MonarchInit/C3PO huggingface dataset:
Compound: 5-Hydroxy-4-methoxy-3-methyl-2,6-canthinedione
SMILES: O(C=1C=2N(C(=O)C=C3C2N(C=4C3=CC=CC4)C(=O)C1O)C)C
Compound: 2-(hydroxymethyl)-4-oxobutanoic acid
SMILES: OCC(CC=O)C(O)=O
Compound: Phenytoin methylcatechol
SMILES: O=C1NC(=O)NC1(C2=CC(=C(O)C=C2)C=O)C3=CC=CC=C3
Compound: (E)-1-Propenyl 1-(propylthio)propyl disulfide
SMILES: S(C(SS/C=C/C)CC)CCC
Compound: 2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane
SMILES: S1C(SC(SC1(C)C)(C)C)(C)C
Compound: 2,4,6-Triethyl-1,3,5-trithiane
SMILES: S1C(SC(SC1CC)CC)CC
Compound: Cysteinyl-Threonine
SMILES: SCC(N)C(=O)NC(C(O)C)C(O)=O
Compound: Threoninyl-Cysteine
SMILES: SCC(NC(=O)C(N)C(O)C)C(O)=O
Compound: Isodillapiole
SMILES: O1C2=C(OC1)C=C(C(OC)=C2OC)/C=C/C
Compound: 5-(3,4-Methylenedioxyphenyl)pentanoic acid
SMILES: O1C=2C=C(CCCCC(O)=O)C=CC2OC1
Compound: Piperonyl isobutyrate
SMILES: O(CC1=CC=2OCOC2C=C1)C(=O)C(C)C
Compound: (Z)-3-(2,4,5-Trimethoxyphenyl)-2-propenal
SMILES: O(C=1C(=CC(OC)=C(OC)C1)/C=C\C=O)C
Compound: 2,3-Dihydro-3-hydroxy-6-methoxy-2,2-dimethyl-4H-1-benzopyran-4-one
SMILES: O1C(C(O)C(=O)C2=C1C=CC(OC)=C2)(C)C
Compound: (10betaH,11xi)-11-Hydroxy-13-nor-6-eremophilen-8-one
SMILES: O=C1CC2C(C(CCC2)C)(C=C1C(O)C)C
Compound: 5-Methoxy-1,7-diphenyl-3-heptanone
SMILES: O(C(CCC1=CC=CC=C1)CC(=O)CCC2=CC=CC=C2)C
Compound: Acetaldehyde butyl phenethyl acetal
SMILES: O(CCCC)C(OCCC1=CC=CC=C1)C
Compound: 2,6-Di-tert-butyl-1,4-benzenediol
SMILES: OC1=C(C(C)(C)C)C=C(O)C=C1C(C)(C)C
Compound: Hydrocinchonine
SMILES: O[C@H]([C@@]1(N2C[C@@H]([C@](C1)(CC2)[H])CC)[H])C=3C=4C(N=CC3)=CC=CC4
Compound: Dehydrochorismic acid
SMILES: O(C=1C=C(C=CC1O)C(O)=O)C(C(O)=O)=C
Compound: 2-(4-Methyl-5-thiazolyl)ethyl decanoate
SMILES: S1C(CCOC(=O)CCCCCCCCC)=C(N=C1)C
Compound: mono-isopropyl-disopyramide
SMILES: O=C(N)C(CCNC(C)C)(C1=CC=CC=C1)C=2N=CC=CC2
Compound: Propyl 1-(propylthio)propyl disulfide
SMILES: S(C(SSCCC)CC)CCC
Compound: 2,5-dioxopentanoic acid
SMILES: [H]C(=O)CCC(=O)C(O)=O
Compound: N-Methoxy-1-vinyl-beta-carboline
SMILES: O(N1C2=C(C=3C1=CC=CC3)C=CN=C2C=C)C
Compound: Vanillin 1,2-butylene glycol acetal
SMILES: O1C(C(OC1C2=CC(OC)=C(O)C=C2)C)C
Compound: Acoramone
SMILES: O(C=1C(CC(=O)C)=CC(OC)=C(OC)C1)C
Compound: 2-Ethoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol
SMILES: O1C(COC1C2=CC(OCC)=C(O)C=C2)C
Compound: Isoacoramone
SMILES: O(C=1C(=CC(OC)=C(OC)C1)C(=O)CC)C
Compound: Annuionone A
SMILES: O1[C@]2([C@@H]([C@@](C1)(CC(=O)C2)C)CCC(=O)C)C
Compound: Octyl 2-furoate
SMILES: O(CCCCCCCC)C(=O)C=1OC=CC1
Compound: 2,9-Dimethyl-2,9-diazatricyclo[10.2.2.25,8]octadeca-5,7,12,14,15,17-hexaene-3,10-diol, 9CI
SMILES: OC1N(C2=CC=C(CC(O)N(C3=CC=C(C1)C=C3)C)C=C2)C
Compound: Furfuryl octanoate
SMILES: O(C(=O)CCCCCCC)CC=1OC=CC1
Compound: 3-Methylbutyl 2-furanbutanoate
SMILES: O(CCC(C)C)C(=O)CCCC=1OC=CC1
Compound: 3,4-dihydroxyphthalic acid
SMILES: OC(=O)c1ccc(O)c(O)c1C(O)=O
Compound: 2,3,5-Trimethyl-6-[4-(methylthio)butyl]pyrazine
SMILES: S(CCCCC1=NC(=C(N=C1C)C)C)C
Compound: 2-(3-carboxy-3-(trimethylammonio)propyl)-L-histidine
SMILES: OC(=O)C([N+](C)(C)C)CCC=1NC(C[C@H](N)C(O)=O)=CN1
Compound: Dinitolmide
SMILES: O=C(N)C1=C(C([N+]([O-])=O)=CC([N+]([O-])=O)=C1)C
Compound: 3,4-Dimethoxy-1,2-benzenedicarboxylic acid
SMILES: O(C=1C(=C(C=CC1OC)C(O)=O)C(O)=O)C
Compound: 4,5-Dimethoxy-1,2-benzenedicarboxylic acid
SMILES: O(C1=C(OC)C=C(C(=C1)C(O)=O)C(O)=O)C
Compound: Oroselone
SMILES: O1C2=C(C=3OC(=O)C=CC3C=C2)C=C1C(C)=C
Compound: 2,4,6-Trimethoxyphenyl acetate
SMILES: O(C1=C(OC)C=C(OC)C=C1OC)C(=O)C
Compound: Dihydrosinapic acid
SMILES: O(C1=CC(CCC(O)=O)=CC(OC)=C1O)C
Compound: 3-(4-Hydroxy-3-methoxyphenyl)-2-methyllactic acid
SMILES: OC(CC1=CC(OC)=C(O)C=C1)(C)C(O)=O
Compound: Phenylmethyl benzeneacetate
SMILES: O(CC1=CC=CC=C1)C(=O)CC2=CC=CC=C2
Compound: N-caffeoylputrescine
SMILES: NCCCCNC(=O)\C=C\c1ccc(O)c(O)c1
Compound: p-Tolyl phenylacetate
SMILES: O(C1=CC=C(C=C1)C)C(=O)CC2=CC=CC=C2
Compound: 3-[(2-Methyl-3-furanyl)thio]-4-heptanone
SMILES: S(C(CC)C(=O)CCC)C1=C(OC=C1)C
Compound: (6E)-Piperamide-C7:1
SMILES: O=C(N1CCCC1)CCCC/C=C\C2=CC=3OCOC3C=C2
Compound: Prolyl-Hydroxyproline
SMILES: OC1CC(N(C1)C(=O)C2NCCC2)C(O)=O
Compound: (S)-Curzeone
SMILES: O1C2=C(C3=C(CCC(C3=O)C)C(=C2)C)C(=C1)C
Compound: Menthyl lactate
SMILES: O(C1C(CCC(C1)C)C(C)C)C(=O)C(O)C
Compound: Menthone 1,3-glyceryl ketal
SMILES: O1C2(OCC(O)C1)C(CCC(C2)C)C(C)C
Compound: 5-(1-Propynyl)-5'-vinyl-2,2'-bithiophene
SMILES: S1C(C=2SC(=CC2)C#CC)=CC=C1C=C
Compound: Coriandrin
SMILES: O1C2=C(C(OC)=C3C(=C2)C=C(OC3=O)C)C=C1
Compound: 2',4'-Dihydroxy-2-biphenylcarboxylic acid
SMILES: OC1=C(C=2C(=CC=CC2)C(O)=O)C=CC(O)=C1
Compound: (1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole
SMILES: OC(C(O)C=1NC(=NC1)C(=O)C)C(O)CO
Compound: 1-(gamma-Glutamylamino)cyclopropanecarboxylic acid
SMILES: OC(=O)C1(NC(=O)CCC(N)C(O)=O)CC1
Compound: Pondaplin
SMILES: O1CC=C(COC(=O)C=CC2=CC=C1C=C2)C
Compound: (R)-Kawain
SMILES: O1C(CC(OC)=CC1=O)/C=C\C2=CC=CC=C2
Compound: (2S,3'S)-alpha-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid
SMILES: O=C1N(C(CC1)C(O)=O)CCC(N)C(O)=O
Compound: 4-Hydroxy-8-methoxy-2H-furo[2,3-h]-1-benzopyran-2-one
SMILES: O1C2=C(C=3OC(=O)C=C(O)C3C=C2)C=C1OC
Compound: Cyclobrassinone
SMILES: S1C=2NC=3C(C2C(=O)N=C1OC)=CC=CC3
Compound: 9-Hydroxy-4-methoxypsoralen
SMILES: O1C=2C(=C(OC)C3=C(OC(=O)C=C3)C2O)C=C1
Compound: Dihydrocoriandrin
SMILES: O1C(CC=2C(=C(OC)C3=C(OC=C3)C2)C1=O)C
Compound: 3-Pentadecylphenol
SMILES: OC=1C=C(CCCCCCCCCCCCCCC)C=CC1
Compound: 3-hydroxy-cis,cis-muconic acid
SMILES: OC(=O)\C=C/C(O)=C\C(O)=O
Compound: (2S,3S,4S)-5,7,9,11-Tridecatetrayne-1,2,3,4-tetrol
SMILES: OC(C(O)CO)C(O)C#CC#CC#CC#CC
Compound: Salfredin B11
SMILES: O1C(C=CC2=C1C=C3C(=C2O)C(OC3)=O)(C)C
Compound: (alpha-D-mannosyl)7-beta-D-mannosyl-diacetylchitobiosyl-L-asparagine, isoform B (protein)
SMILES: IC1=CC=C(OC)C=C1
Compound: Cyclobrassinin
SMILES: S1C=2NC=3C(C2CN=C1SC)=CC=CC3
Compound: 7-Acetoxy-6-methoxycoumarin
SMILES: O1C=2C(=CC(OC)=C(OC(=O)C)C2)C=CC1=O
Compound: 7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-acetic acid
SMILES: O1C=2C(=C(CC(O)=O)C=C(O)C2)C(=O)C=C1C
