C1C(C)=C)(C)C=C)C(C)C)C(=O)C
Compound: Guaiol acetate
SMILES: O(C([C@]1(CC2=C([C@H](CC1)C)CC[C@@H]2C)[H])(C)C)C(=O)C
Compound: Methyl 2,4,6-trihydroxybenzoate
SMILES: OC1=C(C(O)=CC(O)=C1)C(OC)=O
Compound: alpha-Caryophyllene alcohol acetate
SMILES: O(C1C2(C3C(C1(CCC2)C)CC(C3)(C)C)C)C(=O)C
Compound: beta-Caryophyllene alcohol acetate
SMILES: O(C12C3C(C(C3)(C)C)CCC(C1)(CCC2)C)C(=O)C
Compound: Nerolidyl acetate
SMILES: O(C(CC/C=C(/CCC=C(C)C)\C)(C)C=C)C(=O)C
Compound: (1'R)-Nepetalic acid
SMILES: OC(=O)C1C(CCC1C)C(C)C=O
Compound: Phenylalanyl-Threonine
SMILES: OC(C(NC(=O)C(N)CC1=CC=CC=C1)C(O)=O)C
Compound: 5-Butyltetrahydro-2-oxo-3-furancarboxylic acid
SMILES: O1C(CC(C1=O)C(O)=O)CCCC
Compound: Alanyl-Proline
SMILES: O=C(N1C(CCC1)C(O)=O)C(N)C
Compound: (E)-2-Tridecene-4,6,8-triyn-1-ol
SMILES: OC/C=C/C#CC#CC#CCCCC
Compound: (all-E)-3,5,7-Tridecatriene-9,11-diyn-1-ol
SMILES: OCC/C=C/C=C\C=C/C#CC#CC
Compound: 9-Octadecenal
SMILES: O=CCCCCCCC\C=C\CCCCCCCC
Compound: 2-Tetradecylcyclobutanone
SMILES: O=C1C(CC1)CCCCCCCCCCCCCC
Compound: (Z)-1-(Methylthio)-5-phenyl-1-penten-3-yne
SMILES: S(/C=C\C#CCC1=CC=CC=C1)C
Compound: N-(2,5-Dihydroxyphenyl)pyridinium(1+)
SMILES: OC1=C([N+]2=CC=CC=C2)C=C(O)C=C1
Compound: cis- and trans-Ethyl 2,4-dimethyl-1,3-dioxolane-2-acetate
SMILES: O1C(OCC1C)(CC(OCC)=O)C
Compound: (-)-Dioxibrassinin
SMILES: S(C(=S)NCC1(O)C=2C(NC1=O)=CC=CC2)C
Compound: Butyl ethyl malonate
SMILES: O(CCCC)C(=O)CC(OCC)=O
Compound: Diethyl methylsuccinate
SMILES: O(C(=O)C(CC(OCC)=O)C)CC
Compound: allocryptopine
SMILES: COc1ccc2CC(=O)c3cc4OCOc4cc3CCN(C)Cc2c1OC
Compound: Cysteinyl-Phenylalanine
SMILES: SCC(N)C(=O)NC(CC1=CC=CC=C1)C(O)=O
Compound: Phenylalanyl-Cysteine
SMILES: SCC(NC(=O)C(N)CC1=CC=CC=C1)C(O)=O
Compound: Coumarin-4-carboxylic acid
SMILES: O1C=2C(C(=CC1=O)C(O)=O)=CC=CC2
Compound: 8H-1,3-Dioxolo[4,5-h][1]benzopyran-8-one
SMILES: O1C=2C=3OC(=O)C=CC3C=CC2OC1
Compound: 6-Formylumbelliferone
SMILES: O1C=2C(=CC(=C(O)C2)C=O)C=CC1=O
Compound: Glycerol-phosphate
SMILES: P(O)(O)(O)=O.OC(CO)CO
Compound: 5-(Methylthio)-2-[(methylthio)methyl]-2-pentenal
SMILES: S(CC/C=C(/CSC)\C=O)C
Compound: 2-Hydroxy-2-(2-oxopropyl)butanedioic acid
SMILES: OC(CC(=O)C)(CC(O)=O)C(O)=O
Compound: Ethyl 4-(acetylthio)butyrate
SMILES: S(CCCC(OCC)=O)C(=O)C
Compound: Tyrosyl-Serine
SMILES: O=C(NC(CO)C(O)=O)C(N)CC1=CC=C(O)C=C1
Compound: 5-O-(indol-3-ylacetyl)-myo-inositol D-galactoside
SMILES: OC[C@H]1OC(O[C@@H]2[C@@H](O)[C@H](O)[C@H](O)[C@H](OC(=O)Cc3c[nH]c4ccccc34)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
Compound: Methyl (Z,Z)-10-hydroxy-2,8-decadiene-4,6-diynoate
SMILES: O(C(=O)/C=C\C#CC#C/C=C\CO)C
Compound: 7-Hydroxy-2,5-dimethyl-4H-1-benzopyran-4-one
SMILES: O1C2=C(C(=CC(O)=C2)C)C(=O)C=C1C
Compound: Avenalumic acid
