MonarchInit/C3PO huggingface dataset:
Compound: GDP-D-mannuronate
SMILES: Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)C([O-])=O)[C@@H](O)[C@H]1O
Compound: 2,4,12-Octadecatrienoic acid piperidide
SMILES: O=C(N1CCCCC1)/C=C/C=C\CCCCCC/C=C/CCCCC
Compound: 2-ethyl-1,5-dimethyl-3,3-diphenylpyrrolinium (EDDP)
SMILES: [N+]=1(C(CC(C1CC)(C2=CC=CC=C2)C3=CC=CC=C3)C)C
Compound: N-[4'-hydroxy-(E)-cinnamoyl]-L-aspartic acid
SMILES: OC(=O)C(NC(=O)/C=C/C1=CC=C(O)C=C1)CC(O)=O
Compound: Methyl 6-O-galloyl-beta-D-glucopyranoside
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC)COC(=O)C2=CC(O)=C(O)C(O)=C2
Compound: gamma-Glutamyl-S-methylcysteine sulfoxide
SMILES: S(=O)(CC(NC(=O)CCC(N)C(O)=O)C(O)=O)C
Compound: 3-Hydroxy-2-(4-methylbenzoyl)-4H-1-benzopyran-4-one
SMILES: O1C=2C(C(=O)C(O)=C1C(=O)C3=CC=C(C=C3)C)=CC=CC2
Compound: Neodunol
SMILES: O1C2C(C3=C1C=C(O)C=C3)COC4=C2C=C5C(OC=C5)=C4
Compound: Asparenyol
SMILES: O(C1=CC=C(OC)C=C1)C/C=C\C#CC2=CC=C(O)C=C2
Compound: Artabsinolide A
SMILES: O1[C@]2([C@@](CC[C@](O)(C3=C2[C@](O)(CC3=O)C)C)([C@@H](C1=O)C)[H])[H]
Compound: Dihydromarasmone
SMILES: O1C2OCC=3C2C4(C(C(C(O)CC4O)(C)C)CC3)C1=O
Compound: 4-(dimethylamino)phenylazoxybenzene
SMILES: CN(C)c1ccc(cc1)\N=[N+](/[O-])c1ccccc1
Compound: Nigellic acid
SMILES: OC1(C(CC(=O)C=C1CO)(C)C)/C=C/C(/C)=C/C(O)=O
Compound: (1beta,4alpha,5alpha,6beta,8alpha,10b)-1,10:4,5-Diepoxy-6-hydroxy-7(11)-germacren-12,8-olide
SMILES: O1C2(C1CCC3(OC3C(O)C=4C(OC(=O)C4C)C2)C)C
Compound: Vulgarolide
SMILES: O1C2C(CCC1O)(CC(=O)CCC3C2OC(=O)C3=C)C
Compound: 6b-Hydroxy-8a-methoxy-7(11)-eremophilen-12,8-olide
SMILES: O1C2(OC)CC3C(C(CCC3)C)(C(O)C2=C(C1=O)C)C
Compound: 3b-Hydroxy-6b-methoxy-7(11)-eremophilen-12,8a-olide
SMILES: O(C1C2(C(CC3OC(=O)C(=C13)C)CCC(O)C2C)C)C
Compound: Methyl (3b,11x)-3-Hydroxy-8-oxo-6-eremophilen-12-oate
SMILES: OC1C(C2(C(CC1)CC(=O)C(=C2)C(C)C(OC)=O)C)C
Compound: Bikojic acid
SMILES: O1C(C=2OC(=CC(=O)C2O)CO)=C(O)C(=O)C=C1CO
Compound: 2-O-Caffeoyltartronic acid
SMILES: O(C(C(O)=O)C(O)=O)C(=O)\C=C\C1=CC(O)=C(O)C=C1
Compound: 3-O-Methylcoumestrol
SMILES: O1C2=C(C3=C1C=C(O)C=C3)C(OC4=C2C=CC(OC)=C4)=O
Compound: 9-O-Methylcoumestrol
SMILES: O1C2=C(C3=C1C=C(OC)C=C3)C(OC4=C2C=CC(O)=C4)=O
Compound: (4-bromophenylsulfanyl)pyruvate
SMILES: [O-]C(=O)C(=O)CSc1ccc(Br)cc1
Compound: Cochliophilin A
SMILES: O1C=2C(=C(O)C=3OCOC3C2)C(=O)C=C1C4=CC=CC=C4
Compound: N-Methoxyspirobrassinol
SMILES: S1C2(C(O)N(OC)C=3C2=CC=CC3)CN=C1SC
Compound: Arabinopyranobiose
SMILES: O(C1C(O)C(OCC1O)O)C2OCC(O)C(O)C2O
Compound: Arabinofuranobiose
SMILES: O(C1C(OC(O)C1O)CO)C2OC(C(O)C2O)CO
Compound: 7'-Carboxy-alpha-tocotrienol
SMILES: O1[C@@](CCC2=C1C(=C(C(O)=C2C)C)C)(CC/C=C(/CCC(O)=O)\C)C
Compound: [10]-Dehydrogingerdione
SMILES: O=C(CCCCCCCCC)CC(=O)/C=C\C1=CC(OC)=C(O)C=C1
Compound: 5,7-Dimethoxyisoflavone
SMILES: O1C2=C(C(=O)C(C3=CC=CC=C3)=C1)C(OC)=CC(OC)=C2
Compound: 5,6-Dimethoxyflavone
SMILES: O1C2=C(C(OC)=C(OC)C=C2)C(=O)C=C1C3=CC=CC=C3
Compound: 5-Hydroxy-7-methoxy-6-methylflavone
SMILES: O1C=2C(=C(O)C(=C(OC)C2)C)C(=O)C=C1C3=CC=CC=C3
Compound: 3-O-alpha-L-Arabinopyranosyl-L-arabinose
SMILES: O([C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)[C@@H]([C@@H](O)CO)[C@@H](O)C=O
Compound: N-adenylylanthranilic acid
SMILES: P(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1O)O)(NC4=C(C=CC=C4)C(O)=O)(=O)O
Compound: clenbuterol
SMILES: CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1
Compound: 12-Hydroxy-11-methoxy-8,11,13-abietatrien-20-oic acid
SMILES: OC(=O)[C@@]12[C@](C(CCC1)(C)C)(CCC=3C2=C(OC)C(O)=C(C3)CCC)[H]
Compound: 5-O-a-L-Arabinofuranosyl-L-arabinose
SMILES: O1[C@@H](OC[C@@H]2O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1CO
Compound: 2-O-b-D-Xylopyranosyl-L-arabinose
SMILES: O([C@@H]1[C@@H](O)[C@@H](O)COC1O)[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O
Compound: 5-O-beta-D-Xylopyranosyl-L-arabinose
SMILES: O1[C@H]([C@H](O)[C@@H](O)C1O)CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O
Compound: 2-Hydroxynevirapine
SMILES: O=C1NC2=C(N(C3CC3)C=4N=CC=CC41)NC(=O)C=C2C
Compound: 8-Hydroxynevirapine
SMILES: O=C1NC=2C(N(C3CC3)C=4N=CC(O)=CC41)=NC=CC2C
Compound: 3-Hydroxynevirapine
SMILES: O=C1NC=2C(N(C3CC3)C=4N=CC=CC41)=NC=C(O)C2C
Compound: Isoeugenol phenylacetate
SMILES: O(C1=C(OC)C=C(C=C1)/C=C\C)C(=O)CC2=CC=CC=C2
Compound: Artabsinolide D
SMILES: O1C2C(CCC(O)(C3=C2C(O)(CC3O)C)C)C(C1=O)C
Compound: 2-O-caffeoylglucaric acid
SMILES: O[C@@H]([C@H](O)[C@@H](OC(=O)\C=C\c1ccc(O)c(O)c1)C(O)=O)[C@H](O)C(O)=O
Compound: Anguidol
SMILES: O1C2(C3(C4(C(OC2C(O)C3O)C=C(CC4)C)CO)C)C1
Compound: Epidihydrophaseic acid
SMILES: O1C2(C(O)(C(CC(O)C2)(C1)C)/C=C/C(/C)=C/C(O)=O)C
Compound: Oxyhumulinic acid
SMILES: OC1(C(O)C(=O)C(=C1O)C(=O)CC(C)C)CC=C(C)C
Compound: Pisumic acid
SMILES: OC1(C(CC(O)C=C1C)(CO)C)/C=C/C(/C)=C/C(O)=O
Compound: Bisbynin
SMILES: O1[C@]2([C@@]1([C@H](O)C3=C([C@@H]2O)CO[C@H]([C@@H]3O)C)[H])CC=C(C)C
Compound: Avenanthramide 1p
SMILES: OC1=CC=C(/C=C/C(=O)NC=2C(=CC=CC2)C(O)=O)C=C1
Compound: (E)-Avenanthramide D
SMILES: OC1=CC=C(/C=C\C(=O)NC=2C(=CC=CC2)C(O)=O)C=C1
Compound: 7-Aminoflunitrazepam
SMILES: FC=1C(C2=NCC(=O)N(C3=C2C=C(N)C=C3)C)=CC=CC1
Compound: 2-(6-Hydroxy-2-methoxy-3,4-methylenedioxyphenyl)benzofuran
SMILES: O1C(C2=C(OC)C=3OCOC3C=C2O)=CC=4C1=CC=CC4
Compound: Farnisin
SMILES: O1C(C2=CC(O)=C(OC)C=C2)=CC(=O)C3=C1C=C(O)C=C3
Compound: Cajaquinone
SMILES: O(C=1C2=C(C(=O)C3=C(C2=O)C=C(O)C(=C3)C)C=C(O)C1)C
Compound: 1,5-Dihydroxy-2-methoxy-6-methylanthraquinone
SMILES: OC=1C2=C(C(=O)C3=C(C2=O)C=CC(OC)=C3O)C=CC1C
Compound: Stevenin
SMILES: O1C=2C(C(C3=CC(O)=CC=C3)=CC1=O)=CC(O)=C(OC)C2
Compound: Tyrosyl-Cysteine
SMILES: SCC(NC(=O)C(N)CC1=CC=C(O)C=C1)C(O)=O
Compound: DL-Propylene glycol dibenzoate
SMILES: O(C(COC(=O)C1=CC=CC=C1)C)C(=O)C2=CC=CC=C2
Compound: 2-Phenylethyl beta-D-glucopyranoside
SMILES: O1C(C(O)C(O)C(O)C1OCCC2=CC=CC=C2)CO
Compound: Norartocarpetin
SMILES: O1C=2C(C(=O)C=C1C3=C(O)C=C(O)C=C3)=C(O)C=C(O)C2
Compound: 13alpha-Hydroxydolineone
SMILES: O1C2C(O)(C=3C(OC2)=CC=4OCOC4C3)C(=O)C5=C1C=C6OC=CC6=C5
Compound: 5,6,7,4'-Tetrahydroxyisoflavone
SMILES: O1C2=C(C(=O)C(C3=CC=C(O)C=C3)=C1)C(O)=C(O)C(O)=C2
Compound: Uralenneoside