Compound: (2Z,4'Z)-2-(5-Methylthio-4-penten-2-ynylidene)-1,6-dioxaspiro[4.4]non-3-ene
SMILES: S(/C=C\C#C\C=C/1\OC2(OCCC2)C=C1)C
Compound: 2-Isopropyl citrate
SMILES: O(C(=O)C(O)(CC(O)=O)CC(O)=O)C(C)C
Compound: 4,4'-methanol-bisbenzonitrile
SMILES: OC(C1=CC=C(C=C1)C#N)C2=CC=C(C=C2)C#N
Compound: L-beta-aspartyl-L-threonine
SMILES: OC(C(NC(=O)CC(N)C(O)=O)C(O)=O)C
Compound: tetrahydropteroyltri-L-glutamic acid
SMILES: Nc1nc2NC[C@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)Nc2c(=O)[nH]1
Compound: Aspartyl-Threonine
SMILES: OC(C(NC(=O)C(N)CC(O)=O)C(O)=O)C
Compound: Artemidiol
SMILES: O1C(C(O)C(O)CC)=CC=2C(C1=O)=CC=CC2
Compound: Aloesol
SMILES: O1C(CC(O)C)=CC(=O)C2=C1C=C(O)C=C2C
Compound: Hydroxyterbinafine
SMILES: OCC(C)(C)C#C\C=C\CN(CC=1C=2C(C=CC1)=CC=CC2)C
Compound: 2-Carboxy-1-[5-(2-carboxy-1-pyrrolidinyl)-2-hydroxy-2,4-pentadienylidene]pyrrolidinium
SMILES: OC(=O)C1N(CCC1)/C=C/C=C(\O)/C=[N+]\2/C(CCC2)C([O-])=O
Compound: 2-Propenyl 1-(2-propenylsulfinyl)propyl disulfide
SMILES: S(=O)(C(SSCC=C)CC)CC=C
Compound: 1-Propenyl 1-(2-propenylsulfinyl)propyl disulfide
SMILES: S(=O)(C(SS/C=C/C)CC)CC=C
Compound: 2-Propenyl 1-(1-propenylsulfinyl)propyl disulfide
SMILES: S(=O)(C(SSCC=C)CC)/C=C/C
Compound: 1-Propenyl 1-(1-propenylsulfinyl)propyl disulfide
SMILES: S(=O)(C(SS/C=C/C)CC)/C=C\C
Compound: Aspartyl-Cysteine
SMILES: SCC(NC(=O)C(N)CC(O)=O)C(O)=O
Compound: Cysteinyl-Aspartate
SMILES: SCC(N)C(=O)NC(CC(O)=O)C(O)=O
Compound: Austdiol
SMILES: O[C@@]1([C@@H](O)C=2C(=C(C1=O)C=O)C=C(OC2)C)C
Compound: Apional
SMILES: O1C=2C(OC1)=C(OC)C=C(C2OC)/C=C/C=O
Compound: (S)-2,3-Dihydro-7-hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-acetic acid
SMILES: O1C(CC(=O)C=2C1=CC(O)=CC2CC(O)=O)C
Compound: Eremopetasidione
SMILES: OC1C(C2(C(CC1)CC(=O)C(=C2)C(=O)C)C)C
Compound: Salsoline-1-carboxylate
SMILES: OC(=O)[C@@]1(NCCC=2C1=CC(OC)=C(O)C2)C
Compound: 3-Hydroxy-carbofuran
SMILES: O1C(C(O)C2=C1C(OC(=O)NC)=CC=C2)(C)C
Compound: N-[(S)-lactoyl]-L-phenylalanine
SMILES: CC(O)C(=O)NC(CC1=CC=CC=C1)C(O)=O
Compound: N,O-Bis- (trimethylsilyl)phenylalanine
SMILES: [Si](NC(CC1=CC=CC=C1)C(O[Si](C)(C)C)=O)(C)(C)C
Compound: 1-Propenyl 1-(propylsulfinyl)propyl disulfide
SMILES: S(=O)(C(SS/C=C/C)CC)CCC
Compound: P(1),P(4)-bis(5'-adenosyl) tetraphosphate
SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O
Compound: Atherosperminine
SMILES: O(C=1C2=C(C(CCN(C)C)=CC1OC)C=CC=3C2=CC=CC3)C
Compound: Zanthosimuline
SMILES: O1C(CCC=C(C)C)(C=CC2=C1C=3C(N(C2=O)C)=CC=CC3)C
Compound: 1-(1-Propenylsulfinyl)propyl propyl disulfide
SMILES: S(=O)(C(SSCCC)CC)/C=C/C
Compound: 1-(2-Propenylsulfinyl)propyl propyl disulfide
SMILES: S(=O)(C(SSCCC)CC)CC=C
Compound: 2-Propenyl 1-(propylsulfinyl)propyl disulfide
SMILES: S(=O)(C(SSCC=C)CC)CCC
Compound: Benzoylmalic acid
SMILES: O(C(CC(O)=O)C(O)=O)C(=O)C1=CC=CC=C1
Compound: Cystathionine sulfoxide
SMILES: S(=O)(CC[C@H](N)C(O)=O)C[C@H](N)C(O)=O
Compound: De-O-methylsterigmatocystin
SMILES: O1C2OC=CC2C3=C1C=C(O)C4=C3OC=5C(C4=O)=C(O)C=CC5
Compound: Aurantricholide B
SMILES: O1C2=C(C3=CC=C(O)C=C3)C(OC2=CC=4C1=CC(O)=C(O)C4)=O
Compound: 1-(2,4,5-Trimethoxyphenyl)-1,2-propanedione
SMILES: O(C=1C(=CC(OC)=C(OC)C1)C(=O)C(=O)C)C
Compound: Pentaporphyrin I
SMILES: N1C2=CC=3NC(=CC3)C=C4N=C(C=C5N=C(C=C1C=C2)C=C5)C=C4
Compound: Cinnamyl benzoate
SMILES: O(C\C=C\C1=CC=CC=C1)C(=O)C2=CC=CC=C2
Compound: 4'-Methoxychalcone
SMILES: O(C1=CC=C(C=C1)C(=O)\C=C\C2=CC=CC=C2)C
Compound: Artocarbene
SMILES: O1C(C=CC=2C1=CC(=CC2O)/C=C\C3=C(O)C=C(O)C=C3)(C)C
Compound: (x)-1,2-Propanediol 1-O-b-D-glucopyranoside
SMILES: O1C(C(O)C(O)C(O)C1OCC(O)C)CO
Compound: Moracin C
SMILES: O1C(C2=CC(O)=C(CC=C(C)C)C(O)=C2)=CC3=C1C=C(O)C=C3
Compound: Hydroxytanshinone
SMILES: OC1CCC(C2=C1C3=C(C=C2)C=4OC=C(C4C(=O)C3=O)C)(C)C
Compound: Moracin N
SMILES: O1C=2C(=CC(CC=C(C)C)=C(O)C2)C=C1C3=CC(O)=CC(O)=C3
Compound: Propyl 1-(propylsulfinyl)propyl disulfide
SMILES: S(=O)(C(SSCCC)CC)CCC
Compound: D-glycero-L-galacto-Octulose
SMILES: O1C(C(O)C(O)C(O)C1(O)CO)C(O)CO
Compound: 4-carboxy-2-hydroxy-cis,cis-muconic acid
SMILES: OC(=O)\C=C(/C=C(/O)C(O)=O)C(O)=O
Compound: Lettucenin A
SMILES: O1C2=C3C(CCC3=C)=C(C=CC2=C(C1=O)C=O)C
Compound: 2,4-Dihydroxychalcone
SMILES: OC1=C(/C=C/C(=O)C2=CC=CC=C2)C=CC(O)=C1
Compound: Isopropyl 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate
SMILES: O(C(C)C)C(=O)C(O)CC1=CC(O)=C(O)C=C1
Compound: 3-Hydroxy-8,9-dimethoxycoumestan
SMILES: O1C2=C(C=3C1=CC(OC)=C(OC)C3)C(OC4=C2C=CC(O)=C4)=O
Compound: 3',4,4'-Trihydroxypulvinone
SMILES: O1/C(/C(O)=C(C2=CC=C(O)C=C2)C1=O)=C\C3=CC(O)=C(O)C=C3
Compound: De-O-methyldihydrosterigmatocystin
SMILES: O1C2OC3=C(C2CC1)C=4OC=5C(C(=O)C4C(O)=C3)=C(O)C=CC5
Compound: Aloe emodin w-acetate
SMILES: OC=1C2=C(C(=O)C3=C(C2=O)C(O)=CC=C3)C=C(C1)COC(=O)C
Compound: Wairol
SMILES: O1C2=C(C3=C1C=C(OC)C=C3OC)C(OC4=C2C=CC(O)=C4)=O
Compound: 8-Hydroxy-3-methoxy-1-methylanthraquinone-2-carboxylic acid
SMILES: O(C1=C(C(=C2C(C(=O)C3=C(C2=O)C(O)=CC=C3)=C1)C)C(O)=O)C
Compound: (E)-Antibiotic BE 23372M
SMILES: O1C(C2=CC(O)=C(O)C=C2)=C/C(=C/C3=CC(O)=CC(O)=C3)/C1=O
Compound: 1-pyrroline-2-carboxylate
SMILES: [O-]C(=O)C1=NCCC1
Compound: 2,4,5,6-Phenanthrenetetrol
SMILES: OC=1C=2C=3C(C=CC2C=CC1O)=CC(O)=CC3O
Compound: Moracin M
SMILES: O1C(C2=CC(O)=CC(O)=C2)=CC3=C1C=C(O)C=C3
Compound: Elenaic acid
SMILES: O1C(C(C(C(=C1)C(OC)=O)CC(O)=O)C=O)C
Compound: 6-Ketomyristic acid
SMILES: O=C(CCCCCCCC)CCCCC(O)=O
Compound: L-Menthyl (R,S)-3-hydroxybutyrate
SMILES: O([C@H]1[C@@H](CC[C@H](C1)C)C(C)C)C(=O)CC(O)C
Compound: Urolithin C
SMILES: O1C2=C(C=3C(=CC(O)=C(O)C3)C1=O)C=CC(O)=C2
Compound: Suberenone
SMILES: O1C=2C(=CC(=C(OC)C2)/C=C/C(=O)C)C=CC1=O
Compound: (2E,11Z)-Wyerone acid
SMILES: O1C(=CC=C1C(=O)C#C/C=C\CC)/C=C\C(O)=O
Compound: Graveolone
SMILES: O1C(CC(=O)C2=C1C=C3OC(=O)C=CC3=C2)(C)C
Compound: 9,10-Dihydro-2,3,5,7-Phenanthrenetetrol
SMILES: OC=1C2=C(CCC=3C2=CC(O)=C(O)C3)C=C(O)C1
Compound: 5-dehydro-D-gluconic acid
SMILES: OCC(=O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O
Compound: (R)-Apiumetin
SMILES: O1C(CC2=C1C(O)=C3OC(=O)C=CC3=C2)C(C)=C
Compound: Haematopodin
SMILES: O1C2N(C=3C=4C(C2)=CNC4C(=O)C(=O)C3)CCC1
Compound: Hydroxyprolyl-Hydroxyproline
SMILES: OC1CC(N(C1)C(=O)C2NCC(O)C2)C(O)=O