SMILES: OC1=CC=C(C=C1)/C=C/C=C/C(O)=O
Compound: (S)-2,3-Dihydro-5-hydroxy-2-methyl-1,4-naphthoquinone
SMILES: O=C1C(CC(=O)C2=C1C=CC=C2O)C
Compound: Dihydro-6-isopropyl-2,4-dimethyl-4H-1,3,5-dithiazine
SMILES: S1C(NC(SC1C)C)C(C)C
Compound: Dihydro-4,6-dimethyl-2-(1-methylethyl)-4H-1,3,5-dithiazine
SMILES: S1C(SC(NC1C)C)C(C)C
Compound: 2-(4-Methyl-5-thiazolyl)ethyl octanoate
SMILES: S1C(CCOC(=O)CCCCCCC)=C(N=C1)C
Compound: N-[(Ethoxycarbonyl)methyl)-p-menthane-3-carboxamide
SMILES: O=C(NCC(OCC)=O)C1C(CCC(C1)C)C(C)C
Compound: (Z)-5-[(5-Methyl-2-thienyl)methylene]-2(5H)-furanone
SMILES: S1C(=CC=C1C)/C=C\2/OC(=O)C=C2
Compound: 8-Hydroxy-7-methoxy-2H-1-benzopyran-2-one
SMILES: O1C2=C(C=CC(OC)=C2O)C=CC1=O
Compound: 2-(Methylthiomethyl)-3-phenyl-2-propenal
SMILES: S(CC(=CC1=CC=CC=C1)C=O)C
Compound: Allyl phenoxyacetate
SMILES: O(C1=CC=CC=C1)CC(OCC=C)=O
Compound: Ethyl phenylglycidate
SMILES: O1C(C1C(OCC)=O)C2=CC=CC=C2
Compound: Isomyristicin
SMILES: O1C2=C(OC1)C=C(C=C2OC)/C=C/C
Compound: (Z)-4-Methoxy-6-(1-propenyl)-1,3-benzodioxole
SMILES: O1C2=C(OC1)C=C(C=C2OC)/C=C\C
Compound: Isoeugenol formate
SMILES: O(C=1C=C(C=CC1OC=O)/C=C\C)C
Compound: Eugenyl formate
SMILES: O(C=1C=C(CC=C)C=CC1OC=O)C
Compound: Ethyl 3-oxo-3-phenylpropanoate
SMILES: O(C(=O)CC(=O)C1=CC=CC=C1)CC
Compound: Benzyl acetoacetate
SMILES: O(CC1=CC=CC=C1)C(=O)CC(=O)C
Compound: 1'-Hydroxychavicol acetate
SMILES: OC(C1=CC=C(OC(=O)C)C=C1)C=C
Compound: 4-(3,4-Methylenedioxyphenyl)-2-butanone
SMILES: O1C=2C=C(CCC(=O)C)C=CC2OC1
Compound: 4-Anilino-4-oxobutanoic acid
SMILES: O=C(NC1=CC=CC=C1)CCC(O)=O
Compound: S-Acetyl dihydroasparagusic acid
SMILES: S(CC(CS)C(O)=O)C(=O)C
Compound: (2S,4R)-4-(9H-Pyrido[3,4-b]indol-1-yl)-1,2,4-butanetriol
SMILES: OC(CC(O)CO)C1=NC=CC2=C1NC=3C2=CC=CC3
Compound: Methyl 1-(1-propenylthio)propyl disulfide
SMILES: S(C(SSC)CC)/C=C/C
Compound: (-)-1-(Methylthio)propyl 1-propenyl disulfide
SMILES: S(C(SS/C=C/C)CC)C
Compound: Piperonyl acetate
SMILES: O1C2=C(OC1)C=CC(=C2)COC(=O)C
Compound: Meconine
SMILES: O1CC2=C(C(OC)=C(OC)C=C2)C1=O
Compound: 3-(2-Hydroxy-3-methoxyphenyl)-2-propenoic acid
SMILES: O(C=1C(O)=C(C=CC1)/C=C/C(O)=O)C
Compound: Linalyl phenylacetate
SMILES: O(C(CCC=C(C)C)(C)C=C)C(=O)CC1=CC=CC=C1
Compound: N(5)-ethyl-L-glutamine
SMILES: C(=O)([C@H](CCC(NCC)=O)N)O
Compound: Geranyl phenylacetate
SMILES: O(C\C=C(\CCC=C(C)C)/C)C(=O)CC1=CC=CC=C1
Compound: Mytilitol
SMILES: OC1([C@@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O)C
Compound: (E,E)-Piperlonguminine
SMILES: O1C2=C(OC1)C=CC(=C2)/C=C/C=C/C(=O)NCC(C)C
Compound: (2E)-Piperamide-C5:1
SMILES: O=C(N1CCCC1)/C=C/CCC2=CC=3OCOC3C=C2
Compound: alpha-Terpinyl anthranilate
SMILES: O(C(C1CCC(=CC1)C)(C)C)C(=O)C=2C(N)=CC=CC2