SMILES: O1[C@@H](OC(=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@H](O)C1
Compound: 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine N-oxide
SMILES: C[N+]1([O-])CCC(=CC1)c1ccccc1
Compound: 3',4'-Dihydrodiol
SMILES: OC1C=C([C@]2(NC(=O)NC2=O)C3=CC=CC=C3)C=CC1O
Compound: 3',7-Dihydroxy-4'-methoxyisoflavanone
SMILES: O1CC(C2=CC(O)=C(OC)C=C2)C(=O)C3=C1C=C(O)C=C3
Compound: (R)-Oxypeucedanin
SMILES: O1C(C1COC=2C3=C(OC=C3)C=C4OC(=O)C=CC24)(C)C
Compound: Moracin B
SMILES: O1C(=CC=2C1=CC(OC)=C(O)C2)C=3C=C(OC)C=C(O)C3
Compound: 3,4-Dihydro-8-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-1H-2-benzopyran-1-one
SMILES: O1C(CC2=C(C1=O)C(O)=CC=C2)C3=CC(O)=C(OC)C=C3
Compound: Heliannone C
SMILES: O1C(CC(=O)C2=C1C(OC)=C(O)C=C2)C3=CC=C(O)C=C3
Compound: 3,8-Dihydroxy-9-methoxypterocarpan
SMILES: O1C2C(C=3C1=CC(OC)=C(O)C3)COC4=C2C=CC(O)=C4
Compound: Moracin F
SMILES: O1C=2C(C=C1C3=CC(O)=CC(O)=C3)=CC(OC)=C(OC)C2
Compound: 2-(2,4-Dihydroxyphenyl)-5,6-dimethoxybenzofuran
SMILES: O1C=2C(C=C1C3=C(O)C=C(O)C=C3)=CC(OC)=C(OC)C2
Compound: 3,4-Dihydroxy-9-methoxypterocarpan
SMILES: O1C2C(C3=C1C=C(OC)C=C3)COC4=C2C=CC(O)=C4O
Compound: 6alpha-Hydroxyisomedicarpin
SMILES: O1C2C(O)(C3=C1C=C(O)C=C3)COC4=C2C=CC(OC)=C4
Compound: 6alpha-Hydroxymedicarpin
SMILES: O1C2C(O)(C3=C1C=C(OC)C=C3)COC4=C2C=CC(O)=C4
Compound: (R)-Pabulenol
SMILES: O(C=1C2=C(OC=C2)C=C3OC(=O)C=CC13)CC(O)C(C)=C
Compound: Licochalcone B
SMILES: O(C1=C(C=CC(O)=C1O)/C=C/C(=O)C2=CC=C(O)C=C2)C
Compound: Dihydrowogonin
SMILES: O1C(CC(=O)C2=C1C(OC)=C(O)C=C2O)C3=CC=CC=C3
Compound: (-)-5,7-Dihydroxy-3-(4-hydroxybenzyl)-4-chromanone
SMILES: O1CC(CC2=CC=C(O)C=C2)C(=O)C=3C1=CC(O)=CC3O
Compound: Dihydroglycitein
SMILES: O1CC(C(=O)C=2C1=CC(O)=C(OC)C2)C3=CC=C(O)C=C3
Compound: 2-Methoxy-9-phenyl-1H-phenalen-1-one
SMILES: O(C=1C(=O)C=2C3=C(C=CC2C4=CC=CC=C4)C=CC=C3C1)C
Compound: 3-Hydroxy-4,6-heptadiyne-1-yl 1-glucoside
SMILES: O1C(C(O)C(O)C(O)C1OCCC(O)C#CC#C)CO
Compound: 4'-Hydroxy-5,7-dimethoxyflavan
SMILES: O1C(CCC2=C1C=C(OC)C=C2OC)C3=CC=C(O)C=C3
Compound: estrone 3-sulfate
SMILES: [H][C@]12CC[C@]3(C)C(=O)CC[C@@]3([H])[C@]1([H])CCc1cc(OS(O)(=O)=O)ccc21
Compound: Isosativan
SMILES: O1CC(CC2=C1C=C(OC)C=C2)C3=C(O)C=C(OC)C=C3
Compound: Myrigalone G
SMILES: O(C1=C(C(O)=C(C(=O)CCC2=CC=CC=C2)C(O)=C1)C)C
Compound: 4'-Hydroxy-3,4,5-trimethoxystilbene
SMILES: O(C1=C(OC)C=C(C=C1OC)/C=C/C2=CC=C(O)C=C2)C
Compound: 4-Hydroxy-3,5,4'-trimethoxystilbene
SMILES: O(C1=CC(=CC(OC)=C1O)/C=C/C2=CC=C(OC)C=C2)C
Compound: Porric acid B
SMILES: O1C2=C(C3=C1C(=CC(O)=C3)C(O)=O)C(=CC(OC)=C2O)C
Compound: Norartocarpanone
SMILES: O1C(CC(=O)C=2C1=CC(O)=CC2O)C3=C(O)C=C(O)C=C3
Compound: 3',4',5,7-Tetrahydroxyisoflavanone
SMILES: O1CC(C(=O)C=2C1=CC(O)=CC2O)C3=CC(O)=C(O)C=C3
Compound: 1-(3-Methoxy-4-hydroxy)-phenyl-6,7-dihydroxy-isochroman
SMILES: O1CC=2C(CC1)=CC(O)=C(O)C2C3=CC(OC)=C(O)C=C3
Compound: C.I. Natural Red 20
SMILES: OC(C=1C(=O)C=2C(C(=O)C1)=C(O)C=CC2O)CC=C(C)C
Compound: 5'-Methoxy-O-desmethylangolensin
SMILES: O=C(C(C1=CC=C(O)C=C1)C)C=2C(O)=CC(O)=C(OC)C2
Compound: aminomalonic acid
SMILES: NC(C(O)=O)C(O)=O
Compound: 4'-Methoxymucidin
SMILES: O(C1=CC=C(/C=C\C=C(\C(\C(OC)=O)=C\OC)/C)C=C1)C
Compound: Ethylsuberenol
SMILES: O(C(/C=C/C1=C(OC)C=C2OC(=O)C=CC2=C1)(C)C)CC
Compound: Angeloylsenkyunolide F
SMILES: O1/C(/C=2CCC=CC2C1=O)=C/C(OC(=O)/C(/C)=C/C)CC
Compound: Asparaginyl-Arginine
SMILES: OC(=O)C(NC(=O)C(N)CC(=O)N)CCCN=C(N)N
Compound: Papaveraldine
SMILES: O(C=1C=C2C(=CC1OC)C=CN=C2C(=O)C3=CC(OC)=C(OC)C=C3)C
Compound: Citracridone I
SMILES: O1C(C=CC=2C=3N(C4=C(C(=O)C3C(O)=CC12)C=CC(O)=C4OC)C)(C)C
Compound: Honyumine
SMILES: O1C(C=CC2=C1C=C3N(C4=C(C(=O)C3=C2O)C=CC(O)=C4OC)C)(C)C
Compound: 3-Hydroxyphloretin
SMILES: O=C(CCC1=CC(O)=C(O)C=C1)C2=C(O)C=C(O)C=C2O
Compound: gamma-Pyrufuran
SMILES: O1C2=C(C3=C1C=C(O)C=C3)C(OC)=C(O)C(OC)=C2OC
Compound: Marshrin
SMILES: O1[C@]2([C@@]1([C@@](OC2O)(C=3C=4OC(=O)C=CC4C=CC3OC)[H])[H])C
Compound: Cartorimine
SMILES: O1C2(C(C(C1C(=O)C=C2)C(O)=O)C3=CC=C(O)C=C3)CO
Compound: 6-Hydroxy-alpha-pyrufuran
SMILES: O1C2=C(C3=C1C(O)=CC=C3)C(OC)=C(O)C(OC)=C2OC
Compound: N2-(3-Hydroxysuccinoyl)arginine
SMILES: OC(=O)C(NC(=O)CC(O)C(O)=O)CCCN=C(N)N
Compound: N2-(3-Carboxy-2-hydroxy-1-oxopropyl)arginine
SMILES: OC(C(=O)NC(CCCN=C(N)N)C(O)=O)CC(O)=O
Compound: Rutalinium
SMILES: O1C(C(O)CC=2C1=[N+](C3=C(C2OC)C=C(O)C=C3)C)(C)C
Compound: 2-(4-Methyl-3-pentenyl)anthraquinone
SMILES: O=C1C2=C(C(=O)C=3C1=CC=CC3)C=CC(CCC=C(C)C)=C2
Compound: Diisopentyl thiomalate
SMILES: SC(CC(OCCC(C)C)=O)C(OCCC(C)C)=O
Compound: Oudemansin A
SMILES: O([C@H]([C@H](/C(/C(OC)=O)=C\OC)C)/C=C/C1=CC=CC=C1)C
Compound: 3-Polyprenyl-4,5-dihydroxybenzoate
SMILES: OC1=C(C\C=C(\CCC=C(C)C)/C)C=C(C=C1O)C(O)=O
Compound: Promucosine
SMILES: O(C=1C=2C3(CC4N(CCC(C42)=CC1OC)C(OC)=O)C=CC(=O)C=C3)C
Compound: uracil-5-carboxylic acid
SMILES: OC(=O)c1c[nH]c(=O)[nH]c1=O
Compound: Romucosine C
SMILES: O(C=1C2=C3[C@@](N(CCC3=CC1OC)C(OC)=O)(CC4=C2C=C(O)C=C4)[H])C
Compound: Bis(4-isothiocyanatobutyl) disulfide
SMILES: S(SCCCCN=C=S)CCCCN=C=S
Compound: Marshmine
SMILES: O(C1=C(C=2N(C3=C(C(=O)C2C(O)=C1)C=CC=C3O)C)CC(O)C(C)=C)C
Compound: Cordeauxione
SMILES: OC1=C2C(=C(O)C(=C1C)C(=O)C)C(=O)C(O)=C(OC)C2=O
Compound: S-methylazathioprine
SMILES: [S+](C=1N(C=NC1[N+]([O-])=O)C)(C2=NC=NC=3N=CNC23)C
Compound: Pipercide
SMILES: O1C=2C=C(\C=C\CCCC/C=C/C=C/C(=O)NCC(C)C)C=CC2OC1
Compound: (S)-Angelicain
SMILES: O1C(C(O)(C)C)CC2=C1C=C3OC(=CC(=O)C3=C2O)CO
Compound: Coriandrone A
SMILES: O1C(CC=2C1=C3C(CC(OC3=O)C)=CC2OC)C(O)(C)C
Compound: Coriandrone B
SMILES: O1C(C(O)CC=2C1=C3C(CC(OC3=O)C)=CC2OC)(C)C
Compound: [7]-Paradol
SMILES: O=C(CCCCCCCC)CCC1=CC(OC)=C(O)C=C1
Compound: Wasalexin A
SMILES: S(C(SC)=N/C=C/1\C=2C(N(OC)C1=O)=CC=CC2)C
Compound: Wasalexin B
SMILES: S(C(SC)=N\C=C/1\C=2C(N(OC)C1=O)=CC=CC2)C
Compound: Methoxybrassenin B
SMILES: S(C(SC)=NC(=O)C=1C=2C(N(OC)C1)=CC=CC2)C
Compound: 7-Acetoxy-2-methylisoflavone
SMILES: O1C2=C(C(=O)C(=C1C)C3=CC=CC=C3)C=CC(OC(=O)C)=C2
Compound: Glyzarin
SMILES: O1C2=C(C(=O)C(=C1C)C3=CC=CC=C3)C=CC(O)=C2C(=O)C
Compound: 3-Methoxy-2-(4-methylbenzoyl)-4H-1-benzopyran-4-one
SMILES: O1C(=C(OC)C(=O)C=2C1=CC=CC2)C(=O)C3=CC=C(C=C3)C
