MonarchInit/C3PO huggingface dataset:
Compound: Zingerone glucoside
SMILES: O1C(C(O)C(O)C(O)C1OC2=C(OC)C=C(C=C2)CCC(=O)C)CO
Compound: quercitrin
SMILES: C[C@@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O
Compound: 3-Hydroxysintaxanthin
SMILES: OC1CC(C(=C(C1)C)/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: Fragransol C
SMILES: O1C(C(C2=C1C(OC)=CC(=C2)/C=C/CO)C)C3=CC(OC)=C(OC)C=C3
Compound: Mammea B/AD cyclo D
SMILES: O1C(C=CC=2C1=C(C(O)=C3C2OC(=O)C=C3CCC)C(=O)C(C)C)(C)C
Compound: Mammea B/AC cyclo D
SMILES: O1C(C=CC=2C1=C(C(O)=C3C2OC(=O)C=C3CCC)C(=O)CCC)(C)C
Compound: 1,2,3,4-Tetrahydro-1-[1-hydroxy-3-(4-hydroxyphenyl)-2-propenyl]-6,7-dimethoxy-2-naphthalenol
SMILES: OC1C(C=2C(CC1)=CC(OC)=C(OC)C2)C(O)/C=C\C3=CC=C(O)C=C3
Compound: Xanthoplanine
SMILES: O(C=1C2=C3[C@@]([N+](CCC3=CC1OC)(C)C)(CC=4C2=CC(OC)=C(O)C4)[H])C
Compound: 17-beta-Estradiol-3-glucuronide
SMILES: O[C@@H]1[C@@]2([C@]([C@]3([C@](CC2)(C4=C(CC3)C=C(OC5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)C=C4)[H])[H])(CC1)[H])C
Compound: Piperochromanoic acid
SMILES: O1C(CC/C=C(\CCC=C(C)C)/C)C(CC2=C1C(O)=CC(=C2)C(O)=O)=C
Compound: 17-alpha-Estradiol-3-glucuronide
SMILES: O[C@@H]1[C@@]2(C(C3C(CC2)C4=C(CC3)C=C(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)C=C4)CC1)C
Compound: Cubebinin
SMILES: O1C(O)C(C(C1)CC2=CC(OC)=C(OC)C(OC)=C2)CC3=CC(OC)=C(OC)C(OC)=C3
Compound: 3alpha(S)-strictosidine
SMILES: [H][C@@]1(C[C@H]2[C@@H](C=C)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C2C(=O)OC)NCCC2=C1NC1=C2C=CC=C1
Compound: (1S,3S,4S,5R,6x,8x)-1,5-Diacetoxy-8-angeloyloxy-3,4-epoxy-7(14),10-bisaboladien-2-one
SMILES: O1C2(C1C(OC(=O)C)C(C(OC(=O)C)C2=O)C(C(OC(=O)/C(/C)=C\C)CC=C(C)C)=C)C
Compound: Melleolide C
SMILES: O[C@@]12[C@@]([C@@]3([C@@](O)(CC([C@@H]3O)(C)C)C=C1CO)[H])(C[C@H]2OC(=O)C=4C(=CC(OC)=CC4O)C)C
Compound: Cyanidin 3-galactoside
SMILES: O1C(C(O)C(O)C(O)C1OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)CO
Compound: 3-(2-Heptenyloxy)-2-hydroxypropyl undecanoate
SMILES: O(C(=O)CCCCCCCCCC)CC(O)COC\C=C\CCCC
Compound: Cyanidin 4'-glucoside
SMILES: O1C(C(O)C(O)C(O)C1OC2=C(O)C=C(C=C2)C3=[O+]C=4C(C=C3O)=C(O)C=C(O)C4)CO
Compound: Carnocin CP 5