Compound: 2,5-Dimethoxy-4-(2-propenyl)phenol
SMILES: O(C=1C(CC=C)=CC(OC)=C(O)C1)C
Compound: 4-Methoxybenzyl propanoate
SMILES: O(CC1=CC=C(OC)C=C1)C(=O)CC
Compound: Isobutyl salicylate
SMILES: O(CC(C)C)C(=O)C=1C(O)=CC=CC1
Compound: 2,6-Dimethoxy-4-(1-propenyl)phenol
SMILES: O(C1=CC(=CC(OC)=C1O)/C=C/C)C
Compound: Butyl salicylate
SMILES: O(CCCC)C(=O)C=1C(O)=CC=CC1
Compound: cis-caffeic acid
SMILES: OC(=O)\C=C/c1ccc(O)c(O)c1
Compound: 5-Hydroxy-2-benzyl-1,3-dioxane
SMILES: O1C(OCC(O)C1)CC2=CC=CC=C2
Compound: 2-Benzyl-5-hydroxymethyl-1,3-dioxolane
SMILES: O1C(COC1CC2=CC=CC=C2)CO
Compound: [2-(2-Methylphenyl)-1,3-dioxolan-4-yl]methanol
SMILES: O1C(COC1C=2C(=CC=CC2)C)CO
Compound: [2-(3-Methylphenyl)-1,3-dioxolan-4-yl]methanol
SMILES: O1C(COC1C=2C=C(C=CC2)C)CO
Compound: [2-(4-Methylphenyl)-1,3-dioxolan-4-yl]methanol
SMILES: O1C(COC1C2=CC=C(C=C2)C)CO
Compound: 2-(2-Methylphenyl)-1,3-dioxan-5-ol
SMILES: O1C(OCC(O)C1)C=2C(=CC=CC2)C
Compound: 2-(3-Methylphenyl)-1,3-dioxan-5-ol
SMILES: O1C(OCC(O)C1)C=2C=C(C=CC2)C
Compound: 2-(4-Methylphenyl)-1,3-dioxan-5-ol
SMILES: O1C(OCC(O)C1)C2=CC=C(C=C2)C
Compound: N-methyl-4,6,7-trihydroxy-1,2,3,4-tetrahydroisoquinoline
SMILES: OC1CN(CC=2C1=CC(O)=C(O)C2)C
Compound: (1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid
SMILES: OC(=O)C1(NC(CC2=C1NC=3C2=CC=CC3)C(O)=O)C
Compound: (R)-prunasin
SMILES: OC[C@H]1O[C@@H](O[C@@H](C#N)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
Compound: 3-Methoxy-4,5-methylenedioxybenzoic acid
SMILES: O1C2=C(OC1)C=C(C=C2OC)C(O)=O
Compound: 1-(Methylthio)propyl propyl disulfide
SMILES: S(SCCC)C(SC)CC
Compound: Ethyl 1-(ethylthio)propyl disulfide
SMILES: S(C(SSCC)CC)CC
Compound: 1,9-Dimethyluric acid
SMILES: O=C1N(C(=O)NC=2N(C(=O)NC21)C)C
Compound: 7,9-Dimethyluric acid
SMILES: O=C1N(C=2NC(=O)NC(=O)C2N1C)C
Compound: 4,5-Dihydropiperlonguminine
SMILES: O1C=2C=C(CC/C=C/C(=O)NCC(C)C)C=CC2OC1
Compound: 3,9-Dimethyluric acid
SMILES: O=C1N(C=2N(C(=O)NC(=O)C2N1)C)C
Compound: Maltyl isobutyrate
SMILES: O(C(=O)C(C)C)C1=C(OC=CC1=O)C
Compound: (S)-Batatic acid
SMILES: OC(=O)C(CCC(=O)C=1C=COC1)C
Compound: 1-(2,4,5-Trihydroxyphenyl)-1-butanone
SMILES: O=C(CCC)C=1C(O)=CC(O)=C(O)C1
Compound: 3-methyloxindole
SMILES: C1=2C(C(C)C(N1)=O)=CC=CC2
Compound: 2-Hydroxy-3-(4-methoxyphenyl)propanoic acid
SMILES: OC(CC1=CC=C(OC)C=C1)C(O)=O
Compound: (S)-2-(4-Methoxyphenoxy)propanoic acid
SMILES: O(C(C)C(O)=O)C1=CC=C(OC)C=C1
Compound: 4-Hydroxy-6-methyl-3-(1-oxobutyl)-2H-pyran-2-one
SMILES: O1C(=O)C(C(=O)CCC)=C(O)C=C1C
Compound: 3-(3-Hydroxyphenyl)-2-methyllactic acid
SMILES: OC(CC1=CC(O)=CC=C1)(C)C(O)=O
Compound: 3-(3,4-Dihydroxyphenyl)-2-methylpropionic acid
SMILES: OC(=O)C(CC1=CC(O)=C(O)C=C1)C
Compound: N-lactoyl-Tryptophan
SMILES: OC(=O)[C@@H](NC(=O)C(O)C)CC=1C=2C(NC1)=CC=CC2