Compound: Batatasin III
SMILES: O(C1=CC(CCC2=CC(O)=CC=C2)=CC(O)=C1)C
Compound: 3-(1,1-Dimethylallyl)herniarin
SMILES: O1C(=O)C(C(C)(C)C=C)=CC2=C1C=C(OC)C=C2
Compound: Glandulone B
SMILES: O=C1C(/C(=C/C/C=C(\C)/C=O)/C)=CC(=O)C(=C1)C
Compound: Avenanthramide E
SMILES: O(C=1C=C(C=CC1O)/C=C/C(=O)NC=2C(=CC=CC2)C(O)=O)C
Compound: Menthyl ethylene glycol carbonate
SMILES: O(C1C(CCC(C1)C)C(C)C)C(OCCO)=O
Compound: 6-O-Methylcodeine
SMILES: O1C2C34C(C(N(CC3)C)CC5=C4C1=C(OC)C=C5)C=CC2OC
Compound: 5-Sulfo-1,3-benzenedicarboxylic acid
SMILES: S(O)(=O)(=O)C1=CC(=CC(=C1)C(O)=O)C(O)=O
Compound: Coriandrone C
SMILES: O1C2=C(C(OC)=C3C(=C2)C=C(OC3=O)CO)C=C1
Compound: Asparaginyl-Asparagine
SMILES: O=C(NC(CC(=O)N)C(O)=O)C(N)CC(=O)N
Compound: N2-Oxalylarginine
SMILES: OC(=O)C(NC(=O)C(O)=O)CCCN=C(N)N
Compound: Corticrocin
SMILES: OC(=O)\C=C\C=C\C=C\C=C\C=C\C=C\C(O)=O
Compound: Dihydrowyerone acid
SMILES: O1C(=CC=C1/C=C\C(O)=O)C(=O)C#CCCCC
Compound: Prolyl-Methionine
SMILES: S(CCC(NC(=O)C1NCCC1)C(O)=O)C
Compound: Dibutyl malate
SMILES: O(CCCC)C(=O)C(O)CC(OCCCC)=O
Compound: Aspartyl-Asparagine
SMILES: O=C(NC(CC(=O)N)C(O)=O)C(N)CC(O)=O
Compound: 4-Methoxyphenylethanol sulfate
SMILES: S(O)(O)(=O)=O.OC(C1=CC=C(OC)C=C1)C
Compound: Aspartyl-Aspartate
SMILES: O=C(NC(CC(O)=O)C(O)=O)C(N)CC(O)=O
Compound: (R)-reticuline
SMILES: COc1ccc(C[C@H]2N(C)CCc3cc(OC)c(O)cc23)cc1O
Compound: (+)-cis-5,6-Dihydro-5-hydroxy-4-methoxy-6-(2-phenylethyl)-2H-pyran-2-one
SMILES: O1C(CCC2=CC=CC=C2)C(O)C(OC)=CC1=O
Compound: 7-Hydroxy-6-(methoxyacetyl)-2,2-dimethyl-2H-1-benzopyran
SMILES: O1C(C=CC=2C1=CC(O)=C(C2)C(=O)COC)(C)C
Compound: Gibberellin A120
SMILES: O1C23C4C5(C(C2C(CC=C3)(C1=O)C)C(O)=O)CC(CC4)C(C5)=C
Compound: 7-[(6-Hydroxy-3,7-dimethyl-2,7-octadienyl)oxy]-2H-1-benzopyran-2-one
SMILES: OC(CC/C(=C/COC1=CC=2OC(=O)C=CC2C=C1)/C)C(C)=C
Compound: 2-Propenyl 3-(2-propenylsulfonyl)-1-propenyl disulfide
SMILES: S(=O)(=O)(C/C=C\SSCC=C)CC=C
Compound: (E)-2-Propenyl [3-(2-propenylthio)-2-propenyl] sulfate
SMILES: S(OC/C=C/SCC=C)(OCC=C)(=O)=O
Compound: 7-Dehydropregnenolone
SMILES: O[C@@H]1CC=2[C@@](C3C(C4[C@@](C(CC4)C(=O)C)(CC3)C)=CC2)(CC1)C
Compound: 4-Nerolidylcatechol
SMILES: OC=1C=C(C(CC/C=C(/CCC=C(C)C)\C)(C)C=C)C=CC1O
Compound: 5-Methoxycanthin-6-one
SMILES: O(C=1C(=O)N2C3=C(C=4C2=CC=CC4)C=CN=C3C1)C
Compound: 3-ketosucrose
SMILES: OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)C(=O)[C@H]2O)[C@@H](O)[C@@H]1O
Compound: 2-[(5-Methylsulfinyl)-4-penten-2-ynylidene]-1,6-dioxaspiro[4.4]non-3-ene
SMILES: S(=O)(/C=C\C#C\C=C/1\OC2(OCCC2)C=C1)C
Compound: 2-Methoxycanthin-6-one
SMILES: O(C1=NC2=C3N(C=4C(C3=C1)=CC=CC4)C(=O)C=C2)C
Compound: N'-Hydroxysaxitoxin
SMILES: OC1(O)C23N(CC1)C(=NC(C3N=C(N2)N)COC(=O)NO)N
Compound: Samin
SMILES: O1[C@@H]([C@@]2([C@](C1)([C@H](OC2)O)[H])[H])C3=CC=4OCOC4C=C3
Compound: Methionyl-Threonine
SMILES: S(CCC(N)C(=O)NC(C(O)C)C(O)=O)C
Compound: Methyl neopentyl phthalic acid
SMILES: O(CC(C)(C)C)C(=O)C=1C(=CC=CC1)C(OC)=O
Compound: (E)-Piperolein A
SMILES: O=C(N1CCCCC1)CCCC/C=C/C2=CC=3OCOC3C=C2
Compound: Blennin A
SMILES: OC1C2C(CC(C2)(C)C)C(C=C3C1COC3=O)C
Compound: (3beta,6beta)-Furanoeremophilane-3,6-diol
SMILES: OC1C2(C(CCC(O)C2C)CC=3OC=C(C13)C)C
Compound: Heliannuol D
SMILES: O1C(CCC(C2=C1C=C(C(O)=C2)C)C)C(O)(C)C
Compound: (6beta,8alpha)-6-Hydroxy-7(11)-eremophilen-12,8-olide
SMILES: O1C2CC3C(C(CCC3)C)(C(O)C2=C(C1=O)C)C
Compound: Ketosantalic acid
SMILES: O=C(CC1(C2(C3C2CC1C3)C)C)CC(C)C(O)=O
Compound: 3beta-Dihydroxymarasmene
SMILES: O1CC23C(C(C(O)CC2)(C)C)CC=C4C3C1OC4
Compound: 13-Hydroxymarasmene
SMILES: O1CC23C(C(CCC2)(CO)C)CC=C4C3C1OC4
Compound: Valerenolic acid
SMILES: OC1C2C(CCC(C2=C(C1)C)/C=C(\C)/C(O)=O)C
Compound: Ketopelenolide a
SMILES: O1[C@]2([C@]([C@H](C1=O)C)(CCC(=CCC(=O)[C@H](C2)C)C)[H])[H]
Compound: Lactaronecatorin A
SMILES: O1C(=O)C(CC(C=2CC(CC2)(C)C)C)=C(C1)CO
Compound: Cadabicilone
SMILES: O1C2C3C(CCC2C(C1=O)C)(CCC(=O)C3C)C
Compound: Heliannuol A
SMILES: O1C([C@@H](O)CC[C@H](C2=C1C=C(C(O)=C2)C)C)(C)C
Compound: (3beta,8beta)-3-Hydroxy-7(11)-eremophilen-12,8-olide
SMILES: O1C2CC3C(C(C(O)CC3)C)(CC2=C(C1=O)C)C
Compound: agmatine
SMILES: NCCCCNC(N)=N
Compound: Leucyl-Tryptophan
SMILES: O=C(NC(CC=1C=2C(NC1)=CC=CC2)C(O)=O)C(N)CC(C)C
Compound: [2,2-Bis(2-methylpropoxy)ethyl]benzene
SMILES: O(C(OCC(C)C)CC1=CC=CC=C1)CC(C)C
Compound: Tryptophyl-Isoleucine
SMILES: O=C(NC(C(CC)C)C(O)=O)C(N)CC=1C=2C(NC1)=CC=CC2
Compound: Pandamarilactonine A
SMILES: O1C(C2N(CCC2)CCCC=C3OC(=O)C(=C3)C)C=C(C1=O)C
Compound: Pandanamine
SMILES: O1/C(=C\CCCNCCC/C=C/2\OC(=O)C(=C2)C)/C=C(C1=O)C
Compound: Cocaethylene
SMILES: O([C@@H]1[C@@H]([C@@]2(N([C@@](CC2)(C1)[H])C)[H])C(OCC)=O)C(=O)C3=CC=CC=C3
Compound: N-Phenylacetylaspartic acid
SMILES: O=C(NC(CC(O)=O)C(O)=O)CC1=CC=CC=C1
Compound: alpha-oxycodol
SMILES: O1[C@@]2([C@]34[C@](O)(C(N(CC3)C)CC5=C4C1=C(OC)C=C5)CC[C@@H]2O)[H]
Compound: Cysteinyl-Methionine
SMILES: S(CCC(NC(=O)C(N)CS)C(O)=O)C
Compound: Methionyl-Cysteine
SMILES: S(CCC(N)C(=O)NC(CS)C(O)=O)C
Compound: S(8)-succinyldihydrolipoamide
SMILES: NC(=O)CCCCC(S)CCSC(=O)CCC(O)=O
Compound: 2-O-(Z-p-Hydroxycinnamoyl)-(x)-glyceric acid
SMILES: O(C(CO)C(O)=O)C(=O)\C=C\C1=CC=C(O)C=C1
Compound: 7-Hydroxy-2-methylisoflavone
SMILES: O1C(=C(C(=O)C2=C1C=C(O)C=C2)C3=CC=CC=C3)C
Compound: Methylhalfordinol
SMILES: O1C(C2=CC=C(OC)C=C2)=CN=C1C=3C=CC=NC3
Compound: Cohulupone
SMILES: O=C1C(CC=C(C)C)(CC=C(C)C)C(=O)C(=O)C1C(=O)C(C)C
Compound: (1(10)E,4E,6a,9b)-9-(2-Methylpropanoyloxy)-1(10),4,11(13)-germacratrien-12,6-olide
SMILES: O1C2C(CC(OC(=O)C(C)C)C(=CCCC(=C2)C)C)C(C1=O)=C
Compound: Panaquinquecol 6
SMILES: O1C(C1C(OC(=O)C)C#CC#CC(O)C=C)CCCCCCC
Compound: [8]-Dehydrogingerdione
SMILES: O=C(CCCCCCC)CC(=O)/C=C\C1=CC(OC)=C(O)C=C1
Compound: Menthyl pyrrolidone carboxylate
SMILES: O(C1C(CCC(C1)C)C(C)C)C(=O)N2CCCC2=O
Compound: Alanyl-Tyrosine
SMILES: OC(=O)C(NC(=O)C(N)C)CC1=CC=C(O)C=C1
Compound: Serinyl-Phenylalanine
SMILES: OC(=O)C(NC(=O)C(N)CO)CC1=CC=CC=C1
Compound: queuine
SMILES: Nc1nc2[nH]cc(CN[C@H]3C=C[C@H](O)[C@@H]3O)c2c(=O)[nH]1
Compound: b-Dihydrotetrabenazine
SMILES: OC1C(CN2C(C1)C=3C(CC2)=CC(OC)=C(OC)C3)CC(C)C
Compound: Prolyl-Histidine
SMILES: O=C(NC(CC=1NC=NC1)C(O)=O)C2NCCC2