SMILES: S(=O)(=O)([N-]C1C([N+]2=CC=CC=C2)C(=O)C=3C(C1=O)=CC=CC3)C4=CC=C(NC(=O)C)C=C4
Compound: 12alpha-Hydroxymunduserone
SMILES: O1C2C(O)(C=3C(OC2)=CC(OC)=C(OC)C3)C(=O)C4=C1C=C(OC)C=C4
Compound: Maesopsin 6-glucoside
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=C3OC(O)(C(=O)C3=C(O)C2)CC4=CC=C(O)C=C4)CO
Compound: 5-Hydroxy-3',4',7,8-tetramethoxyflavone
SMILES: O1C2=C(C(=O)C=C1C3=CC(OC)=C(OC)C=C3)C(O)=CC(OC)=C2OC
Compound: Aflatoxin ExB2
SMILES: O1C2OC=3C(C2CC1OCC)=C4OC(=O)C5=C(C4=C(OC)C3)CCC5=O
Compound: 2,2'-iminodipropanoate
SMILES: CC(NC(C)C([O-])=O)C([O-])=O
Compound: 7-Hydroxy-3',4',5,6-tetramethoxyflavone
SMILES: O1C2=C(C(OC)=C(OC)C(O)=C2)C(=O)C=C1C3=CC(OC)=C(OC)C=C3
Compound: 3'-Hydroxy-4',5',7,8-tetramethoxyflavone
SMILES: O1C2=C(C(=O)C=C1C=3C=C(OC)C(OC)=C(O)C3)C=CC(OC)=C2OC
Compound: 4'-Hydroxy-5,6,7,8-tetramethoxyflavone
SMILES: O1C2=C(C(OC)=C(OC)C(OC)=C2OC)C(=O)C=C1C3=CC=C(O)C=C3
Compound: 2-Phenylaminoadenosine
SMILES: O1[C@@H](N2C3=NC(=NC(N)=C3N=C2)NC4=CC=CC=C4)[C@H](O)[C@H](O)[C@H]1CO
Compound: Sanshodiol
SMILES: O1C(C(C(C1)CC2=CC=3OCOC3C=C2)CO)C4=CC(OC)=C(O)C=C4
Compound: Glicophenone
SMILES: O(C=1C(CC(=O)C2=C(O)C=C(O)C=C2)=C(O)C=C(O)C1CC=C(C)C)C
Compound: 5-Deoxykievitone hydrate
SMILES: O1C=2C(CCC(O)(C)C)=C(O)C=CC2C(=O)C(C1)C3=C(O)C=C(O)C=C3
Compound: 6-Gingesulfonic acid
SMILES: S(O)(=O)(=O)C(CCCCC)CC(=O)CCC1=CC(OC)=C(O)C=C1
Compound: (7'x,8'x)-4,7'-Epoxy-3,8'-bilign-7-ene-3,5'-dimethoxy-4',9,9'-triol
SMILES: O1C(C(C2=C1C(OC)=CC(=C2)/C=C\CO)CO)C3=CC(OC)=C(O)C=C3
Compound: 8-Isobutanoylneosolaniol
SMILES: O1[C@@]2([C@]3([C@@]4([C@](O[C@@]2([C@H](O)[C@H]3OC(=O)C)[H])(C=C([C@@H](OC(=O)C(C)C)C4)C)[H])COC(=O)C)C)C1
Compound: L-cysteine
SMILES: N[C@@H](CS)C(O)=O
Compound: Jaceidin
SMILES: O1C2=C(C(=O)C(OC)=C1C3=CC(OC)=C(O)C=C3)C(O)=C(OC)C(O)=C2
Compound: Sudachitin
SMILES: O1C=2C(=C(O)C(OC)=C(O)C2OC)C(=O)C=C1C3=CC(OC)=C(O)C=C3
Compound: Sideritiflavone
SMILES: O1C=2C(=C(O)C(OC)=C(OC)C2OC)C(=O)C=C1C3=CC(O)=C(O)C=C3
Compound: 3,5,6-Trihydroxy-3',4',7-trimethoxyflavone
SMILES: O1C=2C(C(=O)C(O)=C1C3=CC(OC)=C(OC)C=C3)=C(O)C(O)=C(OC)C2
Compound: Agamanone
SMILES: O1C(CC(=O)C2=C1C=C(O)C(OC)=C2O)C3=CC=4OCOC4C(OC)=C3
Compound: 3,5,8-Trihydroxy-3',4',7-trimethoxyflavone