Compound: Dihydroretrofractamide B
SMILES: O1C=2C=C(CCCCCC/C=C/C=C/C(=O)NCC(C)C)C=CC2OC1
Compound: gamma-L-Glutamyl-L-methionine sulfoxide
SMILES: S(=O)(CCC(NC(=O)CCC(N)C(O)=O)C(O)=O)C
Compound: Tyrosyl-Hydroxyproline
SMILES: OC1CC(N(C1)C(=O)C(N)CC2=CC=C(O)C=C2)C(O)=O
Compound: 2-Galloyl-1,4-galactarolactone methyl ester
SMILES: O1C(C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1=O)C(O)C(OC)=O
Compound: enol-oxaloacetate
SMILES: O\C(=C/C([O-])=O)C([O-])=O
Compound: 5-Methoxy-galloyl-1,4-galactarolactone
SMILES: O1C(C(O)C(O)C1=O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC)=O
Compound: 4'-tert-Butyl-2',6'-dimethyl-3',5'-dinitroacetophenone
SMILES: [O-][N+](=O)C1=C(C(C)(C)C)C([N+]([O-])=O)=C(C(=C1C)C(=O)C)C
Compound: L-gamma-Glutamyl-beta-phenyl-beta-L-alanine
SMILES: O=C(NC(CC(O)=O)C1=CC=CC=C1)CCC(N)C(O)=O
Compound: (E)-1-[4-Hydroxy-3-(3-methyl-1,3-butadienyl)phenyl]-2-(3,5-dihydroxyphenyl)ethylene
SMILES: OC1=C(C=C(/C=C\C2=CC(O)=CC(O)=C2)C=C1)/C=C\C(C)=C
Compound: 1-Methoxy-4-[5-(4-methoxyphenoxy)-3-penten-1-ynyl]benzene
SMILES: O(C1=CC=C(OC)C=C1)C/C=C\C#CC2=CC=C(OC)C=C2
Compound: Nordihydrocapsiate
SMILES: O(C(=O)CCCCCC(C)C)CC1=CC(OC)=C(O)C=C1
Compound: Myrsinone
SMILES: O=C1C(CCCCCCCCCCC)=CC(=O)C(O)=C1O
Compound: Normammein
SMILES: O1C2=C(C(CCC)=CC1=O)C(O)=C(C(O)=C2C(=O)CCC)CC=C(C)C
Compound: Monascoflavin
SMILES: O1C2(C(C(C1=O)C(=O)CCCCC)CC3=C(C2=O)COC(=C3)/C=C/C)C
Compound: Mammea B/BD
SMILES: O1C2=C(C(CCC)=CC1=O)C(O)=C(C(O)=C2C(=O)C(C)C)CC=C(C)C
Compound: Caffeoyl aspartic acid
SMILES: OC(=O)C(NC(=O)/C=C/C1=CC(O)=C(O)C=C1)CC(O)=O
Compound: Mammea B/AC
SMILES: O1C2=C(C(CCC)=CC1=O)C(O)=C(C(O)=C2CC=C(C)C)C(=O)CCC
Compound: Piperolactam D
SMILES: O(C1=C2C3=C(C=4C(C=C3NC2=O)=CC=CC4)C(O)=C1OC)C
Compound: Asparaginyl-Tyrosine
SMILES: O=C(NC(CC1=CC=C(O)C=C1)C(O)=O)C(N)CC(=O)N
Compound: Tyrosyl-Asparagine
SMILES: O=C(NC(CC(=O)N)C(O)=O)C(N)CC1=CC=C(O)C=C1
Compound: (S)-2-Hydroxy-2-phenylacetonitrile O-b-D-allopyranoside
SMILES: O1C(C(O)C(O)C(O)C1OC(C2=CC=CC=C2)C#N)CO
Compound: Nor-ketotifen
SMILES: S1C2=C(C(=C3CCNCC3)C=4C(CC2=O)=CC=CC4)C=C1
Compound: 11,12-Dimethoxy-8,11,13-abietatrien-20,7-olide
SMILES: O1C2CC3C(CCCC3(C)C)(C=4C2=CC(=C(OC)C4OC)C(C)C)C1=O
Compound: Piperoic acid
SMILES: OC1=C(C\C=C(\CC/C=C(\CCC=C(C)C)/C)/C)C=C(C=C1O)C(O)=O
Compound: Kinetensin 1-3
SMILES: O=C(N[C@H](C(=O)N[C@H](CCCN=C(N)N)C(O)=O)C)[C@@H](N)[C@H](CC)C
Compound: N-Acetyldjenkolic acid
SMILES: S(CC(NC(=O)C)C(O)=O)CSCC(N)C(O)=O
Compound: 2-O-Feruloyltartronic acid
SMILES: O(C(C(O)=O)C(O)=O)C(=O)\C=C\C1=CC(OC)=C(O)C=C1
Compound: Dimethylstrobochrysin
SMILES: O1C=2C(=C(OC)C(=C(OC)C2)C)C(=O)C=C1C3=CC=CC=C3
Compound: 1-(4-Hydroxy-3-methoxyphenyl)-5-(4-hydroxyphenyl)-1,4-pentadien-3-one
SMILES: O(C=1C=C(C=CC1O)/C=C\C(=O)/C=C\C2=CC=C(O)C=C2)C
Compound: 4'-Hydroxy-R-phenprocoumon
SMILES: O1C(=O)C([C@H](CC)C2=CC=C(O)C=C2)=C(O)C=3C1=CC=CC3
Compound: 6-Hydroxy-R-phenprocoumon
SMILES: O1C(=O)C([C@H](CC)C2=CC=CC=C2)=C(O)C3=C1C=CC(O)=C3
Compound: 8-Hydroxy-R-phenprocoumon
SMILES: O1C(=O)C([C@H](CC)C2=CC=CC=C2)=C(O)C3=C1C(O)=CC=C3
Compound: 7-Hydroxy-R-phenprocoumon
SMILES: O1C(=O)C([C@H](CC)C2=CC=CC=C2)=C(O)C3=C1C=C(O)C=C3
Compound: Marasmal
SMILES: O1C(=O)[C@@]23[C@](C([C@H](O)C[C@@H]2O)(C)C)(CC=C([C@@]3([C@H]1O)[H])C=O)[H]
Compound: Cyclocalopin A
SMILES: O1[C@@](O)([C@@]2([C@@]3([C@]1(C(OC[C@H]3C)=O)[H])[H])[C@H](O)C(=O)C(=CC2)C)C
Compound: L-cystathionine
SMILES: N[C@@H](CCSC[C@H](N)C(O)=O)C(O)=O
Compound: Cyclocalopin C1
SMILES: O1C(O)(C2(C3C1C(OCC3C)=O)C(O)C(O)C(C=C2)=C)C
Compound: Cyclocalopin E
SMILES: O1[C@@]2(O[C@]3([C@@]([C@]24C[C@]1([C@@H](C(=O)[C@@H]4O)C)[H])([C@@H](COC3=O)C)[H])[H])C
Compound: Chavicol O-beta-glucopyranoside
SMILES: O1C(C(O)C(O)C(O)C1OC2=CC=C(C=C2)CC=C)CO
Compound: Parakmerin A
SMILES: O1C(C(C2=C1C=CC(=C2)/C=C/C)C)C3=CC(OC)=C(O)C=C3
Compound: (E)-Arachidin II
SMILES: OC1=C(CC=C(C)C)C(O)=CC(=C1)/C=C\C2=CC=C(O)C=C2
Compound: exo-Dehydrochalepin
SMILES: O1C(CC2=C1C=C3OC(=O)C(C(C)(C)C=C)=CC3=C2)C(C)=C
Compound: 6-allyl-8b-Carboxy-ergoline
SMILES: OC(=O)C1C[C@@]2([C@@](N(C1)CC=C)(CC=3C4=C2C=CC=C4NC3)[H])[H]
Compound: 19-Oic-deoxycorticosterone
SMILES: OC(=O)[C@@]12[C@@]3([C@]([C@]4([C@@]([C@H](CC4)C(=O)CO)(CC3)C)[H])(CCC1=CC(=O)CC2)[H])[H]
Compound: 3,8-Dihydroxy-6-methoxy-7(11)-eremophilen-12,8-olide
SMILES: O(C1C2(C(CC3(OC(=O)C(=C13)C)O)CCC(O)C2C)C)C
Compound: 7-Methylrosmanol
SMILES: O1C2C3C(CCCC3(C)C)(C=4C(C2OC)=CC(=C(O)C4O)C(C)C)C1=O
Compound: Hexahydro-6,7-dihydroxy-5-(hydroxymethyl)-3-(2-hydroxyphenyl)-2H-pyrano[2,3-d]oxazol-2-one
SMILES: O1C2N(C(OC2C(O)C(O)C1CO)=O)C=3C(O)=CC=CC3
Compound: Phenethylamine glucuronide
SMILES: O1[C@@H](NCCC2=CC=CC=C2)[C@H](O)[C@@H](O)[C@H](O)[C@H]1C(O)=O
Compound: 3,8-Dihydroxy-9-methoxycoumestan
SMILES: O1C2=C(C=3C1=CC(O)=C(OC)C3)C(OC4=C2C=CC(O)=C4)=O
Compound: 3,8-Dihydroxy-1-methylanthraquinone-2-carboxylic acid
SMILES: O=C1C=2C(C(=O)C3=C1C(O)=CC=C3)=CC(O)=C(C2C)C(O)=O
Compound: Sativol
SMILES: O1C2=C(C3=C1C=C(O)C=C3)C(OC4=C2C=CC(OC)=C4O)=O
Compound: Glyzaglabrin
SMILES: O1C=2C(O)=C(C=3C(=O)C4=C(OC3)C=C(O)C=C4)C=CC2OC1
Compound: Trifoliol
SMILES: O1C2=C(C=3C1=CC(OC)=CC3O)C(OC4=C2C=CC(O)=C4)=O
Compound: Isotrifoliol
SMILES: O1C2=C(C3=C1C=C(O)C=C3)C(OC4=C2C(OC)=CC(O)=C4)=O
Compound: Alfalone
SMILES: O1C=2C(C(=O)C(C3=CC=C(OC)C=C3)=C1)=CC(O)=C(OC)C2
Compound: 3,7,8,15-Scirpenetetrol
SMILES: O1C2(C3(C4(C(OC2C(O)C3)C=C(C(O)C4O)C)CO)C)C1
Compound: benzyl isothiocyanate
SMILES: S=C=NCc1ccccc1
Compound: Gravelliferone
SMILES: O1C=2C(C=C(C(C)(C)C=C)C1=O)=CC(CC=C(C)C)=C(O)C2
Compound: 5-Hydroxy-7-(4-hydroxyphenyl)-1-phenyl-3-heptanone
SMILES: OC(CCC1=CC=C(O)C=C1)CC(=O)CCC2=CC=CC=C2
Compound: Zanthobisquinolone
SMILES: OC1=C(CC2=C(O)C=3C(N(C2=O)C)=CC=CC3)C(=O)N(C=4C1=CC=CC4)C
Compound: 4-(3-Hydroxy-7-phenyl-6-heptenyl)-1,2-benzenediol
SMILES: OC(CCC1=CC(O)=C(O)C=C1)CC/C=C/C2=CC=CC=C2
Compound: 9'-desmethylgranisetron
SMILES: O=C(NC1C[C@]2(N([C@@](C1)(CCC2)[H])C)[H])C3=NNC=4C3=CC=CC4
Compound: Juvocimene 2
SMILES: O1C(C1C(C/C=C\C2=CC=C(OC)C=C2)/C=C(/C)\C=C)(C)C
Compound: 5-Hexyltetrahydro-2-furanoctanoic acid
SMILES: O1C(CCC1CCCCCC)CCCCCCCC(O)=O
Compound: Annosquamosin A