Compound: 2-Phenylethyl 3-phenyl-2-propenoate
SMILES: O(CCC1=CC=CC=C1)C(=O)\C=C\C2=CC=CC=C2
Compound: Cinnamyl phenylacetate
SMILES: O(C(=O)CC1=CC=CC=C1)C\C=C\C2=CC=CC=C2
Compound: Acorusdiol
SMILES: O[C@H]1[C@@]2(CC[C@H](C(=O)C2=C([C@H](O)C1)C)C(C)C)C
Compound: (4R,5S,7R,11R)-11,12-Dihydroxy-1(10)-spirovetiven-2-one
SMILES: OC(C1CC2(CC1)C(CC(=O)C=C2C)C)(CO)C
Compound: Apotrichodiol
SMILES: O1[C@]2([C@@]([C@@]3([C@@]1(C=C(CC3)C)[H])C)(C[C@@H](O)C2)C)CO
Compound: 6alpha-Carissanol
SMILES: OC1C(CCC2(C1=C(C(=O)CC2)C)C)C(O)(C)C
Compound: alpha-Carissanol
SMILES: OC(C1CCC2(C(C1)=C(C(=O)C(O)C2)C)C)(C)C
Compound: Epioxylubimin
SMILES: OC1C(C2(CC(CC2)C(C)=C)C(CC1O)C=O)C
Compound: trimethylsulfonium
SMILES: C[S+](C)C
Compound: Dihydromyoporone
SMILES: OC(CC(CCC(=O)C=1C=COC1)C)CC(C)C
Compound: Piperalol
SMILES: O[C@H]1[C@]2([C@](CC(C2)(C)C)([C@H](C=C([C@@H]1CO)C=O)C)[H])[H]
Compound: Toxin FS2
SMILES: OC1CC(C2(CCC(O)(C=C2)C)C)(C(=C1)CO)C
Compound: Urodiolenone
SMILES: O[C@](C1C[C@]2([C@@H](CC(=O)C=C2CC1)C)C)(CO)C
Compound: Homodihydrocapsaicin
SMILES: O=C(NCC1=CC(OC)=C(O)C=C1)CCCCCCCC(C)C
Compound: 4-(3,4-Dihydroxyphenyl)-2,3-dihydro-2,3-dihydroxy-1H-phenalen-1-one
SMILES: OC1C=2C=3C(C(=O)C1O)=CC=CC3C=CC2C4=CC(O)=C(O)C=C4
Compound: Bis(2,5-dimethyl-3-furanyl) disulfide
SMILES: S(SC1=C(OC(=C1)C)C)C2=C(OC(=C2)C)C
Compound: Benzoyl meso-tartaric acid
SMILES: O(C(C(O)C(O)=O)C(O)=O)C(=O)C1=CC=CC=C1
Compound: 5,7-Dihydroxyisoflavone
SMILES: O1C=2C(C(=O)C(C3=CC=CC=C3)=C1)=C(O)C=C(O)C2
Compound: Phomarin
SMILES: OC=1C2=C(C(=O)C3=C(C2=O)C=CC(O)=C3)C=C(C1)C
Compound: naphthalene-1,2-diol
SMILES: Oc1ccc2ccccc2c1O
Compound: (S)-Neolitsine
SMILES: O1C=2C3=C4C(N(CCC4=CC2OC1)C)CC=5C3=CC=6OCOC6C5
Compound: Gravacridonol
SMILES: O1C(CC=2C=3N(C=4C(C(=O)C3C(O)=CC12)=CC=CC4)C)C(CO)=C
Compound: N-Methoxycarbonylanonaine
SMILES: O1C=2C3=C4C(N(CCC4=CC2OC1)C(OC)=O)CC=5C3=CC=CC5
Compound: 3,6-Dimethoxy-4-phenanthrenol
SMILES: OC=1C=2C3=C(C=CC2C=CC1OC)C=CC(OC)=C3
Compound: 2,6-Dimethoxy-4-phenanthrenol
SMILES: OC1=C2C3=C(C=CC2=CC(OC)=C1)C=CC(OC)=C3
Compound: N-Jasmonoylisoleucine
SMILES: O=C1C(C(CC1)CC(=O)NC(C(CC)C)C(O)=O)C/C=C/CC
Compound: Grevilline A
SMILES: O1/C(/C(O)=C(C2=CC=C(O)C=C2)C(=O)C1=O)=C/C3=CC=C(O)C=C3
Compound: (R)-MHD
SMILES: O[C@@H]1CC=2C(N(C=3C1=CC=CC3)C(=O)N)=CC=CC2
Compound: (S)-MHD
SMILES: O[C@H]1CC=2C(N(C=3C1=CC=CC3)C(=O)N)=CC=CC2
Compound: (E)-2,4,4'-Trihydroxychalcone
SMILES: OC1=C(/C=C/C(=O)C2=CC=C(O)C=C2)C=CC(O)=C1
Compound: (R)-5-phosphomevalonic acid
SMILES: C[C@@](O)(CCOP(O)(O)=O)CC(O)=O
Compound: 4'-Methoxybenzophenone-2-carboxylic acid
SMILES: O(C1=CC=C(C(=O)C=2C(=CC=CC2)C(O)=O)C=C1)C
Compound: 7E-Mycosinyl acetate
SMILES: O1C2(O/C(/C=C2)=C/C#CC#CC)C(OC(=O)C)C=C1
Compound: 2-Dehydro-O-desmethylangolensin
SMILES: OC1=C(C(=O)C(C2=CC=C(O)C=C2)=C)C=CC(O)=C1
Compound: 2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol
SMILES: O(C(CO)CO)C1=C(OC)C=C(CCCO)C=C1
Compound: dinor-Levomethadyl acetate
SMILES: O(C(C(CC(N)C)(C1=CC=CC=C1)C2=CC=CC=C2)CC)C(=O)C
Compound: Butyl dodecanoate
SMILES: O(C(=O)CCCCCCCCCCC)CCCC
Compound: Atroviridin
SMILES: O1C(C=CC=2C1=C(O)C=3OC4=C(C(=O)C3C2O)C=C(O)C=C4)(C)C
Compound: Dodecyl butyrate
SMILES: O(CCCCCCCCCCCC)C(=O)CCC
Compound: Hexyl decanoate
SMILES: O(CCCCCC)C(=O)CCCCCCCCC
Compound: O-Demethylforbexanthone
SMILES: O1C(C=CC=2C1=C(O)C=3OC=4C(C(=O)C3C2)=C(O)C=C(O)C4)(C)C
Compound: Demethoxykanugin
SMILES: O1C(C2=CC=3OCOC3C=C2)=C(OC)C(=O)C4=C1C=C(OC)C=C4
Compound: Octyl octanoate
SMILES: O(CCCCCCCC)C(=O)CCCCCCC
Compound: Dodecyl 2-methylpropanoate
SMILES: O(CCCCCCCCCCCC)C(=O)C(C)C
Compound: 2-(Ethylsulfonylmethyl)phenyl methylcarbamate
SMILES: S(=O)(=O)(CC=1C(OC(=O)NC)=CC=CC1)CC
Compound: Histidinyl-Cysteine
SMILES: SCC(NC(=O)C(N)CC=1NC=NC1)C(O)=O
Compound: Archangin
SMILES: O1C(C(OC)(C)C)=CC2=C1C=CC3=C2OC(=O)C=C3
Compound: rhapontigenin
SMILES: COC1=C(O)C=C(\C=C\C2=CC(O)=CC(O)=C2)C=C1
Compound: Demethylvestitol
SMILES: O1CC(CC2=C1C=C(O)C=C2)C3=C(O)C=C(O)C=C3
Compound: 5-Methoxyseselin
SMILES: O1C(C=CC=2C1=CC(OC)=C3C2OC(=O)C=C3)(C)C
Compound: (2S,3R,4R)-3,4,4'-Trihydroxyflavan
SMILES: O1C(C(O)C(O)C=2C1=CC=CC2)C3=CC=C(O)C=C3
Compound: O-beta-D-xylosylzeatin
SMILES: C\C(CO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)=C\CNc1ncnc2[nH]cnc12
Compound: 3',4',7-Trihydroxyisoflavan
SMILES: O1CC(CC2=C1C=C(O)C=C2)C3=CC(O)=C(O)C=C3
Compound: 3'-Hydroxyequol
SMILES: O1C[C@@H](CC2=C1C=C(O)C=C2)C3=CC(O)=C(O)C=C3
Compound: cis-4-Hydroxyequol
SMILES: O1C[C@@H]([C@H](O)C2=C1C=C(O)C=C2)C3=CC=C(O)C=C3
Compound: Glucosamine-1P
SMILES: P(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1N)CO)(O)(O)=O
Compound: Alkaloid AQC2
SMILES: O1C2CC(CCC=3NC=4C(C3CC1=O)=CC=CC4)(CNC2=O)CC
Compound: 2,3,7,11,15-Pentamethylhexadecanoic acid
SMILES: OC(=O)C(C(CCCC(CCCC(CCCC(C)C)C)C)C)C
Compound: 6-Hydroxy-8-heneicosanone
SMILES: OC(CCCCC)CC(=O)CCCCCCCCCCCCC
Compound: 8-Hydroxy-6-heneicosanone
SMILES: OC(CCCCCCCCCCCCC)CC(=O)CCCCC
Compound: 4-Hydroxy-6-heneicosanone
SMILES: OC(CC(=O)CCCCCCCCCCCCCCC)CCC
Compound: 6-Hydroxy-4-heneicosanone
SMILES: OC(CCCCCCCCCCCCCCC)CC(=O)CCC
Compound: cyanocob(III)alamin
SMILES: [H][C@@]1(C)CNC(=O)CC[C@]2(C)[C@@H](CC(N)=O)[C@@]3([H])N4C2=C(C)C2=[N+]5C(=CC6=[N+]7C(=C(C)C8=[N+]([C@]3(C)[C@@](C)(CC(N)=O)[C@@H]8CCC(N)=O)[Co-3]457(C#N)[n+]3cn([C@H]4O[C@H](CO)[C@@H](OP([O-])(=O)O1)[C@H]4O)c1cc(C)c(C)cc31)[C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O)C(C)(C)[C@@H]2CCC(N)=O
Compound: Urolithin D
SMILES: O1C2=C(C=3C(=CC(O)=C(O)C3)C1=O)C=CC(O)=C2O
Compound: Simulansine
SMILES: O1C(CCC(O)C(C)C)(C=CC2=C1C=3C(N(C2=O)C)=CC=CC3)C
Compound: Orientalone
SMILES: OC=1C2=C(C=C(C1C(=O)C)C)C(=O)C=C(OC)C2=O
Compound: Zapotinin
SMILES: O1C(C2=C(OC)C=CC=C2OC)=CC(=O)C3=C1C=CC(OC)=C3O
Compound: Ugaxanthone
SMILES: O1C2=C(CC=C(C)C)C(O)=CC(O)=C2C(=O)C3=C1C(O)=C(O)C=C3
Compound: Americanin A
SMILES: O1C(C(OC2=C1C=CC(=C2)/C=C/C=O)CO)C3=CC(O)=C(O)C=C3
Compound: Garbogiol
SMILES: O1C(C(C2=C1C=C(O)C3=C2OC=4C(C3=O)=C(O)C=CC4O)(C)C)C
Compound: Isoamericanin A
SMILES: O1[C@@H]([C@H](OC2=C1C=C(C=C2)/C=C/C=O)CO)C3=CC(O)=C(O)C=C3
Compound: 4'-Hydroxyflurbiprofen
SMILES: FC1=C(C=CC(C(C)C(O)=O)=C1)C2=CC=C(O)C=C2