SMILES: O1C2=C(C(=O)C(O)=C1C3=CC(OC)=C(OC)C=C3)C(O)=CC(OC)=C2O
Compound: 1-nonadecanoyl-glycero-3-phosphate
SMILES: P(OC[C@H](O)COC(=O)CCCCCCCCCCCCCCCCCC)(O)(O)=O
Compound: 6'-Methoxypolygoacetophenoside
SMILES: O1C(C(O)C(O)C(O)C1OC2=C(O)C(=C(OC)C=C2O)C(=O)C)CO
Compound: Gibberellin A59
SMILES: O1C23C4C5(C(C2C(C1=O)(C=CC3)C(O)=O)C(O)=O)CC(O)(CC4)C(C5)=C
Compound: Heteroflavanone A
SMILES: O1C(CC(=O)C=2C1=CC(OC)=CC2O)C3=C(OC)C=C(OC)C=C3OC
Compound: cytidine
SMILES: Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
Compound: Edulisin IV
SMILES: O1[C@](C(OC(=O)C)(C)C)([C@H](OC(=O)CC)C2=C1C=CC3=C2OC(=O)C=C3)[H]
Compound: KB 2
SMILES: O1C2=C(C(=O)C(CCC(O)(C)C)=C1C=3C(O)=CC(O)=C(O)C3)C(O)=CC=4OC(C=CC24)(C)C
Compound: 1-Hydroxy-3,6,7-trimethoxy-2-(3-methyl-2-butenyl)-8-(3-hydroxy-3-methyl-1E-butenyl)-xanthone
SMILES: O1C=2C(C(=O)C3=C(C(OC)=C(OC)C=C13)/C=C/C(O)(C)C)=C(O)C(=C(OC)C2)CC=C(C)C
Compound: 1-Hydroxy-3,6,7-trimethoxy-2-(2-hydroxy-3-methyl-3-butenyl)-8-(3-methyl-2-butenyl)-xanthone
SMILES: O1C=2C(=C(O)C(CC(O)C(C)=C)=C(OC)C2)C(=O)C3=C(CC=C(C)C)C(OC)=C(OC)C=C13
Compound: 2-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol 4'-glucoside
SMILES: O1C(C(O)C(O)C(O)C1OC2=C(OC)C=C(C=C2OC)CCO)CO
Compound: 1-Hydroxy-3,6,7-trimethoxy-2-(3-methyl-2-butenyl)-8-(2-hydroxy-3-methyl-3-butenyl)-xanthone
SMILES: O1C=2C(=C(CC(O)C(C)=C)C(OC)=C(OC)C2)C(=O)C=3C1=CC(OC)=C(C3O)CC=C(C)C
Compound: Lepidine C
SMILES: O(C1=C(CC=2NC=CN2)C=C(OC)C=C1)C=3C=C(CC=4NC=CN4)C=CC3
Compound: Withanolide B
SMILES: O1[C@H]2[C@]3([C@]4([C@@]([C@](CC4)([C@@H]([C@@]5(OC(=O)C(=C(C5)C)C)[H])C)[H])(CC[C@@]3([C@@]6([C@@](O)([C@@H]12)CC=CC6=O)C)[H])C)[H])[H]
Compound: Euglobal IVa
SMILES: O1C2(C(C3C(C3CCC(=CCC2)C)(C)C)C(CC(C)C)C=4C1=C(C(O)=C(C4O)C=O)C=O)C
Compound: Casegravol isovalerate
SMILES: O(CC(O)(/C=C/C=1C=2OC(=O)C=CC2C=CC1OC)C)C(=O)CC(C)C
Compound: phthalate(2-)
SMILES: [O-]C(=O)c1ccccc1C([O-])=O
Compound: Euglobal VII
SMILES: O1C2C3C(C3CCC(=CCCC2(CC=4C1=C(C(O)=C(C4O)C(=O)CC(C)C)C=O)C)C)(C)C
Compound: 4-Acetylzearalenone
SMILES: O1C(CCCC(=O)CCCC=CC2=C(C1=O)C(O)=CC(OC(=O)C)=C2)C
Compound: Euglobal V
SMILES: O1C23C(C4C(C4CCC2C)(C)C)C(CC3)(C(C=5C1=C(C(O)=C(C5O)C=O)C=O)CC(C)C)C
Compound: Euglobal III