SMILES: O[C@@]1([C@@]2(CC3(C([C@]4(C(CC3)[C@](CCC4)(C)C=O)C)CC2)C1)[H])COC(=O)C
Compound: 3,3',7-Trihydroxy-4'-methoxyflavone
SMILES: O1C(C2=CC(O)=C(OC)C=C2)=C(O)C(=O)C3=C1C=C(O)C=C3
Compound: Annoglabasin B
SMILES: O(C[C@]1(C2[C@](C3[C@]4(C[C@]([C@H](C4)C(O)=O)(CC3)[H])CC2)(CCC1)C)C)C(=O)C
Compound: homocystine
SMILES: C(C(CCSSCCC(C(=O)O)N)N)(O)=O
Compound: beta-D-3-Ribofuranosyluric acid
SMILES: O1C(N2C=3NC(=O)NC3C(=O)NC2=O)C(O)C(O)C1CO
Compound: Dimethyl ent-16alpha-kaurane-17,19-dioate
SMILES: O(C(=O)C1C2CC3(C(C4(C(CC3)C(CCC4)(C)C(OC)=O)C)CC2)C1)C
Compound: Epoxysiderol
SMILES: O1[C@@]2([C@]34[C@]([C@]5([C@](C[C@@H]3OC(=O)C)([C@](CCC5)(CO)C)[H])C)(CC[C@@]([C@]12C)(C4)[H])[H])[H]
Compound: (Z)-2,4-Dihydroxy-6-(8-pentadecenyl)benzoic acid
SMILES: OC=1C(=C(CCCCCCC/C=C/CCCCCC)C=C(O)C1)C(O)=O
Compound: Takakin
SMILES: O1C2=C(C(=O)C=C1C3=CC=C(OC)C=C3)C(O)=CC(O)=C2O
Compound: ent-16a-Hydroxy-17-acetoxy-19-kauranal
SMILES: OC1(C2CC3(C(C4(C(CC3)C(CCC4)(C)C=O)C)CC2)C1)COC(=O)C
Compound: Barpisoflavone A
SMILES: O1C2=C(C(=O)C(C3=C(O)C=C(O)C=C3)=C1)C(OC)=CC(O)=C2
Compound: Murrayanol
SMILES: OC1=C(C=2NC3=C(C2C=C1)C=C(C(OC)=C3)C)C/C=C(/CCC=C(C)C)\C
Compound: 3,5-Dihydroxy-6,7-methylenedioxyflavanone
SMILES: O1C(C(O)C(=O)C=2C1=CC=3OCOC3C2O)C4=CC=CC=C4
Compound: 6alpha-Hydroxymaackiain
SMILES: O1C2C(O)(C=3C1=CC=4OCOC4C3)COC5=C2C=CC(O)=C5
Compound: (S)-atropine
SMILES: CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)[C@H](CO)c1ccccc1
Compound: Santal
SMILES: O1C=2C(C(=O)C(C3=CC(O)=C(O)C=C3)=C1)=C(O)C=C(OC)C2
Compound: Heliannone B
SMILES: O1C(CC(=O)C2=C1C(OC)=C(OC)C=C2)C3=CC=C(O)C=C3
Compound: Heliannone A
SMILES: O(C=1C(O)=C(C=CC1OC)C(=O)/C=C/C2=CC=C(O)C=C2)C
Compound: 8-Hydroxy-3,9-dimethoxypterocarpan
SMILES: O1C2C(C=3C1=CC(OC)=C(O)C3)COC4=C2C=CC(OC)=C4
Compound: 3-Hydroxy-2,9-dimethoxypterocarpan
SMILES: O1C2C(C3=C1C=C(OC)C=C3)COC=4C2=CC(OC)=C(O)C4
Compound: 3-Hydroxy-4,9-dimethoxypterocarpan
SMILES: O1C2C(C3=C1C=C(OC)C=C3)COC4=C2C=CC(O)=C4OC
Compound: Methylnissolin
SMILES: O1C2C(C3=C1C(OC)=C(OC)C=C3)COC4=C2C=CC(O)=C4
Compound: Sativanone
SMILES: O1CC(C2=C(OC)C=C(OC)C=C2)C(=O)C3=C1C=C(O)C=C3
Compound: 4,4'-Dihydroxy-2',6'-dimethoxychalcone
SMILES: O(C1=C(C(OC)=CC(O)=C1)C(=O)/C=C/C2=CC=C(O)C=C2)C
Compound: 5,7-Dihydroxy-4'-methoxy-8-methylflavanone
SMILES: O1C(CC(=O)C=2C1=C(C(O)=CC2O)C)C3=CC=C(OC)C=C3
Compound: 5,7-Dihydroxy-4'-methoxy-8-methylisoflavanone
SMILES: O1CC(C(=O)C=2C1=C(C(O)=CC2O)C)C3=CC=C(OC)C=C3
Compound: 1,3-Diacetoxy-4,6,12-tetradecatriene-8,10-diyne
SMILES: O(C(CCOC(=O)C)/C=C/C=C/C#CC#C\C=C\C)C(=O)C
Compound: 3-(1,1-Dimethyl-2-propenyl)-8-(3-methyl-2-butenyl)xanthyletin
SMILES: O1C(C=CC2=C1C(=C3OC(=O)C(C(C)(C)C=C)=CC3=C2)CC=C(C)C)(C)C
Compound: Myrigalone A
SMILES: O=C1C(C(=O)C(C(=O)C1C(=O)CCC2=CC=CC=C2)C)(C)C
Compound: Myrigalon B
SMILES: O(C=1C(=C(O)C(C(=O)CCC2=CC=CC=C2)=C(O)C1C)C)C
Compound: Verimol C
SMILES: O1C(C(OC1C2=CC=C(OC)C=C2)C)C3=CC=C(OC)C=C3
Compound: Sageone
SMILES: O=C1C2=C(C(CC1)(C)C)CCC=3C2=C(O)C(O)=C(C3)C(C)C
Compound: Ginsenoyne F
SMILES: O1C(C1CC#CC#CC(OC(=O)C)C=C)CCCCCC=C
Compound: 7-O-Acetylaustroinulin
SMILES: OC1C2C(C(C(O)(C1OC(=O)C)C)C/C=C(/C)\C=C)(CCCC2(C)C)C
Compound: 2',4',5,7,8-Pentahydroxyisoflavone
SMILES: O1C2=C(C(=O)C(C3=C(O)C=C(O)C=C3)=C1)C(O)=CC(O)=C2O
Compound: scopoletin
SMILES: COc1cc2ccc(=O)oc2cc1O
Compound: 5,6,7,3',4'-Pentahydroxyisoflavone
SMILES: O1C2=C(C(=O)C(C3=CC(O)=C(O)C=C3)=C1)C(O)=C(O)C(O)=C2
Compound: 5,7,8,3',4'-Pentahydroxyisoflavone
SMILES: O1C2=C(C(=O)C(C3=CC(O)=C(O)C=C3)=C1)C(O)=CC(O)=C2O
Compound: Isoferreirin
SMILES: O1CC(C2=C(OC)C=C(O)C=C2)C(=O)C=3C1=CC(O)=CC3O
Compound: Porric acid A
SMILES: O1C2=C(C3=C1C(=CC(OC)=C3)C(O)=O)C(=CC(OC)=C2O)C
Compound: 3,3',4,4'-Tetrahydroxy-2-methoxychalcone
SMILES: O(C1=C(C=CC(O)=C1O)/C=C/C(=O)C2=CC(O)=C(O)C=C2)C
Compound: Folerogenin
SMILES: O1C(C(O)C(=O)C=2C1=CC(OC)=CC2O)C3=CC=C(O)C=C3
Compound: 2,3',6-Trihydroxy-4'-methoxybenzylcoumaranone
SMILES: O1C(O)(CC2=CC(O)=C(OC)C=C2)C(=O)C3=C1C=C(O)C=C3
Compound: Blumeatin
SMILES: O1[C@@H](CC(=O)C=2C1=CC(OC)=CC2O)C3=CC(O)=CC(O)=C3
Compound: 4',5,7-Trihydroxy-3-methoxyflavanone
SMILES: O1C(C(OC)C(=O)C=2C1=CC(O)=CC2O)C3=CC=C(O)C=C3
Compound: 4'-Methoxy-2',3,7-trihydroxyisoflavanone
SMILES: O1CC(O)(C2=C(O)C=C(OC)C=C2)C(=O)C3=C1C=C(O)C=C3
Compound: 3',5'-cyclic AMP
SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]2COP(O)(=O)O[C@H]2[C@H]1O
Compound: (R)-3',7-Dihydroxy-2',4'-dimethoxyisoflavan
SMILES: O1CC(CC2=C1C=C(O)C=C2)C3=C(OC)C(O)=C(OC)C=C3
Compound: 2',7-Dihydroxy-4',6-dimethoxyisoflavan
SMILES: O1CC(CC=2C1=CC(O)=C(OC)C2)C3=C(O)C=C(OC)C=C3
Compound: 3'-Hydroxy-3,4,5,4'-tetramethoxystilbene
SMILES: O(C1=C(C=C(C=C1O)/C=C/C2=CC(O)=C(OC)C=C2)CO)C
Compound: Histidinyl-Phenylalanine
SMILES: O=C(NC(CC1=CC=CC=C1)C(O)=O)C(N)CC=2NC=NC2
Compound: Nordihydroguaiaretate
SMILES: OC=1C=C(C[C@@H]([C@H](CC2=CC(O)=C(O)C=C2)C)C)C=CC1O
Compound: Neuromedin B (1-3)
SMILES: O=C(N[C@H](CC(C)C)C(O)=O)[C@@H](NC(=O)CN)CC(=O)N
Compound: Piperundecalidine
SMILES: O=C(N1CCCCC1)\C=C\C=C\CCCC/C=C/C2=CC=3OCOC3C=C2
Compound: Arginyl-Glutamate
SMILES: O=C(N[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](N)CCCN=C(N)N
Compound: Verimol D
SMILES: OC([C@H]([C@@H](O)C)C1=CC=C(OC)C=C1)C2=CC=C(OC)C=C2
Compound: Arginyl-Gamma-glutamate
SMILES: O=C(NC(=O)CCC(N)C(O)=O)C(N)CCCN=C(N)N
Compound: 4,5-methylenedioxy-6-hydroxyaurone
SMILES: Oc1cc2O\C(=C/c3ccccc3)C(=O)c2c2OCOc12
Compound: O-palmitoyl-L-carnitine
SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C
Compound: Gamma-glutamyl-Arginine
SMILES: O=C(N[C@@H](CCCN=C(N)N)C(O)=O)CC[C@H](N)C(O)=O
Compound: alpha-noroxycodol
SMILES: O1[C@@]2([C@]34[C@](O)([C@](NCC3)(CC5=C4C1=C(OC)C=C5)[H])CC[C@@H]2O)[H]
Compound: beta-noroxycodol
SMILES: O1[C@@]2([C@]34[C@](O)(C(NCC3)CC5=C4C1=C(OC)C=C5)CC[C@H]2O)[H]
Compound: beta-oxymorphol
SMILES: O1[C@@]2([C@]34[C@](O)([C@](N(CC3)C)(CC5=C4C1=C(O)C=C5)[H])CC[C@H]2O)[H]
Compound: Epitestosterone sulfate
SMILES: S(O[C@H]1[C@@]2([C@]([C@]3([C@@]([C@@]4(C(CC3)=CC(=O)CC4)C)(CC2)[H])[H])(CC1)[H])C)(O)(=O)=O
Compound: Pratenol B
SMILES: O1CC(=CC2=C1C=C(O)C=C2)/C(/C(=O)CC(O)=O)=C/C(O)=O
Compound: 2-(4-Methoxyphenyl)naphthalic anhydride