Compound: N-Desmethylterbinafine
SMILES: N(CC=1C=2C(C=CC1)=CC=CC2)C/C=C/C#CC(C)(C)C
Compound: Graveolinine
SMILES: O1C=2C=C(C3=NC=4C(C(OC)=C3)=CC=CC4)C=CC2OC1
Compound: Avenalumin II
SMILES: O1C(=NC=2C(=CC=CC2)C1=O)\C=C\C3=CC(OC)=CC=C3
Compound: (E,E)-N-4-Methoxystyrylcinnamide
SMILES: O(C1=CC=C(C=C1)/C=C\NC(=O)/C=C\C2=CC=CC=C2)C
Compound: Koenine
SMILES: O1C(C=CC=2C=3NC4=C(C3C=C(C12)C)C=C(O)C=C4)(C)C
Compound: 3-Hydroxy-4-methoxymandelate
SMILES: O[C@H](C1=CC(O)=C(OC)C=C1)C(O)=O
Compound: (R)-Roemerine
SMILES: O1C=2C3=C4C(N(CCC4=CC2OC1)C)CC=5C3=CC=CC5
Compound: 4-Methyldibenzothiophene
SMILES: S1C=2C(C=3C1=CC=CC3)=CC=CC2C
Compound: z-Clausenamide
SMILES: OC1C(C=2C(C=CN(C1=O)C)=CC=CC2)C3=CC=CC=C3
Compound: Cycloclausenamide
SMILES: O1C2C(C(N(C2=O)C)C1C3=CC=CC=C3)C4=CC=CC=C4
Compound: Homoclausenamide
SMILES: OC1C(C(=CN(C1=O)C)C2=CC=CC=C2)C3=CC=CC=C3
Compound: 4-[(2-Furanylmethyl)thio]-2-pentanone
SMILES: S(C(CC(=O)C)C)CC=1OC=CC1
Compound: Murrayamine A
SMILES: O1C(C=CC=2C=3NC4=C(C3C=C(C12)C)C=CC(O)=C4)(C)C
Compound: 3-(2-Furanyl)-2-phenyl-2-propenal
SMILES: O1C(/C=C(\C2=CC=CC=C2)/C=O)=CC=C1
Compound: L-xylulose
SMILES: OC[C@H](O)[C@@H](O)C(=O)CO
Compound: N-Methyl-N-(2-phenylethenyl)-3-phenyl-2-oxiranecarboxamide
SMILES: O1C(C1C(=O)N(C)/C=C/C2=CC=CC=C2)C3=CC=CC=C3
Compound: N-[(4-Hydroxy-3-methoxyphenyl)methyl]octanamide
SMILES: O=C(NCC1=CC(OC)=C(O)C=C1)CCCCCCC
Compound: 1-Methoxyspirobrassinin
SMILES: S1C2(C=3C(N(OC)C2=O)=CC=CC3)CN=C1SC
Compound: Sinalbin A
SMILES: S1C=2N(OC)C=3C(C2CN=C1S(=O)C)=CC=CC3
Compound: 5-(3E-Pentenyl)tetrahydro-2-oxo-3-furancarboxylic acid
SMILES: O1C(CC(C1=O)C(O)=O)CC/C=C/C
Compound: (2E,4E)-2,7-Dimethyl-2,4-octadienedioic acid
SMILES: OC(=O)C(C/C=C/C=C(\C)/C(O)=O)C
Compound: 7-(4-Hydroxyphenyl)-1-phenyl-4-hepten-3-one
SMILES: O=C(CCC1=CC=CC=C1)\C=C\CCC2=CC=C(O)C=C2
Compound: Dihydropanaxacol
SMILES: O[C@H](CCCCCCC)[C@H](O)CC#CC#C[C@@H](O)CC
Compound: Fauronyl acetate
SMILES: O(C1C(CC2(C(C1)(CCCC2=O)C)C)C(C)C)C(=O)C
Compound: Valeracetate
SMILES: O1C2(C3C(CC(C1(COC(=O)C)C)CC2)C(CC3)C)C
Compound: raucaffricine
SMILES: [H][C@@]12C[C@]3([H])N([C@H]4C[C@@]5([C@H](OC(C)=O)C14)c1ccccc1N=C35)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)\C2=C\C
Compound: 3-Methyl-5-propyl-2-furannonanoic acid
SMILES: O1C(CCCCCCCCC(O)=O)=C(C=C1CCC)C
Compound: Floribundine
SMILES: O(C=1C2=C3C(N(CCC3=CC1O)C)CC=4C2=CC=CC4)C
Compound: (E)-2-Hydroxy-N-desmethyldoxepin
SMILES: O1CC=2C(/C(/C3=C1C=CC(O)=C3)=C\CCNC)=CC=CC2
Compound: Potassium 2-(1'-ethoxy) ethoxypropanoate
SMILES: [K+].O(C(C)C([O-])=O)CCOCC
Compound: 3,6-Dihydro-4-(4-methyl-3-pentenyl)-1,2-dithiin
SMILES: S1SCC=C(CCC=C(C)C)C1
Compound: Tyrosyl-Threonine
SMILES: OC(C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(O)=O)C