SMILES: O1C2(CCC3C(C3C=C(CCC2C(C=4C1=C(C(O)=C(C4O)C=O)C=O)CC(C)C)C)(C)C)C
Compound: 3',4',5',7,8-Pentamethoxyflavan
SMILES: O1C(CCC2=C1C(OC)=C(OC)C=C2)C3=CC(OC)=C(OC)C(OC)=C3
Compound: 6'-O-Formylmarmin
SMILES: O(C(C(O)(C)C)CC/C(=C/COC1=CC=2OC(=O)C=CC2C=C1)/C)C=O
Compound: Macrocarpal C
SMILES: OC1=C([C@@H]([C@@]2([C@]3([C@@]4(C([C@@]4(CCC([C@@]3(CC2)[H])=C)[H])(C)C)[H])[H])C)CC(C)C)C(O)=C(C(O)=C1C=O)C=O
Compound: Macrophorin A
SMILES: O1[C@]2(C[C@@H]3[C@@]4([C@](C(CCC4)(C)C)(CCC3=C)[H])C)[C@]1([C@H](O)C(=CC2=O)CO)[H]
Compound: 6-beta-hydroxymedroxyprogesterone
SMILES: O[C@]1([C@@]2(C(C3C([C@@]4(C([C@](O)(C3)C)=CC(=O)CC4)C)CC2)CC1)C)C(=O)C
Compound: 2-beta-hydroxymedroxyprogesterone
SMILES: O[C@]1([C@@]2(C(C3C([C@@]4(C([C@H](C3)C)=CC(=O)[C@@H](O)C4)C)CC2)CC1)C)C(=O)C
Compound: 1-beta-hydroxymedroxyprogesterone
SMILES: O[C@]1([C@@]2(C(C3C([C@@]4(C([C@H](C3)C)=CC(=O)C[C@H]4O)C)CC2)CC1)C)C(=O)C
Compound: Gibberellin A93
SMILES: O1C23C(C(C4OC4C2O)(C1=O)C)C(C56C3CCC(O)(C5)C(C6)=C)C(O)=O
Compound: 2',8-Dihydroxy-3',4',5',7-tetramethoxyflavan
SMILES: O1C(CCC2=C1C(O)=C(OC)C=C2)C=3C(O)=C(OC)C(OC)=C(OC)C3
Compound: Gibberellin A21
SMILES: O1C23C4C5(C(C2C(CCC3)(C1=O)C(O)=O)C(O)=O)CC(O)(CC4)C(C5)=C
Compound: Diosbulbin C
SMILES: O1C23C(C4C(C(OC2=O)C3)C(CC(O)C4)C(O)=O)(CC1C=5C=COC5)C
Compound: Gibberellin A87
SMILES: O1C23C4C5(C(C2C(C(O)C=C3)(C1=O)C)C(O)=O)CC(O)(C(O)C4)C(C5)=C
Compound: 2-(Methoxycarbonyl)-5-methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone
SMILES: O=C1C(C(C(CC1(CC=C(C)C)C(OC)=O)CC=C(C)C)(CCC=C(C)C)C)C(=O)C(C)C
Compound: Gibberellin Ga115
SMILES: OC1C2CC3(C(C4(C(C3C(O)=O)C(CCC4)(C)C(O)=O)C=O)C1)CC2=C
Compound: 1-(8Z,11Z,14Z-eicosatrienoyl)-glycero-3-phosphate
SMILES: P(OC[C@H](O)COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)(O)(O)=O
Compound: Hydroxyisonobilin
SMILES: O1C2C(C(OC(=O)/C(/C)=C/C)CC(C(O)CC(O)C(=C2)C)=C)C(C1=O)=C
Compound: Gibberellin A65
SMILES: OC1C23C(C4(C(C2C(O)=O)C(CCC4)(C)C(O)=O)C=O)CCC(C3)C1=C
Compound: Gibberellin A38
SMILES: O1C[C@]23[C@]4([C@@]5([C@H]([C@@]2([C@]([C@@H](O)CC3)(C1=O)C)[H])C([O-])=O)C[C@@](O)(CC4)C(C5)=C)[H]
Compound: Gibberellin A124
SMILES: O1C[C@]23[C@]4([C@@]5([C@H]([C@@]2([C@@](CCC3)(C1=O)C)[H])C(O)=O)C[C@@](O)([C@@H](O)C4)C(C5)=C)[H]