SMILES: O1C(=O)C=2C3=C(C=CC2C4=CC=C(OC)C=C4)C=CC=C3C1=O
Compound: 9-Hydroxy-4-(3,7-dimethyl-2,6-octadienyloxy)-psoralen
SMILES: O(C1=C2C(OC=C2)=C(OC)C=3OC(=O)C=CC13)C\C=C(\CCC=C(C)C)/C
Compound: 4-(3,4-Dihydroxyphenyl)-2-hydroxy-1H-phenalen-1-one
SMILES: OC1=CC=2C3=C(C=CC2C4=CC(O)=C(O)C=C4)C=CC=C3C1=O
Compound: Musanolone E
SMILES: OC=1C=2C=3C(=C(C=CC3C=CC2)C4=CC=C(O)C=C4)C(=O)C1O
Compound: 4'-O-methyl-(-)-epicatechin
SMILES: [H][C@@]1(OC2=CC(O)=CC(O)=C2C[C@H]1O)C1=CC(O)=C(OC)C=C1
Compound: 4-Methyl-epicatechin
SMILES: O1[C@@H]([C@H](O)C(C=2C1=CC(O)=CC2O)C)C3=CC(O)=C(O)C=C3
Compound: 3-Methyl-epicatechin
SMILES: O1[C@@H]([C@](O)(CC=2C1=CC(O)=CC2O)C)C3=CC(O)=C(O)C=C3
Compound: 4'-O-Methylcatechin
SMILES: O1[C@@H]([C@@H](O)CC=2C1=CC(O)=CC2O)C3=CC(O)=C(OC)C=C3
Compound: Arachidoside
SMILES: O1C(C(O)CC=2C1=CC(O)=CC2O)C3=CC(OC)=C(O)C=C3
Compound: p-HPEA-EDA
SMILES: O(C(=O)CC(CC=O)/C(=C\C)/C=O)CCC1=CC=C(O)C=C1
Compound: 2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine
SMILES: OC(C(O)C1=NC(CC(O)C(O)CO)=CN=C1)C(O)CO
Compound: Matricarin
SMILES: O1[C@]2([C@]([C@@H](C1=O)C)([C@@H](OC(=O)C)CC(=C3[C@@]2(C(=CC3=O)C)[H])C)[H])[H]
Compound: 3'-Deoxyoleacein
SMILES: O(C(=O)CC(CC=O)/C(=C/C)/C=O)CCC1=CC=C(O)C=C1
Compound: Deoxyfructosazine
SMILES: OC(C(O)C1=NC=C(N=C1)CC(O)C(O)CO)C(O)CO
Compound: (E)-26,27-Dinorergosta-4,22-dien-3-one
SMILES: O=C1CCC2(C3C(C4C(C(CC4)C(C)/C=C/C(C)C)(CC3)C)CCC2=C1)C
Compound: N-Deisopropyl-fluvastatin
SMILES: FC1=CC=C(C2=C(NC=3C2=CC=CC3)/C=C/[C@H](O)C[C@H](O)CC(O)=O)C=C1
Compound: Niazicinin A
SMILES: O1[C@H]([C@H](OC(=O)C)[C@@H](O)[C@@H](O)[C@@H]1OC2=CC=C(C=C2)CNC(OC)=O)C
Compound: Cepharadione A
SMILES: O1C=2C3=C4C(N(C(=O)C(=O)C4=CC2OC1)C)=CC=5C3=CC=CC5
Compound: Tryptophyl-Threonine
SMILES: OC(C(NC(=O)C(N)CC=1C=2C(NC1)=CC=CC2)C(O)=O)C
Compound: 2,3-Dihydro-2,3-dihydroxy-4-(4-hydroxyphenyl)-1H-phenalen-1-one
SMILES: OC1C=2C=3C(C(=O)C1O)=CC=CC3C=CC2C4=CC=C(O)C=C4
Compound: Musanolone C
SMILES: OC1C=2C=3C(C(=O)C1O)=C(C=CC3C=CC2)C4=CC=C(O)C=C4
Compound: Dehydrowarfarin
SMILES: O1C=2C(C(O)=C(/C(/C3=CC=CC=C3)=C/C(=O)C)C1=O)=CC=CC2
Compound: 6-O-Desmethyl-mycophenolic acid
SMILES: O1CC=2C(=C(O)C(=C(O)C2C)C/C=C(/CCC(O)=O)\C)C1=O
Compound: O-Isopentenylhalfordinol
SMILES: O1C(C2=CC=C(OCC=C(C)C)C=C2)=CN=C1C=3C=CC=NC3
Compound: 3-Oxo-14,15-dehydrorhazinilam
SMILES: O=C1N2C=3C(CCC(=O)NC=4C(C3C=C2)=CC=CC4)(CC)C=C1
Compound: Nb-p-Coumaroyltryptamine
SMILES: O=C(NCCC=1C=2C(NC1)=CC=CC2)/C=C/C3=CC=C(O)C=C3
Compound: 2,5-Dibenzyl-3-hydroxy-6-methoxypyrazine
SMILES: O(C=1N=C(CC2=CC=CC=C2)C(=O)NC1CC3=CC=CC=C3)C
Compound: Achillicin
SMILES: O1[C@]2([C@@]([C@@H](OC(=O)C)C[C@@](O)(C=3C2=C(CC3)C)C)([C@@H](C1=O)C)[H])[H]
Compound: 20-Hydroxy-PGF2a
SMILES: O[C@@H]1C(C([C@H](O)C1)/C=C/[C@@H](O)CCCCCO)C/C=C\CCCC(O)=O
Compound: [8]-Paradol
SMILES: O=C(CCCCCCCCC)CCC1=CC(OC)=C(O)C=C1
Compound: Antibiotic SB 202742
SMILES: OC=1C(=C(CCCCCCC/C=C/C/C=C/C/C=C\CC)C=CC1)C(O)=O
Compound: Aristolodione
SMILES: O(C=1C2=C3C(N(C(=O)C(=O)C3=CC1O)C)=CC=4C2=CC=CC4)C
Compound: 5-Amino-2,3-dihydro-6-(3-hydroxy-4-methoxy-1-oxobutyl)-2,2-dimethyl-4H-1-benzopyran-4-one
SMILES: O1C(CC(=O)C2=C1C=CC(=C2N)C(=O)CC(O)COC)(C)C
Compound: CDP-4-dehydro-6-deoxy-D-glucose
SMILES: C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)[C@@H](O)C1=O
Compound: 4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate)
SMILES: O(C1C(O)C(O)C=C(C1=O)CO)C(=O)C2=C(C=CC=C2O)C
Compound: Kanzonol U
SMILES: O1C(C=CC=2C1=C(C=3OC4=C(C3)C=CC(O)=C4)C=CC2O)(C)C
Compound: Moracin D
SMILES: O1C(C=CC=2C1=CC(C=3OC4=C(C3)C=CC(O)=C4)=CC2O)(C)C
Compound: Moracin E
SMILES: O1C(C=CC=2C1=CC(O)=CC2C=3OC4=C(C3)C=CC(O)=C4)(C)C
Compound: Moracin G
SMILES: O1C=2C=3CC=C(COC3C=CC2C=C1C4=CC(O)=CC(O)=C4)C
Compound: (1S,2R,3S)-2,3-Dihydro-4-(4-hydroxyphenyl)-1H-phenalene-1,2,3-triol
SMILES: OC1C(O)C=2C=3C(C1O)=CC=CC3C=CC2C4=CC=C(O)C=C4
Compound: Dihydroferulic acid 4-O-glucuronide
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(OC)C=C(C=C2)CCC(O)=O)C(O)=O
Compound: Azacridone A
SMILES: O1C(C=CC=2C=3N(C4=C(C(=O)C3C(O)=CC12)C=CN=C4)C)(C)C
Compound: Dihydrocumambrin A
SMILES: O1C2C3C(C(O)(CC(OC(=O)C)C2C(C1=O)C)C)CC=C3C
Compound: Diplodiatoxin
SMILES: O=C([C@]1(C2[C@@](CC(CC2C)C)(C=C([C@H]1C(O)=O)C)[H])C)CCO
Compound: cholesteryl beta-D-glucoside
SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](C)CCCC(C)C
Compound: Mammea B/AB
SMILES: O1C2=C(C(CCC)=CC1=O)C(O)=C(C(O)=C2CC=C(C)C)C(=O)C(CC)C
Compound: Dihydrocapsiate
SMILES: O(C(=O)CCCCCCC(C)C)CC1=CC(OC)=C(O)C=C1
Compound: Armillasin
SMILES: O[C@@]12[C@@](C3C(CC(C3)(C)C)C=C1)(C[C@H]2OC(=O)C=4C(=CC(O)=CC4O)C)C
Compound: (S)-Neomammein
SMILES: O1C2=C(C(CCC)=CC1=O)C(O)=C(C(O)=C2C(=O)C(CC)C)CC=C(C)C
Compound: N-Feruloylaspartic acid
SMILES: OC(=O)C(NC(=O)/C=C/C1=CC(OC)=C(O)C=C1)CC(O)=O
Compound: 9'-Carboxy-gamma-tocotrienol
SMILES: O1[C@@](CCC=2C1=C(C(=C(O)C2)C)C)(CC/C=C(/CC/C=C(\C)/C(O)=O)\C)C
Compound: Scutigeral
SMILES: OC=1C(C\C=C(\CC\C=C(\CCC=C(C)C)/C)/C)=C(C(=C(O)C1O)C=O)C
Compound: Neriantogenin
SMILES: OC1C2C3C(C4(C(CC3)CC(O)CC4)C)CCC2(C(=C1)C=5COC(=O)C5)C
Compound: 5-Ethoxysorgoleone 358
SMILES: OC1=C(CCCCCCC/C=C/C/C=C/CC=C)C(=O)C(OCC)=CC1=O
Compound: Cryptodorine
SMILES: O1C=2C3=C4C(NCCC4=CC2OC1)CC=5C3=CC=6OCOC6C5
Compound: Piperolactam C
SMILES: O(C=1C2=C3C(NC(=O)C3=C(OC)C1OC)=CC=4C2=CC=CC4)C
Compound: Pipereicosalidine
SMILES: O=C(N1CCCCC1)/C=C/C=C/CCCCCCCCCC/C=C\CCC
Compound: Tyrosyl-Gamma-glutamate
SMILES: O=C(NC(=O)CCC(N)C(O)=O)C(N)CC1=CC=C(O)C=C1
Compound: 6,11-Dihydroxy-2,2-dimethylpyrano[3,2-c]xanthen-7(2H)-one
SMILES: O1C(C=CC=2C1=C3OC4=C(C(=O)C3=C(O)C2)C=CC=C4O)(C)C
Compound: Macrophorin B
SMILES: O1[C@]2(C[C@@H]3[C@@]4([C@](C(C(=O)CC4)(C)C)(CCC3=C)[H])C)[C@]1([C@H](O)C(=CC2=O)CO)[H]
Compound: (E)-2-O-Cinnamoyl-beta-D-glucopyranose
SMILES: O1C(C(O)C(O)C(OC(=O)/C=C/C2=CC=CC=C2)C1O)CO
Compound: 11,12-Dimethylrosmanol
SMILES: O1C2C3C(CCCC3(C)C)(C=4C(C2O)=CC(=C(OC)C4OC)C(C)C)C1=O
Compound: N-(2,4-Eicosadienoyl)piperidine
SMILES: O=C(N1CCCCC1)/C=C\C=C\CCCCCCCCCCCCCCC
Compound: N-(2,14-Eicosadienoyl)piperidine
SMILES: O=C(N1CCCCC1)/C=C/CCCCCCCCCC/C=C/CCCCC
Compound: Valdiate
SMILES: O1C(OC(=O)CC(C)C)C2C(CCC2C)C(=C1)COC(=O)C
Compound: N-(1-Deoxy-1-fructosyl)methionine