Compound: Hydroxy-lacosamide
SMILES: O(C[C@@H](NCC(O)=O)C(=O)NCC1=CC=C(O)C=C1)C
Compound: Clarycet
SMILES: O1C(CC(OC(=O)C)(CC1)C)CCC
Compound: 3-Nonanon-1-yl acetate
SMILES: O=C(CCCCCC)CCOC(=O)C
Compound: Ethyl aconitate
SMILES: O(CC)C(=O)\C=C(\CC(O)=O)/C(O)=O
Compound: myo-inositol hexakisphosphate
SMILES: OP(O)(=O)O[C@@H]1[C@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1OP(O)(O)=O
Compound: (-)-(E)-1-(4-Hydroxyphenyl)-7-phenyl-6-hepten-3-ol
SMILES: OC(CCC1=CC=C(O)C=C1)CC/C=C/C2=CC=CC=C2
Compound: 2-Amino-1,6-dimethylfuro[3,2-e]imidazo[4,5-b]pyridine
SMILES: O1C2=NC=3N=C(N(C3C=C2C=C1C)C)N
Compound: (+)-Aspidospermidine
SMILES: N12C3C4(C(NC=5C4=CC=CC5)CCC3(CCC1)CC)CC2
Compound: N-lactoyl-Isoeucine
SMILES: OC(=O)[C@H]([C@@H](CC)C)CC(=O)[C@@H](O)C
Compound: N-Dealkylated tolterodine
SMILES: OC1=C([C@H](CCNC(C)C)C2=CC=CC=C2)C=C(C=C1)C
Compound: S-nirvanol
SMILES: O=C1NC(=O)N[C@@]1(CC)C2=CC=CC=C2
Compound: arabinofuranosylguanine
SMILES: O1[C@@H]([C@@H](O)[C@H](O)C1NC=2NC=3N=CNC3C(=O)N2)CO
Compound: (2xi,3xi,6E)-3,7-Dimethyl-6-octene-1,2,3,8-tetrol
SMILES: OC(CC/C=C(/CO)\C)(C(O)CO)C
Compound: 3,7-Dimethyl-3-octene-1,2,6,7-tetrol
SMILES: OC(C(O)C/C=C(/C(O)CO)\C)(C)C
Compound: (1alpha,2alpha,4betaH,6alpha,8R)-p-Menthane-2,6,8,9-tetrol
SMILES: OC1CC(CC(O)C1C)C(O)(CO)C
Compound: 2-methylpropanoyl phosphate
SMILES: CC(C)C(=O)OP(O)(O)=O
Compound: 2-Hydroxy-4-trifluoromethyl benzoic acid
SMILES: FC(F)(F)C1=CC(O)=C(C=C1)C(O)=O
Compound: Methyl (Z)-5-(5-methyl-2-thienyl)-2-penten-4-ynoate
SMILES: S1C(=CC=C1C#C/C=C/C(OC)=O)C
Compound: Methyl (Z)-5-(1-propynyl)-2-thienylacrylate
SMILES: S1C(=CC=C1C#CC)/C=C\C(OC)=O
Compound: N-Monodesmethyl-rizatriptan
SMILES: OC=1C(=CC=2C(CCN(C)C)=CNC2C1)CN3N=CN=C3
Compound: 3-(Carboxymethyl)-3-hydroxypentanedioic acid
SMILES: OC(CC(O)=O)(CC(O)=O)CC(O)=O
Compound: 1-Methyl-2-nonyl-4(1H)-quinolinone
SMILES: O=C1C=C(N(C=2C1=CC=CC2)C)CCCCCCCCC
Compound: Vinyl caffeate
SMILES: OC=1C=C(C=CC1O)/C=C/C(OC=C)=O
Compound: 3-Methoxy-4,5-methylenedioxycinnamaldehyde
SMILES: O1C2=C(OC1)C=C(C=C2OC)/C=C/C=O
Compound: Methionyl-Glycine
SMILES: S(CCC(N)C(=O)NCC(O)=O)C
Compound: 2,4,6-Triethyl-1,3,5-oxadithiane
SMILES: S1C(OC(SC1CC)CC)CC
Compound: 3-chloro-L-alanine
SMILES: C(O)([C@@H](N)CCl)=O
Compound: (Z)-[3-(Methylsulfinyl)-1-propenyl] 2-propenyl disulfide
SMILES: S(=O)(C/C=C/SSCC=C)C
Compound: Lactyltrimethylammonium betaine
SMILES: [As+](CC(O)C([O-])=O)(C)(C)C
Compound: (+)-1-Methylpropyl 3-(methylthio)-2-propenyl disulfide
SMILES: S(SC/C=C/SC)C(CC)C
Compound: 3-Methyl-5-pentyl-1,2,4-trithiolane
SMILES: S1C(SSC1C)CCCCC
Compound: 17beta-Estradiol-2,3-quinone
SMILES: O[C@@H]1[C@@]2([C@@]([C@@]3([C@@](CC2)(C=4C(CC3)=CC(=O)C(=O)C4)[H])[H])(CC1)[H])C