Compound: Morusignin B
SMILES: O1C2=C(C(O)=C(CC=C(C)C)C(O)=C2)C(=O)C=3C1=C(O)C=CC3O
Compound: 4,5,6,7-Tetrachloro-2-trifluoromethylbenzimidazole
SMILES: FC(F)(F)c1nc2c(Cl)c(Cl)c(Cl)c(Cl)c2[nH]1
Compound: 4-nitrophenyl phosphate
SMILES: OP(O)(=O)Oc1ccc(cc1)[N+]([O-])=O
Compound: 5-Hydroxy-4',7,8-trimethoxyflavone
SMILES: O1C2=C(C(O)=CC(OC)=C2OC)C(=O)C=C1C3=CC=C(OC)C=C3
Compound: Asparaginyl-Gamma-glutamate
SMILES: O=C(NC(=O)C(N)CC(=O)N)CCC(N)C(O)=O
Compound: Americanin D
SMILES: O1C(C(C2=C1C(O)=CC(=C2)/C=C\C=O)CO)C3=CC(O)=C(O)C=C3
Compound: 5-Hydroxy-4,4',6-trimethoxyaurone
SMILES: O/1C=2C(=C(OC)C(O)=C(OC)C2)C(=O)\C1=C/C3=CC=C(OC)C=C3
Compound: Gamma-glutamyl-Asparagine
SMILES: O=C(N[C@@H](CC(=O)N)C(O)=O)CC[C@H](N)C(O)=O
Compound: 8-Hydroxy-4',5,7-trimethoxyflavone
SMILES: O1C2=C(C(OC)=CC(OC)=C2O)C(=O)C=C1C3=CC=C(OC)C=C3
Compound: Oxypinnatanine
SMILES: O1C(NC(=O)C(O)CC(N)C(O)=O)C(=CC1)CO
Compound: Methyl 2-(2-methoxy-4-hydroxyphenyl)-6-methoxy-3-benzofurancarboxylate
SMILES: O1C(=C(C2=C1C=C(OC)C=C2)C(OC)=O)C3=C(OC)C=C(O)C=C3
Compound: 7-Hydroxy-3,4',8-trimethoxyflavone
SMILES: O1C2=C(C(=O)C(OC)=C1C3=CC=C(OC)C=C3)C=CC(O)=C2OC
Compound: Apigravin
SMILES: O1C=2C(=CC(CC=C(C)C)=C(O)C2OC)C=CC1=O
Compound: (E)-Suberenol
SMILES: OC(/C=C/C=1C=C2C(OC(=O)C=C2)=CC1OC)(C)C
Compound: Citrusal
SMILES: O1C=2C(CC(C)(C)C=O)=C(OC)C=CC2C=CC1=O
Compound: (R)-Meranzin
SMILES: O1C(C1CC=2C=3OC(=O)C=CC3C=CC2OC)(C)C
Compound: (S)-Auraptenol
SMILES: O1C=2C(CC(O)C(C)=C)=C(OC)C=CC2C=CC1=O
Compound: Dihydrowyerone
SMILES: O1C(=CC=C1/C=C\C(OC)=O)C(=O)C#CCCCC
Compound: 7-Methoxy-5-prenyloxycoumarin
SMILES: O(C=1C2=C(OC(=O)C=C2)C=C(OC)C1)CC=C(C)C
Compound: 5,6-Dihydroyangonin
SMILES: O1C(CC(OC)=CC1=O)/C=C/C2=CC=C(OC)C=C2
Compound: 7,8-Dihydroyangonin
SMILES: O1C(CCC2=CC=C(OC)C=C2)=CC(OC)=CC1=O
Compound: Dictyoquinazol B
SMILES: O(C1=CC=2CN(CN(C2C=C1)C=O)C3=C(C=C(OC)C=C3)CO)C
Compound: 3-(1,1-Dimethylallyl)scopoletin
SMILES: O1C(=O)C(C(C)(C)C=C)=CC=2C1=CC(O)=C(OC)C2
Compound: 4-(2-aminophenyl)-2,4-dioxobutanoic acid
SMILES: Nc1ccccc1C(=O)CC(=O)C(O)=O
Compound: 7-Hydroxy-5-isopropyl-2-methoxy-3-methyl-1,4-naphthoquinone
SMILES: O(C1=C(C(=O)C=2C(C(C)C)=CC(O)=CC2C1=O)C)C
Compound: Anhydromarasmone
SMILES: O1[C@]2(OCC=3[C@]2([C@@]4([C@](C(C=CC4=O)(C)C)(CC3)[H])C1=O)[H])[H]
Compound: Wyerol
SMILES: O1C(C(O)C#C/C=C\CC)=CC=C1/C=C\C(OC)=O
Compound: Sclareapinone
SMILES: OC(C(=O)CCC=1C2=C(C=C(C(C)C)C(=O)C2=O)C=CC1C)(C)C
Compound: Pergillin
SMILES: O1C(O)(CC2=C(C1)C=3OC(C(=O)C3C=C2)=C(C)C)C
Compound: 8-Methoxygravelliferone
SMILES: O1C=2C(C=C(C(C)(C)C=C)C1=O)=CC(=C(O)C2OC)CC=C(C)C
Compound: Kanzonol Q
SMILES: O1C(CCC2=C1C=C3OC(=O)C=CC3=C2OC)(C)C
Compound: Sagequinone methide A
SMILES: O1[C@]2([C@@]3([C@](CCCC3(C)C)(C=4C(=C2)C=C(C(=O)C4O)C(C)C)C1=O)[H])[H]
Compound: 5-Geranyloxy-7-methoxycoumarin
SMILES: O(C\C=C(\CCC=C(C)C)/C)C=1C2=C(OC(=O)C=C2)C=C(OC)C1
Compound: Asparaginyl-Lysine
SMILES: OC(=O)C(NC(=O)C(N)CC(=O)N)CCCCN
Compound: L-homocitrulline
SMILES: N[C@@H](CCCCNC(N)=O)C(O)=O
Compound: (all-E)-Crocetin
SMILES: OC(=O)\C(=C\C=C\C(=C/C=C/C=C(/C=C/C=C(/C)\C(O)=O)\C)\C)\C
Compound: Lysyl-Asparagine
SMILES: O=C(NC(CC(=O)N)C(O)=O)C(N)CCCCN
Compound: Verimol H
SMILES: O1C(C(OC(C1C)C2=CC=C(OC)C=C2)C)C3=CC=C(OC)C=C3
Compound: Aspartyl-Glutamate
SMILES: O=C(NC(CCC(O)=O)C(O)=O)C(N)CC(O)=O
Compound: Glutamyl-Aspartate
SMILES: O=C(N[C@@H](CC([O-])=O)C([O-])=O)[C@@H]([NH3+])CCC([O-])=O
Compound: 12-Methoxy-8,11,13-abietatrien-20,11-olide
SMILES: O1C(=O)C2C3C(C(CC2)(C)C)CCC=4C3=C1C(OC)=C(C4)C(C)C
Compound: Camelinin
SMILES: S(=O)(CCCCCCCCCCN=C=S)C
Compound: xi-Anomuricine
SMILES: OC1=C2C(C(NCC2)CC3=CC=C(OC)C=C3)=CC(OC)=C1OC
Compound: Retrofractamide C
SMILES: O1C=2C=C(\C=C\CCCC/C=C/C(=O)NCC(C)C)C=CC2OC1
Compound: (8E)-Piperamide-C9:1
SMILES: O=C(N1CCCC1)CCCCCC/C=C\C2=CC=3OCOC3C=C2
Compound: Pipertipine
SMILES: O=C(N1CCCCC1)CCCCC/C=C/C2=CC=3OCOC3C=C2
Compound: N-desethyloxybutynin
SMILES: OC(C1CCCCC1)(C2=CC=CC=C2)C(OCC#CCNCC)=O
Compound: Carbadox
SMILES: [O-][N+]=1C=2C([N+]([O-])=CC1\C=N\NC(OC)=O)=CC=CC2
Compound: 5-Hydroxydantrolene
SMILES: O1C(C2=CC=C([N+]([O-])=O)C=C2)=CC=C1\C=N\N3C(O)C(=O)NC3=O
Compound: Aflatoxin M2
SMILES: O1C2OC=3C(C2(O)CC1)=C4OC(=O)C5=C(C4=C(OC)C3)CCC5=O
Compound: (S)-Rutaretin
SMILES: O1C(C(O)(C)C)CC2=C1C(O)=C3OC(=O)C=CC3=C2
Compound: Demethoxysudachitin
SMILES: O1C=2C(=C(O)C(OC)=C(O)C2OC)C(=O)C=C1C3=CC=C(O)C=C3
Compound: Prudomestin
SMILES: O1C2=C(C(=O)C(O)=C1C3=CC=C(OC)C=C3)C(O)=CC(O)=C2OC
Compound: Dorsteniol
SMILES: O1C(C(O)(CO)C)CC2=C1C=C3OC(=O)C=CC3=C2
Compound: 3,4-Dihydroxyphenacyl caffeate
SMILES: O(CC(=O)C1=CC(O)=C(O)C=C1)C(=O)\C=C\C2=CC(O)=C(O)C=C2
Compound: 3-hydroxyphenylacetic acid
SMILES: OC(=O)Cc1cccc(O)c1
Compound: Celereoin
SMILES: O1C(C(O)(C)C)CC2=C1C=C3OC(=O)C=CC3=C2O
Compound: Hydroxyprolyl-Methionine
SMILES: S(CCC(NC(=O)C1NCC(O)C1)C(O)=O)C
Compound: 1,3,5-Trihydroxy-6,7-dimethoxy-2-methylanthraquinone
SMILES: OC1=C2C(C(=O)C=3C(C2=O)=CC(OC)=C(OC)C3O)=CC(O)=C1C
Compound: Methionyl-Hydroxyproline
SMILES: S(CCC(N)C(=O)N1C(CC(O)C1)C(O)=O)C
Compound: Trifolian
SMILES: O1C2C(C=3C1=CC=4OCOC4C3)COC5=C2C(O)=C(OC)C(O)=C5
Compound: Aflatoxin B2a
SMILES: O1[C@@]2(OC=3C([C@@]2(C[C@@H]1O)[H])=C4OC(=O)C5=C(C4=C(OC)C3)CCC5=O)[H]
Compound: pilosin
SMILES: COC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C(OC)=C(O)C(O)=C2O1
Compound: Caryatin
SMILES: O1C2=C(C(=O)C(OC)=C1C3=CC(O)=C(O)C=C3)C(OC)=CC(O)=C2
Compound: 3',4'-Di-O-methylquercetin
SMILES: O1C(C2=CC(OC)=C(OC)C=C2)=C(O)C(=O)C=3C1=CC(O)=CC3O
Compound: Dihydrosuberenol
SMILES: OC(CCC1=C(OC)C=C2OC(=O)C=CC2=C1)(C)C
Compound: 3-D-glucuronosyl-N(2),6-disulfo-beta-D-glucosamine
SMILES: O[C@@H]1O[C@H](COS(O)(=O)=O)[C@@H](O)[C@H](OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@H]1NS(O)(=O)=O
Compound: Cicerin
SMILES: O1CC(C=2C(OC)=CC=3OCOC3C2)C(=O)C=4C1=CC(O)=CC4O
Compound: Armexifolin
SMILES: O1C2C=3C(CCC2C(C1=O)=C)(C(O)CC(=O)C3C)C
Compound: 5,7-Dihydroxy-8,4'-dimethoxyisoflavone
SMILES: O1C2=C(C(=O)C(C3=C(O)C=C(OC)C=C3)=C1)C(O)=CC(O)=C2OC
Compound: Enokipodin D
SMILES: O[C@H]1[C@@](C(C(=O)C1)(C)C)(C=2C(=O)C=C(C(=O)C2)C)C
Compound: Dihydrowyerol
SMILES: O1C(C(O)C#CCCCC)=CC=C1/C=C\C(OC)=O