SMILES: S(CC[C@H](NCC1(O[C@@H]([C@@H](O)[C@@H]1O)CO)O)C(O)=O)C
Compound: Launobine
SMILES: O1C=2C3=C4[C@@](NCCC4=CC2OC1)(CC5=C3C(O)=C(OC)C=C5)[H]
Compound: (S)-Nandigerine
SMILES: O1C=2C3=C4C(NCCC4=CC2OC1)CC5=C3C(OC)=C(O)C=C5
Compound: (+)-Norushinsunine N-oxide
SMILES: [O-][N+]1(C2C=3C(CC1)=CC=4OCOC4C3C=5C(C2O)=CC=CC5)C
Compound: Annocherine B
SMILES: O([C@H](C1=NC=CC=2C1=CC(O)=C(OC)C2)C3=CC=C(O)C=C3)C
Compound: Caftaric acid
SMILES: O([C@H]([C@@H](O)C(O)=O)C(O)=O)C(=O)\C=C\C1=CC(O)=C(O)C=C1
Compound: Cis-Caffeoyl tartaric acid
SMILES: OC(C(O)C(O)=O)(C(=O)/C=C\C1=CC(O)=C(O)C=C1)C(O)=O
Compound: Quinacridone
SMILES: O=C1C2=C(NC=3C1=CC=CC3)C=C4C(NC=5C(C4=O)=CC=CC5)=C2
Compound: 14-hydroxy-E4-neuroprostane
SMILES: OC1C(C(C(=O)C1)C/C=C\CCC(O)=O)/C=C/C(O)C/C=C\C/C=C\CC
Compound: Cabreuvin
SMILES: O1C2=C(C(=O)C(C3=CC(OC)=C(OC)C=C3)=C1)C=CC(OC)=C2
Compound: 17-hydroxy-E4-neuroprostane
SMILES: OC1C(C(C(=O)C1)C/C=C\C/C=C\CCC(O)=O)/C=C/C(O)C/C=C\CC
Compound: 4',5,7-Trimethoxyflavone
SMILES: O1C2=C(C(OC)=CC(OC)=C2)C(=O)C=C1C3=CC=C(OC)C=C3
Compound: 20-hydroxy-E4-neuroprostane
SMILES: OC1C(C(C(=O)C1)C/C=C\C/C=C\C/C=C\CCC(O)=O)/C=C/C(O)CC
Compound: 4-hydroxy-D4-neuroprostane
SMILES: OC1C(C(C(=O)C1)C/C=C\C/C=C\C/C=C\CC)/C=C/C(O)CCC(O)=O
Compound: 3',4',5'-Trimethoxyflavone
SMILES: O1C(C2=CC(OC)=C(OC)C(OC)=C2)=CC(=O)C=3C1=CC=CC3
Compound: 7-hydroxy-D4-neuroprostane
SMILES: OC1C(C(C(=O)C1)C/C=C\C/C=C\CC)/C=C/C(O)C/C=C\CCC(O)=O
Compound: Prehumulone
SMILES: OC1(C(=O)C(C(=O)C(=C1O)C(=O)CCC(C)C)CC=C(C)C)CC=C(C)C
Compound: 5-Hydroxy-4',7-dimethoxy-6-methylflavone
SMILES: O1C=2C(=C(O)C(=C(OC)C2)C)C(=O)C=C1C3=CC=C(OC)C=C3
Compound: Macrophorin C
SMILES: O1[C@]2(C[C@@H]3[C@@]4([C@](C([C@@H](O)CC4)(C)C)(CCC3=C)[H])C)[C@]1([C@H](O)C(=CC2=O)CO)[H]
Compound: 3',5,6-Trimethoxyflavone
SMILES: O1C2=C(C(OC)=C(OC)C=C2)C(=O)C=C1C3=CC(OC)=CC=C3
Compound: 9alpha-(Angeloyloxy)-4S-hydroxy-10(14)-oplopen-3-one 4-acetate
SMILES: O(C1CC(C2C(CC(=O)C2C(OC(=O)C)C)C1=C)C(C)C)C(=O)/C(/C)=C\C
Compound: 2',5,6-Trimethoxyflavone
SMILES: O1C2=C(C(OC)=C(OC)C=C2)C(=O)C=C1C=3C(OC)=CC=CC3
Compound: 9alpha-(3-Methyl-2E-butenoyloxy)-4S-hydroxy-10(14)-oplopen-3-one 4-acetate
SMILES: O(C1CC(C2C(CC(=O)C2C(OC(=O)C)C)C1=C)C(C)C)C(=O)C=C(C)C
Compound: 2-O-b-D-Galactopyranosyl-D-xylose
SMILES: O([C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)CO)[C@@H]2[C@@H](O)[C@H](O)COC2O
Compound: 1,4,5-Trihydroxy-3-prenylxanthone
SMILES: O1C=2C(=C(O)C=C(C2O)CC=C(C)C)C(=O)C3=C1C(O)=CC=C3
Compound: 4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene
SMILES: OC1=C(\C=C\C(C)C)C(O)=CC(=C1)/C=C\C2=CC(O)=C(O)C=C2
Compound: Honyudisin
SMILES: O1C(C=CC=2C1=C(C(O)=C3C2OC(=O)C=C3)CC=C(C)C)(C)C
Compound: Gancaonin V
SMILES: OC1=C2C(CCC=3C2=CC(O)=C(O)C3)=C(CC=C(C)C)C(O)=C1
Compound: Albafuran B
SMILES: O1C(C2=CC(O)=C(C\C=C(\CCC=C(C)C)/C)C(O)=C2)=CC3=C1C=C(O)C=C3
Compound: 4R-Hydroxy solifenacin
SMILES: O(C1C2CCN(C1)CC2)C(=O)N3[C@H](C=4C([C@@H](O)C3)=CC=CC4)C5=CC=CC=C5
Compound: 7alpha-hydroxycholesterol
SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C
Compound: 5-Methoxy-7-(4-hydroxyphenyl)-1-phenyl-3-heptanone
SMILES: O(C(CCC1=CC=C(O)C=C1)CC(=O)CCC2=CC=CC=C2)C
Compound: 4'-Hydroxy-5,5'-diisopropyl-2,2'-dimethyl-3,4-biphenylquinone
SMILES: OC1=C(C(C)C)C=C(C=2C=C(C(C)C)C(=O)C(=O)C2C)C(=C1)C
Compound: 1,2,3,4-Tetrahydro-1-phenyl-4-(2-phenylethyl)naphthalene
SMILES: C1(CCC(C=2C1=CC=CC2)C3=CC=CC=C3)CCC4=CC=CC=C4
Compound: 1,2,3,4-Tetrahydro-1-phenyl-4-(1-phenylethyl)naphthalene
SMILES: C1(CCC(C=2C1=CC=CC2)C3=CC=CC=C3)C(C4=CC=CC=C4)C
Compound: Methyl (9Z)-6'-oxo-6,6'-diapo-6-carotenoate
SMILES: O(C(=O)\C=C\C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(\C)/C=C/C=O)\C)/C)\C)C
Compound: Thaumatin b, recombinant
SMILES: S(=O)(=O)(N1CCN(C2CCCCCC2)CC1)C3=CC=C(NC(=O)C)C=C3
Compound: Garcinone A
SMILES: O1C2=C(C(O)=C(C(O)=C2C(=O)C3=C1C=C(O)C=C3)CC=C(C)C)CC=C(C)C
Compound: 8-Desoxygartanin
SMILES: O1C2=C(C(O)=C(C(O)=C2C(=O)C3=C1C(O)=CC=C3)CC=C(C)C)CC=C(C)C
Compound: 6-Deoxy-gamma-mangostin
SMILES: O1C2=C(C(=O)C=3C(CC=C(C)C)=C(O)C=CC13)C(O)=C(C(O)=C2)CC=C(C)C
Compound: 4',7-Dihydroxy-2',5-dimethoxyisoflavone
SMILES: O1C2=C(C(=O)C(C3=C(OC)C=C(O)C=C3)=C1)C(OC)=CC(O)=C2
Compound: 3,3'-dimethoxystilbene-4,4'-diol
SMILES: [H]C(=C([H])c1ccc(O)c(OC)c1)c1ccc(O)c(OC)c1
Compound: (E)-4-(3,7-Dimethyl-2,6-octadienyl)-1,3,5-trihydroxyxanthone
SMILES: O1C2=C(C/C=C(\CCC=C(C)C)/C)C(O)=CC(O)=C2C(=O)C3=C1C(O)=CC=C3
Compound: 5-Hydroxy-7,8-dimethoxyflavonol
SMILES: O1C2=C(C(=O)C(O)=C1C3=CC=CC=C3)C(O)=CC(OC)=C2OC
Compound: Mangostinone
SMILES: O1C2=C(C(O)=C(C\C=C(\CCC=C(C)C)/C)C(O)=C2)C(=O)C3=C1C(O)=CC=C3
Compound: 4',5-Dihydroxy-7,8-dimethoxyflavone
SMILES: O1C2=C(C(O)=CC(OC)=C2OC)C(=O)C=C1C3=CC=C(O)C=C3
Compound: 3,4-Dihydroxycinnamoyl-(Z)-2-(3,4-dihydroxyphenyl)ethenol
SMILES: O(\C=C\C1=CC(O)=C(O)C=C1)C(=O)\C=C\C2=CC(O)=C(O)C=C2
Compound: Muscomosin
SMILES: O1CC2(CC=3C2=CC(O)=C(OC)C3)C(=O)C=4C1=CC(O)=CC4O
Compound: Di-4-coumaroylputrescine
SMILES: O=C(NCCCCNC(=O)/C=C/C1=CC=C(O)C=C1)/C=C/C2=CC=C(O)C=C2
Compound: 4',5-Dihydroxy-3',7-dimethoxyisoflavone
SMILES: O1C=2C(C(=O)C(C3=CC(OC)=C(O)C=C3)=C1)=C(O)C=C(OC)C2
Compound: Sylpin
SMILES: O1C2=C(C(=O)C(OC)=C1C3=CC=C(O)C=C3)C(O)=C(O)C=C2C
Compound: 2',5-Dihydroxy-4',7-dimethoxyisoflavone
SMILES: O1C=2C(C(=O)C(C3=C(O)C=C(OC)C=C3)=C1)=C(O)C=C(OC)C2
Compound: 2-methylpropanal oxime
SMILES: [H]C(=NO)C(C)C
Compound: Angeolide
SMILES: O1[C@]2([C@@]3\4CC[C@@]([C@@H]2CCC)(C=C3C(O/C4=C/CCC)=O)[H])C5=C(C1=O)C=CCC5
Compound: 3',7-Dihydroxy-4',8-dimethoxyisoflavone
SMILES: O1C2=C(C(=O)C(C3=CC(O)=C(OC)C=C3)=C1)C=CC(O)=C2OC
Compound: 2',7-Dihydroxy-4',5'-dimethoxyisoflavone
SMILES: O1C2=C(C(=O)C(C=3C(O)=CC(OC)=C(OC)C3)=C1)C=CC(O)=C2
Compound: Gancaonin U
SMILES: OC1=C2C(CCC=3C2=CC(O)=C(O)C3)=C(C(O)=C1CC=C(C)C)CC=C(C)C
Compound: 2-Hydroxyphenylacetic acid O-b-D-glucoside
SMILES: O1C(C(O)C(O)C(O)C1OC=2C(CC(O)=O)=CC=CC2)CO
Compound: (S)-Mandelic acid O-beta-D-Glucopyranoside
SMILES: O1C(C(O)C(O)C(O)C1OC(C2=CC=CC=C2)C(O)=O)CO
Compound: Tokinolide A
SMILES: O1/C(/C23C(C4C2C5=C(CC4)\C(\OC5=O)=C\CCC)(C1=O)C=CCC3)=C/CCC
Compound: 1-(9Z-tetradecenoyl)-glycero-3-phosphate