Compound: 17beta-Estradiol-3,4-quinone
SMILES: O[C@@H]1[C@@]2([C@@]([C@@]3([C@@](CC2)(C4=C(CC3)C(=O)C(=O)C=C4)[H])[H])(CC1)[H])C
Compound: Furapiole
SMILES: O1C(CC=2C1=C(OC)C=3OCOC3C2)C
Compound: 1-(2-Methoxy-3,4-methylenedioxyphenyl)-1-propanone
SMILES: O1C=2C(OC)=C(C=CC2OC1)C(=O)CC
Compound: 3-(3-Methoxy-4,5-methylenedioxyphenyl)-2-propen-1-ol
SMILES: O1C2=C(OC1)C=C(C=C2OC)/C=C\CO
Compound: Feruperine
SMILES: O=C(N1CCCCC1)/C=C/C=C\C2=CC(OC)=C(O)C=C2
Compound: indan-1-one
SMILES: O=C1CCc2ccccc12
Compound: Anthriscinol
SMILES: O1C2=C(OC1)C(OC)=CC(=C2)C(O)C=C
Compound: Nordihydrocodeine
SMILES: O1C2[C@]34C([C@](NCC3)(CC5=C4C1=C(OC)C=C5)[H])CC[C@@H]2O
Compound: 6alpha-Hydroxy-hydromorphone
SMILES: O1C2C34C(C(N(CC3)C)CC5=C4C1=C(O)C=C5)CC[C@@H]2O
Compound: Nordihydroisomorphine
SMILES: O1C2C34C(C(N(CC3)C)CC5=C4C1=C(O)C=C5)CC[C@H]2O
Compound: 4-Aminobenzoyl-(beta)-alanine
SMILES: O=C(NCCC(O)=O)C1=CC=C(N)C=C1
Compound: Fluorocitric acid
SMILES: FC(C(O)(CC(O)=O)C(O)=O)C(O)=O
Compound: 1-(Methylsulfinyl)propyl 1-propenyl disulfide
SMILES: S(=O)(C(SS/C=C/C)CC)C
Compound: 1-(Methylsulfinyl)propyl 2-propenyl disulfide
SMILES: S(=O)(C(SSCC=C)CC)C
Compound: Methyl 1-(2-propenylsulfinyl)propyl disulfide
SMILES: S(=O)(C(SSC)CC)CC=C
Compound: N-[2-(4-Prenyloxyphenyl)ethyl]tiglamide
SMILES: O(C1=CC=C(CCNC(=O)/C(/C)=C/C)C=C1)CC=C(C)C
Compound: 4-pyridoxic acid
SMILES: Cc1ncc(CO)c(C(O)=O)c1O
Compound: Methyl 1-(1-propenylsulfinyl)propyl disulfide
SMILES: S(=O)(C(SSC)CC)/C=C/C
Compound: Ethyl 1-(propylthio)propyl disulfide
SMILES: S(C(SSCC)CC)CCC
Compound: Butyl 1-(methylthio)propyl disulfide
SMILES: S(SCCCC)C(SC)CC
Compound: 1,3,9-Trimethyluric acid
SMILES: O=C1N(C(=O)N(C=2N(C(=O)NC21)C)C)C
Compound: 2-Methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol
SMILES: O1C(COC1C2=CC(OC)=C(O)C=C2)C
Compound: 2-Methoxy-3-(4-methoxyphenyl)propanoic acid
SMILES: O(C(CC1=CC=C(OC)C=C1)C(O)=O)C
Compound: Bancroftinone
SMILES: O(C=1C(=C(OC)C=C(O)C1C(=O)C)C)C
Compound: 3-(4-Hydroxy-3-methoxyphenyl)-2-methylpropionic acid
SMILES: O(C=1C=C(CC(C)C(O)=O)C=CC1O)C
Compound: Donepezil metabolite M4
SMILES: O=C1C(CC2CCNCC2)CC=3C1=CC(OC)=C(OC)C3
Compound: 1,3-Diphenyl-2-propanone
SMILES: O=C(CC1=CC=CC=C1)CC2=CC=CC=C2
Compound: 3-(imidazol-5-yl)pyruvic acid
SMILES: C(C(CC=1NC=NC1)=O)(O)=O
Compound: Dihydroferuperine
SMILES: O=C(N1CCCCC1)/C=C/C=C\C2=CCC(O)C(OC)=C2
Compound: Dihydro-2,4,6-tris(2-methylpropyl)-4h-1,3,5-dithiazine
SMILES: S1C(NC(SC1CC(C)C)CC(C)C)CC(C)C
Compound: Linalyl propionate
SMILES: O(C(CCC=C(C)C)(C)C=C)C(=O)CC
Compound: 3-hydroxyhexanoyl carnitine
SMILES: O(C(C[N+](C)(C)C)CC([O-])=O)C(=O)CC(O)CCCC
Compound: Methyl (2E,6Z)-dodecadienoate
SMILES: O(C(=O)\C=C\CC/C=C\CCCCC)C
Compound: alpha-Terpineol propanoate