Compound: Polyporusterone E
SMILES: O[C@]12[C@@]([C@](CC1)([C@@H]([C@@H]3O[C@H]3[C@@H](C(C)C)C)C)[H])(CC[C@@]4([C@@]5([C@@](C[C@@H](O)[C@@H](O)C5)(C(=O)C=C24)[H])C)[H])C
Compound: 3-Oxo-6b-angeloyloxy-8b-hydroxy-7(11)-eremophilen-12,8-olide
SMILES: O1C2(O)CC3C(C(OC(=O)/C(/C)=C\C)C2=C(C1=O)C)(C(C(=O)CC3)C)C
Compound: Polyporusterone D
SMILES: O[C@]12[C@@]([C@H](CC1)C([C@H](O)C[C@@H](C(C)C)C)=C)(CC[C@@]3([C@@]4([C@@](C[C@@H](O)[C@@H](O)C4)(C(=O)C=C23)[H])C)[H])C
Compound: Polyporusterone G
SMILES: O[C@]12[C@@]([C@](CC1)([C@@H]([C@H](O)CC(C(C)C)=C)C)[H])(CC[C@@]3([C@@]4([C@@](C[C@@H](O)[C@@H](O)C4)(C(=O)C=C23)[H])C)[H])C
Compound: Gibberellin A101
SMILES: O1CC23C4C5(C(C2C(CCC3)(C1=O)C)C(O)=O)CC(O)(CC4)C(C5O)=C
Compound: 5-Hydroxy-4-methoxy-5-(1-oxo-9,12,15-hexadecatrienyl)-2(5H)-furanone
SMILES: O1C(O)(C(=O)CCCCCCC/C=C/C/C=C/CC=C)C(OC)=CC1=O
Compound: (R)-Humulone
SMILES: OC1(C(O)=C(C(O)=C(C1=O)C(=O)CC(C)C)CC=C(C)C)CC=C(C)C
Compound: indole-3-acetonitrile
SMILES: C1=2C(=CNC1=CC=CC2)CC#N
Compound: Erinacine G
SMILES: O1[C@]2([C@@]3(C4(O)C(O)C(O)(C(O)C3=CC[C@]5([C@]2(CC[C@](C5=O)(CCC(=O)C(C)C)C)C)[H])COC14)[H])[H]
Compound: Gibberellin A50
SMILES: O1C23C4C5(C(C2C(C(O)C(O)C3)(C1=O)C)C(O)=O)CC(CC4O)C(C5)=C
Compound: Gibberellin A49
SMILES: O1C23C4C5(C(C2C(C(O)C(O)C3)(C1=O)C)C(O)=O)CC(C(O)C4)C(C5)=C
Compound: Gibberellin A76
SMILES: O1C23C4C5(C(C2C(CC(O)C3)(C1=O)C)C(O)=O)CC(O)(CC4)C(C5O)=C
Compound: Gibberellin A79
SMILES: O1C23C4C5(C(C2C(C(O)C(O)C3O)(C1=O)C)C(O)=O)CC(CC4)C(C5)=C
Compound: 8-Pentanoylneosolaniol
SMILES: O1C2([C@]3([C@@]4([C@](O[C@@]2([C@H](O)[C@H]3OC(=O)C)[H])(C=C([C@@H](OC(=O)CCCC)C4)C)[H])COC(=O)C)C)C1
Compound: Eremopetasitenin A1
SMILES: O1C23C1(OC(=O)C2C)CC4C(C3OC(=O)/C(/C)=C/C)(C(C(O)CC4)C)C
Compound: Blumealactone A
SMILES: O1C2(C1C(OC(=O)/C(/C)=C/C)C3C(OC(=O)C3=C)C(O)C(CCC2)C)C
Compound: N-Desmethylrosuvastatin
SMILES: S(=O)(=O)(NC=1N=C(C(C)C)C(=C(N1)C2=CC=C(F)C=C2)\C=C\[C@@H](O)C[C@@H](O)CC(O)=O)C
Compound: Blumealactone B
SMILES: O1C2(C1C(OC(=O)C=C(C)C)C3C(OC(=O)C3=C)C(O)C(CCC2)C)C
Compound: Gibberellin A123
SMILES: O[C@]12C[C@]3([C@]([C@]4([C@]([C@@H]3C(O)=O)([C@](CCC4)(C)C(O)=O)[H])C)(C[C@@H]1O)[H])CC2=C