SMILES: P(OC[C@H](O)COC(=O)CCCCCCC/C=C\CCCC)(O)(O)=O
Compound: (-)-3,4,9-Trimethoxypterocarpan
SMILES: O1C2C(C3=C1C=C(OC)C=C3)COC4=C2C=CC(OC)=C4OC
Compound: p-Hydroxyphenethyl trans-ferulate
SMILES: O(CCC1=CC=C(O)C=C1)C(=O)\C=C\C2=CC(OC)=C(O)C=C2
Compound: 2,3,9-Trimethoxypterocarpan
SMILES: O1C2C(C3=C1C=C(OC)C=C3)COC=4C2=CC(OC)=C(OC)C4
Compound: 5,8-Dimethoxychalepensin
SMILES: O1C=2C(C=C(C(C)(C)C=C)C1=O)=C(OC)C3=C(OC=C3)C2OC
Compound: beta,2-Dihydroxy-4,6-dimethoxy-3-methylchalcone
SMILES: O(C1=C(C(O)=C(C(OC)=C1)C)C(=O)/C=C(\O)/C2=CC=CC=C2)C
Compound: 2'-Hydroxyenterolactone
SMILES: O1C[C@@H]([C@@H](CC2=CC(O)=CC=C2)C1=O)CC3=C(O)C(O)=CC=C3
Compound: 2-Hydroxyenterolactone
SMILES: O1C[C@@H]([C@@H](CC2=C(O)C(O)=CC=C2)C1=O)CC3=CC(O)=CC=C3
Compound: 4'-Hydroxyenterolactone
SMILES: O1C[C@@H]([C@@H](CC2=CC(O)=CC=C2)C1=O)CC3=CC(O)=C(O)C=C3
Compound: 4-Hydroxyenterolactone
SMILES: O1C[C@@H]([C@@H](CC2=CC(O)=C(O)C=C2)C1=O)CC3=CC(O)=CC=C3
Compound: 5-Hydroxyenterolactone
SMILES: O1C[C@@H]([C@@H](CC2=CC(O)=CC(O)=C2)C1=O)CC3=CC(O)=CC=C3
Compound: 6'-Hydroxyenterolactone
SMILES: O1C[C@@H]([C@@H](CC2=CC(O)=CC=C2)C1=O)CC3=C(O)C=CC(O)=C3
Compound: 6-Hydroxyenterolactone
SMILES: O1C[C@@H]([C@@H](CC2=C(O)C=CC(O)=C2)C1=O)CC3=CC(O)=CC=C3
Compound: 7-Hydroxyenterolactone
SMILES: O1C[C@@H]([C@@]([C@@H](O)C2=CC(O)=CC=C2)(C1=O)[H])CC3=CC(O)=CC=C3
Compound: Litcubinine
SMILES: OC=1C=C2[N+]3(C(CC2=CC1O)C=4C(CC3)=CC(OC)=C(O)C4)C
Compound: (+)-trans-Carveol glucoside
SMILES: O([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)[C@@H]2C[C@H](CC=C2C)C(C)=C
Compound: T2 Triol
SMILES: O1C2(C3(C4(C(OC2C(O)C3O)C=C(C(OC(=O)CC(C)C)C4)C)CO)C)C1
Compound: Perilloside A
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OCC=2CC[C@@H](CC2)C(C)=C)CO
Compound: Oblongine
SMILES: OC=1C=2C([N+](CCC2C=CC1OC)(C)C)CC3=CC=C(O)C=C3
Compound: 2-Undecyl-4(1H)-quinolinone N-oxide
SMILES: O=[N+]1C(CCCCCCCCCCC)=CC(=O)C=2C1=CC=CC2
Compound: Erythratine
SMILES: O(C1CC23N(CCC2=CC1O)CCC=4C3=CC=5OCOC5C4)C
Compound: N-Dihydroferuloyltyramine
SMILES: O=C(NCCC1=CC=C(O)C=C1)CCC2=CC(OC)=C(O)C=C2
Compound: Codeine N-oxide
SMILES: O1[C@@]2([C@]34[C@]([C@]([N@@+]([O-])(CC3)C)(CC5=C4C1=C(OC)C=C5)[H])(C=C[C@@H]2O)[H])[H]
Compound: alpha-D-galactosyl-(1->3)-1D-myo-inositol
SMILES: OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O
Compound: 3,4',5,7-Tetrahydroxy-6-methoxyflavone
SMILES: O1C2=C(C(O)=C(OC)C(O)=C2)C(=O)C(O)=C1C3=CC=C(O)C=C3
Compound: 1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone
SMILES: OC1=C2C(C(=O)C3=C(C2=O)C(O)=CC(OC)=C3O)=CC(O)=C1C
Compound: 3-(3,4-Dihydroxybenzyl)-7-hydroxy-5-methoxy-4-chromanone
SMILES: O1CC(CC2=CC(O)=C(O)C=C2)C(=O)C3=C1C=C(O)C=C3OC
Compound: (6beta,7alpha,12beta,13beta)-7-Hydroxy-11,16-dioxo-8,14-apianadien-22,6-olide
SMILES: O1C2C3C(C4=C(C5C(C4=O)(C(C)C)C(=O)C=C5C)C2O)(CCCC3(C)C)C1=O
Compound: Melilotocarpan E
SMILES: O1C2C(C3=C1C(OC)=C(O)C=C3)COC4=C2C=CC(OC)=C4O
Compound: Melilotocarpan D
SMILES: O1C2C(C3=C1C(O)=C(OC)C=C3)COC4=C2C=CC(OC)=C4O
Compound: Armillarivin
SMILES: O([C@H]1[C@@]2([C@@]([C@@]3([C@@](CC(C3)(C)C)(C=C2C=O)[H])[H])(C1)C)[H])C(=O)C=4C(=CC(O)=CC4O)C
Compound: repaglinide aromatic amine
SMILES: O=C(NC(CC(C)C)C=1C(N)=CC=CC1)CC2=CC(OCC)=C(C=C2)C(O)=O
Compound: 5,8-Dihydroxy-3-(4-hydroxybenzyl)-7-methoxy-4-chromanone
SMILES: O1CC(CC2=CC=C(O)C=C2)C(=O)C3=C1C(O)=C(OC)C=C3O
Compound: 5,7-Dihydroxy-3-(3-hydroxy-4-methoxybenzyl)-4-chromanone
SMILES: O1CC(CC2=CC(O)=C(OC)C=C2)C(=O)C=3C1=CC(O)=CC3O
Compound: 2-(alpha-D-galactosyl)-sn-glycerol 3-phosphate
SMILES: OC[C@H](COP(O)(O)=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
Compound: 3',5-Dihydroxy-4',7-dimethoxyflavanone
SMILES: O1C(CC(=O)C=2C1=CC(OC)=CC2O)C3=CC(O)=C(OC)C=C3
Compound: 4',7-Dihydroxy-2',5-dimethoxyisoflavanone
SMILES: O1CC(C2=C(OC)C=C(O)C=C2)C(=O)C3=C1C=C(O)C=C3OC
Compound: Artocarpanone A
SMILES: O1C(CC(=O)C=2C1=CC(OC)=CC2O)C3=C(O)C=C(OC)C=C3
Compound: Persicaxanthin
SMILES: O1[C@@]2([C@]1(C[C@@H](O)CC2(C)C)C)/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(/CO)\C
Compound: Violanone
SMILES: O1CC(C2=C(OC)C(O)=C(OC)C=C2)C(=O)C3=C1C=C(O)C=C3
Compound: Persicachrome
SMILES: O1C2(C(C(C[C@H](O)C2)(C)C)=CC1\C(\C)=C/C=C/C(/C)=C/C=C/C=C(/CO)\C)C
Compound: Verimol B
SMILES: O(C(C(O)C)C1=CC=C(OC)C=C1)C(=O)C2=CC=C(OC)C=C2
Compound: Verimol A
SMILES: O(C(C(O)C1=CC=C(OC)C=C1)C)C(=O)C2=CC=C(OC)C=C2
Compound: 7-Hydroxy-2',4',5'-trimethoxyisoflavan
SMILES: O1CC(CC2=C1C=C(O)C=C2)C=3C(OC)=CC(OC)=C(OC)C3
Compound: 7-Hydroxy-2',3',4'-trimethoxyisoflavan
SMILES: O1CC(CC2=C1C=C(O)C=C2)C3=C(OC)C(OC)=C(OC)C=C3
Compound: psychosine sulfate
SMILES: CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)CO[C@@H]1O[C@H](COS(O)(=O)=O)[C@H](O)[C@H](O)[C@H]1O
Compound: 5'-Hydroxy-3',4',7-trimethoxyflavan
SMILES: O1C(CCC2=C1C=C(OC)C=C2)C=3C=C(OC)C(OC)=C(O)C3
Compound: (S)-alpha-Terpinyl glucoside
SMILES: O(C(C1CCC(=CC1)C)(C)C)C2OC(C(O)C(O)C2O)CO
Compound: D-Linalool 3-glucoside
SMILES: O1[C@@H](O[C@](CCC=C(C)C)(C)C=C)[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
Compound: 3,3',4',5,5',8-Hexahydroxyflavone
SMILES: O1C(C2=CC(O)=C(O)C(O)=C2)=C(O)C(=O)C=3C1=C(O)C=CC3O
Compound: Mycochromone
SMILES: O1C(=C(C(C(OC)=O)C(OC)=O)C(=O)C=2C1=CC=CC2O)C=C
Compound: dihydroisorhamnetin
SMILES: COC1=C(O)C=CC(=C1)C1OC2=CC(O)=CC(O)=C2C(=O)C1O
Compound: Musanolone F
SMILES: OC=1C(=O)C=2C3=C(C=CC2C4=CC(OC)=C(O)C=C4)C=CC=C3C1
Compound: Tryptophyl-Asparagine
SMILES: O=C(NC(CC(=O)N)C(O)=O)C(N)CC=1C=2C(NC1)=CC=CC2
Compound: (S,E)-Zearalenone
SMILES: O1C(CCCC(=O)CCCC=CC2=C(C1=O)C(O)=CC(O)=C2)C
Compound: 2-Hydroxyenterodiol
SMILES: OCC(C(CC1=CC(O)=CC=C1)CO)CC2=C(O)C(O)=CC=C2
Compound: 7,8-dihydroxykynurenic acid
SMILES: OC(=O)c1cc(O)c2ccc(O)c(O)c2n1
Compound: 4-Hydroxyenterodiol
SMILES: OCC(C(CC1=CC(O)=CC=C1)CO)CC2=CC(O)=C(O)C=C2
Compound: 6-Hydroxyenterodiol
SMILES: OCC(C(CC1=CC(O)=CC=C1)CO)CC2=C(O)C=CC(O)=C2
Compound: 3-p-Coumaroyl-1,5-quinolactone
SMILES: O1[C@@]2(C[C@@](O)(C[C@@H](OC(=O)/C=C/C3=CC=C(O)C=C3)[C@H]2O)C1=O)[H]
Compound: 4-p-Coumaroyl-1,5-quinolactone
SMILES: O1[C@@]2(C[C@@](O)(C[C@@H](O)[C@H]2OC(=O)/C=C/C3=CC=C(O)C=C3)C1=O)[H]
Compound: Euglobal Ib