SMILES: O(C(C1CCC(=CC1)C)(C)C)C(=O)CC
Compound: N-(2-Hydroxyisobutyl)-2,4,8,10,12-tetradecapentaenamide
SMILES: OC(CNC(=O)/C=C/C=C/CC/C=C/C=C/C=C/C)(C)C
Compound: Cepanone
SMILES: O1C(CCCCCCCC)C(=O)C=C1C
Compound: Citral propylene glycol acetal
SMILES: O1C(COC1/C=C(/CCC=C(C)C)\C)C
Compound: Propyl 2,4-decadienoate
SMILES: O(CCC)C(=O)\C=C\C=C\CCCCC
Compound: 2-trans,6-trans-farnesyl diphosphate
SMILES: CC(C)=CCC\C(C)=C\CC\C(C)=C\COP(O)(=O)OP(O)(O)=O
Compound: Tsibulin 1
SMILES: O=C1C(CCCCCCCC)CC(=O)C1
Compound: Isobornyl propionate
SMILES: O(C1C2(C(C(C1)CC2)(C)C)C)C(=O)CC
Compound: Neryl propionate
SMILES: O(C/C=C(\CCC=C(C)C)/C)C(=O)CC
Compound: Octahydro-2,5,5,8a-tetramethyl-7H-1-benzopyran-7-one
SMILES: O1C2(C(C(CC(=O)C2)(C)C)CCC1C)C
Compound: Artemisyl propionate
SMILES: O(C(C(C)(C)C=C)C=C(C)C)C(=O)CC
Compound: 1-(Methylsulfinyl)propyl propyl disulfide
SMILES: S(=O)(C(SSCCC)CC)C
Compound: 2,3-Dihydro-2,3-dihydroxy-9-phenyl-1H-phenalen-1-one
SMILES: OC1C=2C=3C(C(=O)C1O)=C(C=CC3C=CC2)C4=CC=CC=C4
Compound: N-gamma-Glutamyl-S-(1-propenyl)cysteine
SMILES: S(CC(NC(=O)CCC(N)C(O)=O)C(O)=O)/C=C/C
Compound: N-gamma-Glutamyl-S-trans-(1-propenyl)cysteine
SMILES: S(C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(O)=O)/C=C/C
Compound: 4-Hydroxyxanthone
SMILES: O1C2=C(C(=O)C=3C1=CC=CC3)C=CC=C2O
Compound: 2,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone
SMILES: OC(C(=O)C1=CC(OC)=C(O)C=C1)CO
Compound: 3,4-Dihydroxyphenyllactic acid methyl ester
SMILES: OC(CC1=CC(O)=C(O)C=C1)C(OC)=O
Compound: 3-(3,4-Dihydroxyphenyl)-2-methoxypropionic acid
SMILES: O(C(CC1=CC(O)=C(O)C=C1)C(O)=O)C
Compound: 3-Hydroxy-4-methoxyphenyllactic acid
SMILES: OC(CC1=CC(O)=C(OC)C=C1)C(O)=O
Compound: beta-(2-Methoxyphenoxy)-lactic acid
SMILES: O(CC(O)C(O)=O)C=1C(OC)=CC=CC1
Compound: S-2,5-Dimethyl-3-furanyl 3-methylbutanethioate
SMILES: S(C(=O)CC(C)C)C1=C(OC(=C1)C)C
Compound: 3-Ethenyl-4-hydroxy-2,5-dimethylhex-5-en-2-yl acetate
SMILES: O(C(C(C(O)C(C)=C)C=C)(C)C)C(=O)C
Compound: Glycerol 1-(5-hydroxydodecanoate)
SMILES: OC(CCCCCCC)CCCC(OCC(O)CO)=O
Compound: (S)-Edulinine
SMILES: OC(C(O)(C)C)CC1=C(OC)C=2C(N(C1=O)C)=CC=CC2
Compound: Norcapsaicin
SMILES: O=C(NCC1=CC(OC)=C(O)C=C1)CCC/C=C/C(C)C
Compound: 10-hydroxycapric acid
SMILES: OCCCCCCCCCC(O)=O
Compound: Fusarochromanone
SMILES: O1C(CC(=O)C2=C1C=CC(=C2N)C(=O)CC(N)CO)(C)C
Compound: Artemidinol
SMILES: O1C(=CC2=C(C=CC=C2O)C1=O)/C=C/CC
Compound: 6-(3,4-Methylenedioxyphenyl)-3,5-hexadien-2-one
SMILES: O1C2=C(OC1)C=CC(=C2)/C=C\C=C\C(=O)C
Compound: (Z)-6-(2-Methoxyvinyl)-7-methyl-2H-1-benzopyran-2-one
SMILES: O1C2=C(C=C(C(=C2)C)/C=C\OC)C=CC1=O
Compound: 2-Phenylethyl 2-furancarboxylate
SMILES: O(CCC1=CC=CC=C1)C(=O)C=2OC=CC2
Compound: Ethyl 2-phenyl-3-furancarboxylate