Compound: Alnustone
SMILES: O=C(CCC1=CC=CC=C1)\C=C\C=C\C2=CC=CC=C2
Compound: 2',2'-Difluorodeoxyuridine
SMILES: FC1(F)[C@H](O)[C@H](O[C@H]1N2C(=O)NC(=O)C=C2)CO
Compound: Aspartyl-Methionine
SMILES: S(CCC(NC(=O)C(N)CC(O)=O)C(O)=O)C
Compound: 3-Hydroxy-4-butanolide
SMILES: O1C(C(O)C(O)C(O)C1OC2CC(OC2)=O)CO
Compound: Hulupinic acid
SMILES: O=C1C(CC=C(C)C)(CC=C(C)C)C(=O)C(O)=C1O
Compound: geraniol
SMILES: CC(C)=CCC\C(C)=C\CO
Compound: Heliespirone A
SMILES: O1[C@@]2([C@H](C[C@]1(C(O)(C)C)[H])C=C)CC(=O)C(=CC2=O)C
Compound: Curcolonol
SMILES: O[C@]1([C@]2([C@]([C@H](O)CC1)(CC=3OC=C(C3C2=O)C)C)[H])C
Compound: 4-Hydroxydehydromyoporone
SMILES: OC(CCC(=O)C=1C=COC1)(CC(=O)C=C(C)C)C
Compound: Isoamberboin
SMILES: O1C2C3C(CC(=O)C3C)C(CC(O)C2C(C1=O)C)=C
Compound: Thellungianin G
SMILES: O1C(C1C)C2=C(OC(=O)C(CC)C)C=CC(OC)=C2
Compound: (10R,11R)-Pterosin L
SMILES: OC1C(C(=O)C2=C1C=C(C(=C2C)CCO)C)(CO)C
Compound: 15-Hydroxymarasmen-3-one
SMILES: O1C(O)C23C(C(C(=O)CC2)(C)C)CC=C4C3C1OC4
Compound: O-Formyloreadone
SMILES: O1C(OC=O)C2C3C(C(CCC3=O)(C)C)CC=C2C1
Compound: (1beta,8beta)-1,8-Dihydroxy-3,7(11)-eudesmadien-12,8-olide
SMILES: O1C2(O)CC3(C(CC2=C(C1=O)C)C(=CCC3O)C)C
Compound: Alkhanin
SMILES: O1C2C(CCC3(C2=C(C(=O)CC3O)C)C)C(C1=O)C
Compound: methanofuran
SMILES: NCc1cc(COc2ccc(CCNC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@@H]([C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)cc2)co1
Compound: Tavulin
SMILES: O1C2C(C(O)C=C(CCC(O)C(=C2)C)C)C(C1=O)=C
Compound: Istanbulin A
SMILES: O1[C@@]2(O)C[C@@]3([C@]([C@@H](CCC3=O)C)(CC2=C(C1=O)C)C)[H]
Compound: Blennin B
SMILES: OC1C2CC(CC2=C(CC3=C1C(OC3=O)O)C)(C)C
Compound: Umbellifolide
SMILES: O1C2CC(C(=O)CC2C(C1=O)=C)(CCCC(=O)C)C
Compound: Enokipodin C
SMILES: O1[C@@]2(O)C([C@]([C@H](O)C2)(C3=C1C=C(C(O)=C3)C)C)(C)C
Compound: (8betaOH,10beta)-8-Hydroxy-3-oxo-7(11)-eremophilen-12,8-olide
SMILES: O1C2(O)CC3C(C(C(=O)CC3)C)(CC2=C(C1=O)C)C
Compound: Pandamarilactone 31
SMILES: O(C1(CC=2N(CCCC2C1=O)CCC/C=C\3/OC(=O)C(=C3)C)C)C
Compound: 3-hydroxydecanoyl carnitine
SMILES: O(C(C[N+](C)(C)C)CC([O-])=O)C(=O)CC(O)CCCCCCC
Compound: Piperolactam A
SMILES: O(C1=C(O)C2=C3C(NC(=O)C3=C1)=CC=4C2=CC=CC4)C
Compound: 2-O-p-Coumaroyltartronic acid
SMILES: O(C(C(O)=O)C(O)=O)C(=O)\C=C\C1=CC=C(O)C=C1
Compound: (E)-4-[5-(4-Hydroxyphenoxy)-3-penten-1-ynyl]phenol
SMILES: O(C1=CC=C(O)C=C1)C/C=C\C#CC2=CC=C(O)C=C2
Compound: 3-Phenylpropyl cinnamate
SMILES: O(CCCC1=CC=CC=C1)C(=O)/C=C/C2=CC=CC=C2
Compound: Adhumulinic acid
SMILES: OC1C(C(=O)C(C1=O)C(=O)C(CC)C)CC=C(C)C
Compound: Blennin D
SMILES: OC12C(CC(C1)(C)C)C(O)C3C(=CC2C)C(OC3)=O
Compound: Absindiol
SMILES: O1C2C3C(C(CC(O)C2C(C1=O)C)C)CC(O)C3=C
Compound: (R)-Athanagrandione
SMILES: OC(CC(=O)CC(C)C)(CCC(=O)C=1C=COC1)C
Compound: 10-Hydroxymyoporone
SMILES: OC(C(C)C)C(=O)CC(CCC(=O)C=1C=COC1)C
Compound: (6beta,8betaOH)-6,8-Dihydroxy-7(11)-eremophilen-12,8-olide
SMILES: O1C2(O)CC3C(C(CCC3)C)(C(O)C2=C(C1=O)C)C
Compound: 3,14-Dihydroxy-11,13-dihydrocostunolide
SMILES: O1C2C(C(C1=O)C)CCC(=CCC(O)C(=C2)C)CO
Compound: Arlatin
SMILES: O1C2C3C(O)(C(O)(CCC2C(C1=O)C)C)CC=C3C
Compound: cis-4-coumaric acid
SMILES: OC(=O)\C=C/c1ccc(O)cc1
Compound: 7-Hydroxyterpineol 8-glucoside
SMILES: O(C(C1CCC(=CC1)CO)(C)C)C2OC(C(O)C(O)C2O)CO
Compound: 1alpha,15-Dihydroxymarasmene
SMILES: O1C(O)[C@@]23[C@](C(CC[C@@H]2O)(C)C)(CC=C4[C@@]3([C@@]1(OC4)[H])[H])[H]
Compound: (1S,2S,4R)-1,8-Epoxy-p-menthan-2-ol glucoside
SMILES: O1C2(C(OC3OC(C(O)C(O)C3O)CO)CC(C1(C)C)CC2)C
Compound: 1,8-Epoxy-p-menthan-4-ol glucoside
SMILES: O1C2(CCC(OC3OC(C(O)C(O)C3O)CO)(C1(C)C)CC2)C
Compound: 3alpha,15-Dihydroxymarasmene
SMILES: O1C(O)C23C(C(C(O)CC2)(C)C)CC=C4C3C1OC4
Compound: (1R,2R,4S,6R)-2,6-Fenchanediol 2-O-b-D-glucoside
SMILES: O(C1C2(CC(C1(C)C)CC2O)C)C3OC(C(O)C(O)C3O)CO
Compound: Arabsin
SMILES: O1C2C3C(CC(O)C2C(C1=O)C)(CCC(=O)C3C)C
Compound: (1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside
SMILES: O(C1C2(CC(C1(C)C)C(O)C2)C)C3OC(C(O)C(O)C3O)CO
Compound: Alkhanol
SMILES: O1C2C(CCC3(C2=C(C(O)CC3O)C)C)C(C1=O)C
Compound: (1alpha,4alpha,5beta,6alpha,11betaH)-1,4-Epoxy-5-hydroxy-10(14)-germacren-12,6-olide
SMILES: O1C2(C(O)C3OC(=O)C(C3CCC(C1CC2)=C)C)C
Compound: (1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside
SMILES: O(C1(C2C(C2)(C(O)C1)C(C)C)C)C3OC(C(O)C(O)C3O)CO
Compound: (1R,3S,4S)-1,8-Epoxy-p-menthan-3-ol glucoside
SMILES: O1C2(CC(OC3OC(C(O)C(O)C3O)CO)C(C1(C)C)CC2)C
Compound: 1alpha-Hydroxyarbusculin A
SMILES: O1C2C3C(CCC2C(C1=O)=C)(C(O)CCC3(O)C)C
Compound: Sporol
SMILES: O1[C@@]23O[C@@]4(C[C@]([C@@]25CC[C@](OC5)(C3)C)([C@]1(C4)CO)C)[H]
Compound: 6Z-8-Hydroxygeraniol 8-O-glucoside
SMILES: O1C(C(O)C(O)C(O)C1OC/C=C(/CC/C=C(\CO)/C)\C)CO
Compound: Betulalbuside A
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC/C(=C/CCC(O)(C)C=C)/C)CO
Compound: (2E,4E,7R)-2,7-Dimethyl-2,4-octadiene-1,8-diol 8-O-b-D-glucopyranoside
SMILES: O1C(C(O)C(O)C(O)C1OCC(C\C=C/C=C(\CO)/C)C)CO
Compound: 7-Hydroxytrichodermol
SMILES: O1C2(C3([C@@]4([C@](O[C@@]2(C[C@H]3O)[H])(C=C(C[C@H]4O)C)[H])C)C)C1
Compound: (4R,6S)-p-Menth-1-ene-4,6-diol 4-glucoside
SMILES: O(C1(CC(O)C(=CC1)C)C(C)C)C2OC(C(O)C(O)C2O)CO
Compound: Ipomeamaronolide
SMILES: O1[C@@](CC[C@@H]1C2=CCOC2=O)(CC(=O)CC(C)C)C
Compound: Isoleptospermone
SMILES: O=C1C(C(=O)C(C(=O)C1(C)C)C(=O)C(CC)C)(C)C
Compound: (1S,2R,4R)-p-Menth-8-ene-2,10-diol 2-glucoside
SMILES: O(C1C(CCC(C1)C(CO)=C)C)C2OC(C(O)C(O)C2O)CO
Compound: Deoxyartemsinin
SMILES: O1[C@@]2(OC(=O)[C@@H]([C@@]3(C2C([C@@H](C=C3)C)CC[C@]1(O)C)[H])C)[H]
Compound: Mahanimbinol
SMILES: OC1=C(C=2NC=3C(C2C=C1C)=CC=CC3)C/C=C(/CCC=C(C)C)\C
Compound: 14,19-Didehydrocondyfolan
SMILES: N12C/3C4(C(NC=5C4=CC=CC5)CC(\C3=C/C)CC1)CC2
Compound: N-2-[4-(3,3-Dimethylallyloxy)phenyl]ethylcinnamide
SMILES: O(C1=CC=C(CCNC(=O)/C=C\C2=CC=CC=C2)C=C1)CC=C(C)C
Compound: Dolineone
SMILES: O1C2C(C=3C(OC2)=CC=4OCOC4C3)C(=O)C5=C1C=C6OC=CC6=C5
Compound: Dehydroneotenone
SMILES: O1C2=C(C(=O)C(C=3C(OC)=CC=4OCOC4C3)=C1)C=C5C(OC=C5)=C2
Compound: 3'-HPPH
SMILES: O=C1NC(=O)N[C@@]1(C2=CC(O)=CC=C2)C3=CC=CC=C3
Compound: Trigraecum
SMILES: O1C=2C(C(=O)C=C1C3=CC=CC=C3)=CC(OC)=C(O)C2
Compound: methylmalonate(2-)
SMILES: CC(C([O-])=O)C([O-])=O