SMILES: O1C2(C3C(C3)(CC2)C(C)C)CC(C=4C1=C(C(O)=C(C4O)C=O)C=O)CC(C)C
Compound: Euglobal IIb
SMILES: O1C2(CC(CC(C)C)C=3C1=C(C(O)=C(C3O)C=O)C=O)CCC(C=C2)C(C)C
Compound: Euglobal IIc
SMILES: O1[C@]2([C@](C[C@H](C(C)C)C=C2)(CC=3C1=C(C(O)=C(C3O)C(=O)CC(C)C)C=O)[H])C
Compound: Helipyrone
SMILES: O1C(=C(C(O)=C(CC2=C(O)C(=C(OC2=O)CC)C)C1=O)C)CC
Compound: Isomugineic acid
SMILES: OC(CN1C(CC1)C(O)=O)C(NCCC(O)C(O)=O)C(O)=O
Compound: D-Fructosazine
SMILES: OC(C(O)C1=NC=C(N=C1)C(O)C(O)C(O)CO)C(O)CO
Compound: 5'-S-methyl-5'-thioadenosine
SMILES: CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Compound: Oleacein
SMILES: O(C(=O)CC(CC=O)/C(=C/C)/C=O)CCC1=CC(O)=C(O)C=C1
Compound: 9'-Carboxy-alpha-tocotrienol
SMILES: O1[C@@](CCC2=C1C(=C(C(O)=C2C)C)C)(CC/C=C(/CC/C=C(\C)/C(O)=O)\C)C
Compound: Formylfusarochromanone
SMILES: O1C(CC(=O)C2=C1C=CC(=C2N)C(=O)CC(NC=O)CO)(C)C
Compound: Oryzalide A
SMILES: O1C2C34C(C5(C(CC3)C(C(OC5O)=O)(C)C)C)CCC(C12C)C4
Compound: 5a-Cholest-8-en-3b-ol
SMILES: OC1CC2[C@@](C3=C(C4[C@@](C(CC4)C(CCCC(C)C)C)(CC3)C)CC2)(CC1)C
Compound: [8]-Gingerdione
SMILES: O=C(CCCCCCC)CC(=O)CCC1=CC(OC)=C(O)C=C1
Compound: 10-Acetylpanaxytriol
SMILES: O(C(CCCCCCC)C(O)CC#CC#CC(O)C=C)C(=O)C
Compound: 18-Hydroxyarachidonic acid
SMILES: OC(CCC=CCC=CCC=CCC=CCCCC(O)=O)CC
Compound: 2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-xyloside
SMILES: O1C(OCC(OC2=C(OC)C=C(CCCO)C=C2)CO)C(O)C(O)C(O)C1
Compound: Ucriol
SMILES: O1C2C34C(C5(C(CC3O)C(CCC5)(CO)C)C)CCC(C12C)C4
Compound: chromotropic acid
SMILES: Oc1cc(cc2cc(cc(O)c12)S(O)(=O)=O)S(O)(=O)=O
Compound: dTDP-D-fucose
SMILES: C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@H]1O
Compound: 8alpha,13R-Epoxy-14-labden-19-oic acid
SMILES: O1C2(C(C3(C(C(CCC3)(C)C(O)=O)CC2)C)CCC1(C)C=C)C
Compound: 2-Hydroxy-6-tridecylbenzoic acid
SMILES: OC=1C(=C(CCCCCCCCCCCCC)C=CC1)C(O)=O
Compound: (ent-2alpha,3beta,15beta)-16-Kaurene-2,3,15-triol
SMILES: OC1C23C(C4(C(C(C(O)C(O)C4)(C)C)CC2)C)CCC(C3)C1=C
Compound: Crispane
SMILES: O[C@]1([C@@]2([C@](CCCC2)(C(=C[C@@H]1OC(=O)/C(/C)=C\C)C)C)[H])C(C)C
Compound: 12 Hydroxy arachidonic acid
SMILES: O/C(/C/C=C\CCCCC)=C/C/C=C\C/C=C\CCCC(O)=O
Compound: 12S-hydroxy-5E,8Z,10Z,14Z-eicosatetraenoic acid
SMILES: O[C@@H](C/C=C\CCCCC)\C=C/C=C\C\C=C\CCCC(O)=O
Compound: 9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside
SMILES: O(C(CCC1C(CC(=O)C=C1CO)(C)C)C)C2OC(C(O)C(O)C2O)CO
Compound: Icariside B8
SMILES: O(C1CC(C(=C(C1O)C)CCC(=O)C)(C)C)C2OC(C(O)C(O)C2O)CO
Compound: 5a,6a-Epoxy-7E-megastigmene-3b,9e-diol 9-glucoside
SMILES: O1C2(C1(CC(O)CC2(C)C)C)/C=C/C(OC3OC(C(O)C(O)C3O)CO)C
Compound: 3-keto-Digoxigenin
SMILES: O[C@]12[C@]([C@H](O)C[C@]3([C@]1(CC[C@]4([C@@]3(CCC(=O)C4)C)[H])[H])[H])([C@H](CC2)C=5COC(=O)C5)C
Compound: Flazine methyl ether
SMILES: O1C(C=2N=C(C=C3C2NC=4C3=CC=CC4)C(O)=O)=CC=C1COC
Compound: Berberrubine
SMILES: [Cl-].O1C=2C=C3CC[N+]4=C(C3=CC2OC1)C=C5C(=C4)C(O)=C(OC)C=C5
Compound: Glabrene
SMILES: O1C(C=CC=2C1=C(C=3COC4=C(C3)C=CC(O)=C4)C=CC2O)(C)C
Compound: N6-cis-p-Coumaroylserotonin
SMILES: OC1=CC=2C(CCNC(=O)/C=C/C3=CC=C(O)C=C3)=CNC2C=C1
Compound: (-)-Shinpterocarpin
SMILES: O1C2C(COC3=C2C=CC=4OC(C=CC34)(C)C)C5=C1C=C(O)C=C5
Compound: 2,3-Dihydro-4-(4-methoxyphenyl)-1H-phenalene-1,2,3-triol
SMILES: OC1C(O)C=2C=3C(C1O)=CC=CC3C=CC2C4=CC=C(OC)C=C4
Compound: (R)-Hispaglabridin B
SMILES: O1CC(CC2=C1C3=C(OC(C=C3)(C)C)C=C2)C4=C(O)C5=C(OC(C=C5)(C)C)C=C4
Compound: Shinflavanone
SMILES: O1[C@@H](CC(=O)C2=C1C3=C(OC(C=C3)(C)C)C=C2)C4=CC(=C(O)C=C4)CC=C(C)C
Compound: 11,12-Dihydroxy-7,14-dimethoxy-8,11,13-abietatrien-20,6-olide
SMILES: O1C2C3C(CCCC3(C)C)(C4=C(C2OC)C(OC)=C(C(O)=C4O)C(C)C)C1=O
Compound: N2-Galacturonyl-L-lysine
SMILES: O1C(NC(CCCCN)C(O)=O)C(O)C(O)C(O)C1C(O)=O
Compound: methyl 2-O-alpha-L-fucopyranosyl-beta-D-galactoside
SMILES: CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
Compound: Bakkenolide B
SMILES: O([C@@H]1[C@@]2([C@](C[C@@]13C(COC3=O)=C)([C@H](CC[C@@H]2OC(=O)/C(/C)=C\C)C)C)[H])C(=O)C
Compound: N6-Galacturonyl-L-lysine
SMILES: O1C(NCCCCC(N)C(O)=O)C(O)C(O)C(O)C1C(O)=O
Compound: Nigakihemiacetal B
SMILES: O1C2C3(C(C4(C(C2)C(C=C(OC)C4=O)C)C)C(=O)C(OC)=C(C3CC1O)C)C
Compound: 7,8-Dihydro-3b,6a-dihydroxy-alpha-ionol 9-glucoside
SMILES: OC1(C(CC(O)C=C1C)(C)C)CCC(OC2OC(C(O)C(O)C2O)CO)C
Compound: 9'-Carboxy-alpha-chromanol
SMILES: O1[C@@](CCC[C@H](CCCC(C)C(O)=O)C)(CCC2=C1C(=C(C(O)=C2C)C)C)C
Compound: D8'-Merulinic acid A
SMILES: OC=1C(=C(CCCCCCC/C=C/CCCCCCCC)C=C(O)C1)C(O)=O
Compound: Mahaleboside
SMILES: O1C(C(O)C(O)C(O)C1OC=2C3=C(OC(=O)C=C3)C=CC2)CO
Compound: S-6-Hydroxywarfarin
SMILES: O1C(=O)C([C@@H](CC(=O)C)C2=CC=CC=C2)=C(O)C3=C1C=CC(O)=C3
Compound: O-Desmethylcarvedilol
SMILES: O(C=1C=2C=3C(NC2C=CC1)=CC=CC3)CC(O)CNCCOC=4C(O)=CC=CC4
Compound: S-4'-Hydroxywarfarin
SMILES: O1C(=O)C([C@@H](CC(=O)C)C2=CC=C(O)C=C2)=C(O)C=3C1=CC=CC3
Compound: R-4'-Hydroxywarfarin
SMILES: O1C(=O)C([C@H](CC(=O)C)C2=CC=C(O)C=C2)=C(O)C=3C1=CC=CC3
Compound: R-6-Hydroxywarfarin
SMILES: O1C(=O)C([C@H](CC(=O)C)C2=CC=CC=C2)=C(O)C3=C1C=CC(O)=C3
Compound: R-10-Hydroxywarfarin
SMILES: OC([C@@H](C1=C(O)C=2C(OC1=O)=CC=CC2)C3=CC=CC=C3)C(=O)C
Compound: R-8-Hydroxywarfarin
SMILES: O1C(=O)C([C@H](CC(=O)C)C2=CC=CC=C2)=C(O)C3=C1C(O)=CC=C3
Compound: R-7-Hydroxywarfarin
SMILES: O1C(=O)C([C@H](CC(=O)C)C2=CC=CC=C2)=C(O)C3=C1C=C(O)C=C3
Compound: Moracin K
SMILES: O1C(C=CC=2C1=C(O)C=C3C2OC(=C3)C4=CC(O)=CC(O)=C4)(C)C
Compound: (S)-4',7-Dihydroxy-3',8-diprenylflavanone
SMILES: O1C(CC(=O)C2=C1C(CC=C(C)C)=C(O)C=C2)C3=CC(=C(O)C=C3)CC=C(C)C
Compound: Moracin L
SMILES: O1C2=C3CC=C(COC3=C(O)C=C2C=C1C4=CC(O)=CC(O)=C4)C
Compound: Erythrabyssin II
SMILES: O1C2C(C3=C1C(=C(O)C=C3)CC=C(C)C)COC4=C2C=C(C(O)=C4)CC=C(C)C
Compound: (R)-Hispaglabridin A
SMILES: O1CC(CC2=C1C3=C(OC(C=C3)(C)C)C=C2)C4=C(O)C(=C(O)C=C4)CC=C(C)C
Compound: (S)-8-Prenylphaseollinisoflavan
SMILES: O1CC(CC2=C1C(=C(O)C=C2)CC=C(C)C)C3=C(O)C4=C(OC(C=C4)(C)C)C=C3
Compound: 3-Acetoxyscirpene-4,15-diol
SMILES: O1[C@@]2([C@]3([C@@]4([C@](O[C@@]2([C@H](OC(=O)C)[C@H]3O)[H])(C=C(CC4)C)[H])CO)C)C1
Compound: Blumealactone C
SMILES: O1C2(C1C(O)C3C(OC(=O)C3=C)C(OC(=O)C)C(CCC2)C)C
Compound: 4-Acetoxyscirpene-3,15-diol
SMILES: O1C2(C3(C4(C(OC2C(O)C3OC(=O)C)C=C(CC4)C)CO)C)C1