SMILES: O1C(=C(C=C1)C(OCC)=O)C2=CC=CC=C2
Compound: (R)-2-Amino-N-(2,2,4,4-tetramethyl-3-thietanyl)propanamide
SMILES: S1C(C(NC(=O)[C@H](N)C)C1(C)C)(C)C
Compound: Dehydronuciferine
SMILES: O(C=1C2=C3C(CCN(C3=CC=4C2=CC=CC4)C)=CC1OC)C
Compound: E-10-Hydroxyamitriptyline
SMILES: OC1CC=2C(\C(\C=3C1=CC=CC3)=C/CCN(C)C)=CC=CC2
Compound: Phenylalanyl-Lysine
SMILES: O=C(NC(CCCCN)C(O)=O)C(N)CC1=CC=CC=C1
Compound: pteridine-2,4,6,7-tetrol
SMILES: Oc1nc(O)c2nc(O)c(O)nc2n1
Compound: N-Acetyl-3-hydroxyprocainamide
SMILES: O=C(NCCN(CC)CC)C1=CC(O)=C(NC(=O)C)C=C1
Compound: Nordihydrocapsaicin
SMILES: O=C(NCC1=CC(OC)=C(O)C=C1)CCCCCC(C)C
Compound: Diphenyl disulfide
SMILES: S(SC1=CC=CC=C1)C2=CC=CC=C2
Compound: Tyrosol 4-sulfate
SMILES: S(OC1=CC=C(CCO)C=C1)(O)(=O)=O
Compound: Liqcoumarin
SMILES: O1C2=C(C(=CC1=O)C)C(O)=C(C=C2)C(=O)C
Compound: 8-Hydroxy-2-methoxy-6-methyl-1,4-naphthoquinone
SMILES: O(C=1C(=O)C2=C(C=C(C=C2O)C)C(=O)C1)C
Compound: Distichonic acid B
SMILES: OC(NCC(O)=O)CC(NCCC(O)C(O)=O)C(O)=O
Compound: Hydroxyprolyl-Serine
SMILES: OC1CC(NC1)C(=O)NC(CO)C(O)=O
Compound: Serinyl-Hydroxyproline
SMILES: OC1CC(N(C1)C(=O)C(N)CO)C(O)=O
Compound: (R)-Bitalin A
SMILES: O1C(CC2=C1C=CC(=C2)C(=O)C)C(CO)=C
Compound: aldehydo-N-acetyl-D-glucosamine
SMILES: [H]C(=O)[C@H](NC(C)=O)[C@@H](O)[C@H](O)[C@H](O)CO
Compound: 2-Hexylbenzothiazole
SMILES: S1C(=NC=2C1=CC=CC2)CCCCCC
Compound: Sinapoylputrescine
SMILES: O(C1=CC(/C=C\C(=O)NCCCCN)=CC(OC)=C1O)C
Compound: Chrycorin
SMILES: S1C(C2=C3C(OCCC3)CC2=O)=CC=C1
Compound: (E,E)-1,6-bis(4-methoxyphenyl)-1,5-hexadiene
SMILES: O(C1=CC=C(\C=C\CC/C=C/C2=CC=C(OC)C=C2)C=C1)C
Compound: Longistylin A
SMILES: O(C=1C(CC=C(C)C)=C(O)C=C(C1)/C=C\C2=CC=CC=C2)C
Compound: L-beta-aspartyl-L-serine
SMILES: OCC(NC(=O)CC(N)C(O)=O)C(O)=O
Compound: (R)-Rhazinilam
SMILES: O=C1NC=2C(C3=C4N(CCCC4(CC1)CC)C=C3)=CC=CC2
Compound: Isoeugenitin
SMILES: O1C2=C(C(O)=CC(OC)=C2C)C(=O)C=C1C
Compound: Hispolone
SMILES: OC=1C=C(C=CC1O)/C=C\C(\O)=C\C(=O)C
Compound: Cysteinyl-Valine
SMILES: SCC(N)C(=O)NC(C(C)C)C(O)=O
Compound: Valyl-Cysteine
SMILES: SCC(NC(=O)C(N)C(C)C)C(O)=O
Compound: 2,4-Diamino-6,7-dimethoxyquinazoline
SMILES: O(C=1C=C2C(N=C(N=C2N)N)=CC1OC)C
Compound: Methyl 5-hydroxyoxindole-3-acetate
SMILES: O=C1NC2=C(C1CC(OC)=O)C=C(O)C=C2
Compound: (E)-Herclavine
SMILES: O(C1=CC=C(CCN(C)C(=O)/C=C/C2=CC=CC=C2)C=C1)C
Compound: Methyl dioxindole-3-acetate
SMILES: OC1(C=2C(NC1=O)=CC=CC2)CC(OC)=O
Compound: N-lactoyl-Methionine
SMILES: S(CCC(NC(=O)[C@@H](O)C)C(O)=O)C
Compound: Doxepin N-oxide
SMILES: O1CC=2C(/C(=C\CC[N+]([O-])(C)C)/C=3C1=CC=CC3)=CC=CC2
Compound: Gyrocyanin
SMILES: OC1=C(C(=O)C(C2=CC=C(O)C=C2)C1=O)C3=CC=C(O)C=C3
Compound: 5,5',6,6'-tetrahydroxy-3,3'-biindolyl
SMILES: OC1=C(O)C=C2C(NC=C2C2=CNC3=CC(O)=C(O)C=C23)=C1