Compound: 8-Hydroxy-1-methoxy-3-methylanthraquinone
SMILES: O(C=1C2=C(C(=O)C3=C(C2=O)C(O)=CC=C3)C=C(C1)C)C
Compound: 1,3-Dimethoxyanthraquinone
SMILES: O(C=1C2=C(C(=O)C=3C(C2=O)=CC=CC3)C=C(OC)C1)C
Compound: Phenytoin arene-oxide
SMILES: O1C2C1C=CC(C3(NC(=O)NC3=O)C4=CC=CC=C4)=C2
Compound: Hydroxyprolyl-Histidine
SMILES: OC1CC(NC1)C(=O)NC(CC=2NC=NC2)C(O)=O
Compound: Histidinyl-Hydroxyproline
SMILES: OC1CC(N(C1)C(=O)C(N)CC=2NC=NC2)C(O)=O
Compound: Eugenyl benzoate
SMILES: O(C1=C(OC)C=C(CC=C)C=C1)C(=O)C2=CC=CC=C2
Compound: Histidinyl-Leucine
SMILES: O=C(NC(CC(C)C)C(O)=O)C(N)CC=1NC=NC1
Compound: Nb-Feruloyltryptamine
SMILES: O=C(NCCC=1C=2C(NC1)=CC=CC2)/C=C/C3=CC(OC)=C(O)C=C3
Compound: Hesperaline
SMILES: O(CC[N+](C)(C)C)C(=O)C1=CC(OC)=C(OC)C=C1
Compound: Deoxydihydro-artemisinin
SMILES: O1[C@]23[C@@]4([C@@H](CC[C@]2([C@H](C(O[C@@]3(OC1(CC4)C)[H])O)C)[H])C)[H]
Compound: UDP-L-rhamnose
SMILES: C[C@@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H](O)[C@H]1O
Compound: 8-Hydroxydaidzein
SMILES: O1C2=C(C(=O)C(C3=CC=C(O)C=C3)=C1)C=CC(O)=C2O
Compound: Licochalcone A
SMILES: OC1=C(C(C)(C)C=C)C=C(C(OC)=C1)/C=C/C(=O)C2=CC=C(O)C=C2
Compound: Archangelin
SMILES: O(CC=1CCC(CC1C)(C)C)C=2C3=C(OC=C3)C=C4OC(=O)C=CC24
Compound: Rhababerone
SMILES: O=C1C2=C(C(=O)C=3C1=C(O)C=CC3O)C=C(O)C(=C2)C
Compound: Licoagrocarpin
SMILES: O1[C@@]2([C@](C3=C1C=C(OC)C=C3)(COC4=C2C=CC(O)=C4CC=C(C)C)[H])[H]
Compound: 2'-O-Methylglabridin
SMILES: O1CC(CC2=C1C3=C(OC(C=C3)(C)C)C=C2)C4=C(OC)C=C(O)C=C4
Compound: Rheinanthrone
SMILES: O=C1C2=C(CC3=C1C(O)=CC=C3)C=C(C=C2O)C(O)=O
Compound: 9-[(3,7-Dimethyl-2,6-octadienyl)oxy]-7H-furo[3,2-g][1]benzopyran-7-one
SMILES: O(C=1C=2OC=CC2C=C3C1OC(=O)C=C3)C\C=C(\CCC=C(C)C)/C
Compound: 2-Hydroxy-4-methoxy-3-(3-methyl-2-butenyl)-6-(2-phenylethenyl)benzoic acid
SMILES: O(C1=C(CC=C(C)C)C(O)=C(C(=C1)/C=C/C2=CC=CC=C2)C(O)=O)C
Compound: Aspartyl-Histidine
SMILES: O=C(NC(CC=1NC=NC1)C(O)=O)C(N)CC(O)=O
Compound: N-(2,3-dihydroxybenzoyl)-L-serine
SMILES: OC[C@H](NC(=O)c1cccc(O)c1O)C(O)=O
Compound: 6-Hydroxy-4-methoxy-3-(3-methyl-2-butenyl)-2-(2-phenylethenyl)benzoic acid
SMILES: O(C1=C(C(=C(C(O)=C1)C(O)=O)C=CC2=CC=CC=C2)CC=C(C)C)C
Compound: Gancaonin X
SMILES: O1CC(CC=2C1=CC=3OC(C=CC3C2)(C)C)C4=C(O)C=C(OC)C=C4
Compound: 3,5-Dimethoxy-2,7-phenanthrenediol
SMILES: O(C1=C2C=3C(C=CC2=CC(O)=C1)=CC(O)=C(OC)C3)C
Compound: Isomedicarpin
SMILES: O1[C@@]2([C@](C3=C1C=C(O)C=C3)(COC4=C2C=CC(OC)=C4)[H])[H]
Compound: 18-carboxy dinor Leukotriene B4
SMILES: OC(CCCC(O)=O)C=CC=CC=CC(O)CC=CCCC(O)=O
Compound: Pinostrobin chalcone
SMILES: O(C1=CC(O)=C(C(O)=C1)C(=O)/C=C/C2=CC=CC=C2)C
Compound: Dihydroformononetin
SMILES: O1CC(C2=CC=C(OC)C=C2)C(=O)C3=C1C=C(O)C=C3
Compound: Santalyl phenylacetate
SMILES: O(CC(=CCCC1(C2CC(C1=C)CC2)C)C)C(=O)CC3=CC=CC=C3
Compound: 4-O-Methylpinosylvic acid
SMILES: O(C1=CC(=C(C(O)=C1)C(O)=O)/C=C/C2=CC=CC=C2)C
Compound: alpha-Santalyl phenylacetate
SMILES: O(C/C(=C\CC[C@]1(C2([C@@]3([C@]2(CC1C3)[H])[H])C)C)/C)C(=O)CC4=CC=CC=C4
Compound: dithioerythritol
SMILES: O[C@@H](CS)[C@H](O)CS
Compound: Vulgaxanthin I
SMILES: OC(=O)C1NC(=C\C(\C1)=C/C=N/C(CCC(=O)N)C(O)=O)C(O)=O
Compound: 1-Hydroxyrutacridone epoxide
SMILES: O1C(C2OC3=C(C2O)C=4N(C=5C(C(=O)C4C(O)=C3)=CC=CC5)C)(C1)C
Compound: 20-Hydroxyrutacridone epoxide
SMILES: O1C(C2OC3=C(C2)C=4N(C=5C(C(=O)C4C(O)=C3)=CC=CC5)C)(C1)CO
Compound: 8-Oxohexadecanoic acid
SMILES: O=C(CCCCCCCC)CCCCCCC(O)=O
Compound: 9-Oxohexadecanoic acid
SMILES: O=C(CCCCCCCC(O)=O)CCCCCCC
Compound: 11-Oxohexadecanoic acid
SMILES: O=C(CCCCCCCCCC(O)=O)CCCCC
Compound: Dehydropipernonaline
SMILES: O=C(N1CCCCC1)/C=C/C=C/CC/C=C/C2=CC=3OCOC3C=C2
Compound: Dolichin B
SMILES: O1C2C(C3=C1C(C[C@H](O)C(C)=C)=C(O)C=C3)COC4=C2C=CC(O)=C4
Compound: (S)-4',5,7-Trihydroxy-3'-prenylflavanone
SMILES: O1C(CC(=O)C=2C1=CC(O)=CC2O)C3=CC(CC=C(C)C)=C(O)C=C3
Compound: Glyceollidin I
SMILES: O1C2C(O)(C3=C1C=C(O)C=C3)COC4=C2C=CC(O)=C4CC=C(C)C
Compound: 14'-apo-beta-carotenal
SMILES: [H]C(=O)\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C
Compound: 1-Hydroxy-3,7-dimethoxyxanthone
SMILES: O1C=2C(C(=O)C3=C1C=CC(OC)=C3)=C(O)C=C(OC)C2
Compound: (S)-4',5,7-Trihydroxy-6-prenylflavanone
SMILES: O1C(CC(=O)C2=C1C=C(O)C(=C2O)CC=C(C)C)C3=CC=C(O)C=C3
Compound: 4',5,8-Trihydroxyflavanone
SMILES: O1C(CC(=O)C=2C1=C(O)C=CC2O)C3=CC=C(O)C=C3
Compound: Glyceollidin II
SMILES: O1C2C(O)(C3=C1C=C(O)C=C3)COC4=C2C=C(C(O)=C4)CC=C(C)C
Compound: Moracin J
SMILES: O1C=2C(C=C1C3=CC(O)=CC(O)=C3)=CC(O)=C(OC)C2
Compound: 3,4,9-Trihydroxypterocarpan
SMILES: O1C2C(C3=C1C=C(O)C=C3)COC4=C2C=CC(O)=C4O
Compound: Morachalcone A
SMILES: OC=1C(CC=C(C)C)=C(O)C=CC1C(=O)/C=C/C2=C(O)C=C(O)C=C2
Compound: 1-Hydroxy-3,5-dimethoxy-2-prenylxanthone
SMILES: O1C=2C(=C(O)C(CC=C(C)C)=C(OC)C2)C(=O)C3=C1C(OC)=CC=C3
Compound: (2R,3R)-3,4',7-Trihydroxyflavanone
SMILES: O1C(C(O)C(=O)C2=C1C=C(O)C=C2)C3=CC=C(O)C=C3
Compound: 3'-Hydroxydihydrodaidzein
SMILES: O1CC(C2=CC(O)=C(O)C=C2)C(=O)C3=C1C=C(O)C=C3
Compound: N-methyltyramine
SMILES: CNCCc1ccc(O)cc1
Compound: 6-Hydroxydihydrodaidzein
SMILES: O1CC(C(=O)C=2C1=CC(O)=C(O)C2)C3=CC=C(O)C=C3
Compound: 8-Hydroxydihydrodaidzein
SMILES: O1CC(C(=O)C2=C1C(O)=C(O)C=C2)C3=CC=C(O)C=C3
Compound: Isovestitol
SMILES: O1CC(CC2=C1C=C(O)C=C2)C3=C(OC)C=C(O)C=C3
Compound: 2,4,6-Trimethoxybenzophenone
SMILES: O(C1=C(C(OC)=CC(OC)=C1)C(=O)C2=CC=CC=C2)C
Compound: Marminal
SMILES: O(C\C=C(\CCC=O)/C)C1=CC=2OC(=O)C=CC2C=C1
Compound: 3'-O-Methylequol
SMILES: O1C[C@@H](CC2=C1C=C(O)C=C2)C3=CC(OC)=C(O)C=C3
Compound: 4',7-Dihydroxy-3'-methoxyisoflavan
SMILES: O1CC(CC2=C1C=C(O)C=C2)C3=CC(OC)=C(O)C=C3
Compound: 4',7-Dihydroxy-6-methoxyisoflavan
SMILES: O1CC(CC=2C1=CC(O)=C(OC)C2)C3=CC=C(O)C=C3
Compound: 6-O-Methylequol
SMILES: O1C[C@@H](CC=2C1=CC(O)=C(OC)C2)C3=CC=C(O)C=C3
Compound: Decarbamoylneosaxitoxin
SMILES: OC1(O)[C@]23N(CC1)C(N(O)[C@H]([C@@]3(N=C(N2)N)[H])CO)=N
Compound: D-iditol
SMILES: OC[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)CO
Compound: 11-Hydroxytubotaiwine
SMILES: O(C(=O)C=1C2C(C3N(CCC34C1NC5=C4C=CC(O)=C5)CC2)CC)C
Compound: (S)-Verimol F
SMILES: OC(C(C1=CC=C(OC)C=C1)C2=CC=C(OC)C=C2)C
Compound: Piperochromenoic acid
SMILES: O1C(CC/C=C(/CCC=C(C)C)\C)(C=CC2=C1C=CC(=C2)C(O)=O)C
Compound: Glutaconylcarnitine
SMILES: O([C@H](C[N+](C)(C)C)CC([O-])=O)C(=O)/C=C/CC(O)=O
Compound: N-Despropyl-rotigotine
SMILES: S1C(CCNC2CCC3=C(C2)C=CC=C3O)=CC=C1
Compound: Alloathyriol
SMILES: O1C=2C(C(=O)C=3C1=CC(O)=CC3O)=CC(OC)=C(O)C2
Compound: N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(5-methylpyridin-2-yl)ethyl)oxalamide
SMILES: O(C1=C(CNC(=O)C(=O)NCCC2=NC=C(C=C2)C)C=CC(=C1)C)C
Compound: 1,3,6-Trihydroxy-5-methoxyxanthone
SMILES: O1C2=C(C(=O)C=3C1=CC(O)=CC3O)C=CC(O)=C2OC
Compound: Pipernonaline
SMILES: O=C(N1CCCCC1)/C=C/CCCC/C=C/C2=CC=3OCOC3C=C2
Compound: Retrofractamide D
SMILES: O1C2=C(OC1)C=CC(\C=C\CCC/C=C/C=C/C(=O)NCC(C)C)=C2
Compound: lipoamide
SMILES: NC(=O)CCCCC1CCSS1
Compound: (Z)-4-Methoxy-3,3',5,5'-tetrahydroxystilbene
SMILES: O(C=1C(O)=CC(=CC1O)/C=C\C2=CC(O)=CC(O)=C2)C
Compound: 3,3',4',7-Tetrahydroxyflavan
SMILES: O1C(C(O)CC2=C1C=C(O)C=C2)C3=CC(O)=C(O)C=C3
Compound: Hemigossypolone
SMILES: OC=1C(C(C)C)=C2C(=C(C1O)C=O)C(=O)C=C(C2=O)C
Compound: 11-Methoxynoryangonin
SMILES: O1C(/C=C\C2=CC(OC)=C(O)C=C2)=CC(OC)=CC1=O
Compound: Wyerone epoxide
SMILES: O1[C@H]([C@H]1C#CC(=O)C=2OC(=CC2)/C=C/C(OC)=O)CC
Compound: 11-Hydroxyyangonin
SMILES: O1C(/C=C\C2=CC(O)=C(OC)C=C2)=CC(OC)=CC1=O
Compound: 2,3-Epoxysesamone
SMILES: O1C2(C1C(=O)C=3C(C2=O)=C(O)C=CC3O)CC=C(C)C
Compound: (R)-Methysticin
SMILES: O1C(CC(OC)=CC1=O)/C=C\C2=CC=3OCOC3C=C2
Compound: Hydroxysesamone
SMILES: OC1=C(CC=C(C)C)C(=O)C(=O)C=2C1=C(O)C=CC2O
Compound: Charine
SMILES: O1C(OC2=C(N=C(NC2=O)N)N)C(O)C(O)C(O)C1
Compound: (2S,3S,4R)-3,4,4',7-Tetrahydroxyflavan
SMILES: O1C(C(O)C(O)C2=C1C=C(O)C=C2)C3=CC=C(O)C=C3
Compound: 3'-Hydroxy-O-desmethylangolensin
SMILES: O=C(C(C1=CC=C(O)C=C1)C)C2=C(O)C(O)=C(O)C=C2
Compound: 5'-Hydroxy-O-desmethylangolensin
SMILES: O=C(C(C1=CC=C(O)C=C1)C)C=2C(O)=CC(O)=C(O)C2
Compound: Glutamyl-Gamma-glutamate
SMILES: O=C(NC(=O)CCC(N)C(O)=O)C(N)CCC(O)=O
Compound: 11H-benzo[a]fluoren-11-ylacetic acid
SMILES: OC(=O)CC1C2=CC=CC=C2C2=C1C1=CC=CC=C1C=C2
Compound: N2-Succinoylarginine
SMILES: OC(=O)C(NC(=O)CCC(O)=O)CCCN=C(N)N
Compound: 3-(1,1-Dimethyl-2-propenyl)-7,8-dimethoxy-2H-1-benzopyran-2-one
SMILES: O1C(=O)C(C(C)(C)C=C)=CC2=C1C(OC)=C(OC)C=C2
Compound: Rutacultin
SMILES: O1C(=O)C(C(C)(C)C=C)=CC=2C1=CC(OC)=C(OC)C2
Compound: Gossyvertin
SMILES: O(C1=C(O)C2=C(C(C(C)C)=CC(O)=C2C=O)C=C1C)C
Compound: Batatasin II
SMILES: O(C=1C=C(CCC2=CC=CC=C2)C(O)=C(O)C1OC)C
Compound: Platydesminium
SMILES: O1C(CC=2C1=[N+](C=3C(C2OC)=CC=CC3)C)C(O)(C)C
Compound: Glutaminyl-Lysine
SMILES: O=C(NC(CCCCN)C(O)=O)C(N)CCC(=O)N
Compound: Lysyl-Gamma-glutamate
SMILES: O=C(NC(=O)CCC(N)C(O)=O)C(N)CCCCN
Compound: Gamma-glutamyl-Lysine
SMILES: OC(=O)[C@@H](NC(=O)CC[C@H](N)C(O)=O)CCCCN
Compound: [6]-Dehydroshogaol
SMILES: O(C=1C=C(/C=C/C(=O)\C=C\CCCCC)C=CC1O)C
Compound: Panaquinquecol 4
SMILES: O1C(C1CC#CC#CC(=O)C2OC2)CCCCCCC
Compound: 2-Butyl-5-[2-(4-hydroxy-3-methoxyphenyl)ethyl]furan
SMILES: O1C(CCCC)=CC=C1CCC2=CC(OC)=C(O)C=C2
Compound: 2-Hydroxy-6-(8,11,14-pentadecatrienyl)benzoic acid
SMILES: OC=1C(=C(CCCCCCC/C=C/C/C=C/CC=C)C=CC1)C(O)=O
Compound: 17-Hydroxymethylethisterone
SMILES: OC1([C@@]2([C@]([C@]3([C@@]([C@@]4(C(CC3)=CC(=O)[C@@H](C4)CO)C)(CC2)[H])[H])(CC1)[H])C)C#C
Compound: 5-Amino-6-(4-hydroxy-2-butenoyl)-2,2-dimethyl-4-chromanone
SMILES: O1C(CC(=O)C2=C1C=CC(=C2N)C(=O)/C=C/CO)(C)C
Compound: Anomurine
SMILES: O(C1=C2C(C(NCC2)CC3=CC=C(OC)C=C3)=CC(OC)=C1OC)C
Compound: Gossyrubilone
SMILES: OC=1C(C(C)C)=C2C(=C(C1O)\C=N\CCC(C)C)C(=O)C=C(C2=O)C
Compound: 6-beta-Naltrexol
SMILES: O1C2C34C(O)(C(N(CC3)CC5CC5)CC6=C4C1=C(O)C=C6)CCC2O
Compound: 2-Carboxyarabinitol 5-phosphate
SMILES: P(OCC(O)C(O)C(O)(CO)C(O)=O)(O)(O)=O
Compound: Dihydroferulic acid 4-sulfate
SMILES: S(OC1=C(OC)C=C(CCC(O)=O)C=C1)(O)(=O)=O
Compound: Thiophene-4,5-epoxide
SMILES: S1C2OC2C=C1C(=O)C3=CC=C(C(C)C(O)=O)C=C3
Compound: 10-Acetoxytoxol
SMILES: O1C(C(O)C2=C1C=CC(=C2)C(=O)C)C(COC(=O)C)=C
Compound: 5-De-O-methyltoddanol
SMILES: OC(CC=1C(O)=C2C(OC(=O)C=C2)=CC1OC)C(C)=C
Compound: Thymidine glycol
SMILES: O1[C@@H](N2C(O)C(O)(C(=O)NC2=O)C)C[C@H](O)[C@H]1CO
Compound: (1(10)E,4E,6a,8b)-8-Angeloyloxy-14-oxo-1(10),4,11(13)-germacratrien-12,6-olide
SMILES: O1C2C(C(OC(=O)/C(/C)=C\C)CC(=CCCC(=C2)C)C=O)C(C1=O)=C
Compound: L-galactono-1,4-lactone
SMILES: [H][C@@]1(OC(=O)[C@@H](O)[C@@H]1O)[C@@H](O)CO
Compound: 5-(6-Hydroxy-3,7-dimethyl-2,7-octadienyloxy)-7-methoxycoumarin
SMILES: OC(CC/C(=C/COC=1C2=C(OC(=O)C=C2)C=C(OC)C1)/C)C(C)=C
Compound: Malabaricano
SMILES: O1C(C(C(C1C2=CC(OC)=C(O)C=C2)C)C)C3=CC(OC)=C(O)C=C3
Compound: 3-Dehydronobilin
SMILES: O1C2C(C(OC(=O)/C(/C)=C\C)CC(=CCC(=O)C(=C2)C)C)C(C1=O)=C
Compound: [8]-Shogaol
SMILES: O=C(CCC1=CC(OC)=C(O)C=C1)\C=C\CCCCCCC
Compound: Rosmadial
SMILES: O1C(=O)[C@]2([C@H](C(CCC2)(C)C)C=O)C3=C1C(O)=C(C=C3C=O)C(C)C
Compound: Isoachifolidiene
SMILES: O1[C@@]2([C@@]3(C([C@](O)([C@H](OC(=O)/C(/C)=C/C)C[C@]2(C(C1=O)=C)[H])C)=CC=C3C)[H])[H]
Compound: Columbaridione
SMILES: O1C2CC3C(CCCC3(C)C)(C4=C2C(O)=C(C(=O)C4=O)C(C)C)C1=O
Compound: Ginsenoyne K
SMILES: O(O)C(CCCCCCC)/C=C/C#CC#CC(O)C=C
Compound: Safficinolide
SMILES: O1C(=O)C2C(CCCC2(C3=C1C(O)=C(C=C3C=O)C(C)C)C=O)(C)C
Compound: Noralfentanil
SMILES: O(CC1(N(C2=CC=CC=C2)C(=O)CC)CCNCC1)C
Compound: phaseollidin hydrate
SMILES: [H][C@@]12COc3cc(O)ccc3[C@]1([H])Oc1c(CCC(C)(C)O)c(O)ccc21
Compound: 19-Oxo-deoxycorticosterone
SMILES: O=C([C@@H]1[C@@]2([C@]([C@]3([C@](CC2)([C@@]4(C(CC3)=CC(=O)CC4)C=O)[H])[H])(CC1)[H])C)CO
Compound: Isovalerylglucuronide
SMILES: O1[C@@H](OC(=O)CC(C)C)[C@H](O)[C@@H](O)[C@H](O)[C@H]1C(O)=O
Compound: (E,E)-Boviquinone 3
SMILES: OC1=C(C\C=C(\CC\C=C(\CCC=C(C)C)/C)/C)C(=O)C(O)=CC1=O
Compound: Neotussilagolactone
SMILES: O1CC2C(C(C(C)C)=CC(OC(=O)/C=C(/CC)\C)C2=C)/C(/C1=O)=C/C
Compound: Solanolone
SMILES: OC1C2C(CCC1O)C(O)C(=O)C3=C2C=C(C(O)=C3)C
Compound: Marasmone
SMILES: O1C2OCC=3C2C4(C(C(C(O)CC4=O)(C)C)CC3)C1=O
Compound: Isomarasmone
SMILES: O1C2OCC=3C2C4(C(C(C(=O)CC4O)(C)C)CC3)C1=O
Compound: Achimilic acid
SMILES: OC1(/C(=C/C(CCC(=O)C)C(C(O)=O)=C)/C(=O)C=C1)C
Compound: Rosmaricine
SMILES: O1C2C3C(CCCC3(C)C)(C=4C(C2N)=CC(=C(O)C4O)C(C)C)C1=O
Compound: Panaxacol
SMILES: O[C@H](CCCCCCC)[C@H](O)CC#CC#CC(=O)CC