Compound: Gibberellin A74
SMILES: OC1C2CC3(C(C4(C(C3C(O)=O)C(C(O)CC4)(C)C(O)=O)C)C1)CC2=C
Compound: 3b,8a-Dihydroxy-6b-angeloyloxy-7(11)-eremophilen-12,8-olide
SMILES: O(C1C2(C(CC3(OC(=O)C(=C13)C)O)CCC(O)C2C)C)C(=O)/C(/C)=C/C
Compound: Dukunolide D
SMILES: O1C2(C3(O)C(O)(C(=O)C(C2CC1=O)(C)C)CC=4C5=C3C(OC(C5(CCC4)C)C=6C=COC6)=O)C
Compound: Jangomolide
SMILES: O1C23C4(C(C56C(CC4=O)C(OC6OC(=O)C=C5)(C)C)CCC2(C(OC(=O)C13)C=7C=COC7)C)C
Compound: 3b,8b-Dihydroxy-6b-angeloyloxy-7(11)-eremophilen-12,8-olide
SMILES: O(C1C2(C(CC3(OC(=O)C(=C13)C)O)CCC(O)C2C)C)C(=O)/C(/C)=C\C
Compound: 3b,9b-Dihydroxy-6b-angeloyloxy-7(11)-eremophilen-12,8b-olide
SMILES: O(C1C2(C(C(O)C3OC(=O)C(=C13)C)CCC(O)C2C)C)C(=O)/C(/C)=C/C
Compound: (17alpha,23S)-17,23-Epoxy-29-hydroxy-27-norlanosta-1,8-diene-3,15,24-trione
SMILES: O1C2(C3(C(C4=C(C5(C(CC4)C(C(=O)C=C5)(CO)C)C)CC3)(C(=O)C2)C)C)C(CC1C(=O)CC)C
Compound: 3b-Hydroxy-6b-(2,3-epoxy-2-methylbutanoyloxy)-7(11)-eremophilen-12,8b-olide
SMILES: O(C1C2(C(CC3OC(=O)C(=C13)C)CCC(O)C2C)C)C(=O)C4(OC4C)C
Compound: uracil
SMILES: O=c1cc[nH]c(=O)[nH]1
Compound: Gibberellin A100
SMILES: OC1C23C(C4(C(C2C(O)=O)C(CCC4)(C)C(O)=O)C)CCC(O)(C3)C1=C
Compound: Gibberellin A97
SMILES: O[C@]12C[C@]3([C@]([C@]4([C@]([C@@H]3C([O-])=O)([C@](C[C@@H](O)C4)(C)C([O-])=O)[H])C)(CC1)[H])CC2=C
Compound: 18-Hydroxy-11-dehydrotetrahydrocorticosterone
SMILES: O=C1[C@]2([C@]([C@]3([C@@]([C@H](CC3)C(=O)CO)(C1)CO)[H])(CC[C@]4([C@@]2(CC[C@@H](O)C4)C)[H])[H])[H]
Compound: Withanolide A
SMILES: O1[C@H]2[C@]3([C@]4([C@@]([C@](CC4)([C@@](O)([C@@]5(OC(=O)C(=C(C5)C)C)[H])C)[H])(CC[C@@]3([C@@]6([C@@](O)([C@@H]12)CC=CC6=O)C)[H])C)[H])[H]
Compound: Methyl lucidenate F
SMILES: O=C1[C@@]2([C@@]([C@](C1)([C@@H](CCC(OC)=O)C)[H])(CC(=O)C=3[C@@]4([C@](C(C(=O)CC4)(C)C)(CC(=O)C23)[H])C)C)C
Compound: Vanillin 3-(L-menthoxy)propane-1,2-diol acetal
SMILES: O([C@H]1[C@@H](CC[C@H](C1)C)C(C)C)CC2OC(OC2)C3=CC(OC)=C(O)C=C3
Compound: 2-Hydroxyestrone sulfate
SMILES: S(OC=1C=C2C(C3C(C4C(CC3)(C(=O)CC4)C)CC2)=CC1O)(O)(=O)=O
Compound: UK-121,265
SMILES: FC1=C([C@](O)([C@@H](C)C2=NC=[N+]([O-])C=C2F)CN3N=CN=C3)C=CC(F)=C1
Compound: 4-Hydroxyvoriconazole
SMILES: FC1=C([C@](O)([C@@H](C)C2=NC=NC=C2F)C(O)N3N=CN=C3)C=CC(F)=C1
Compound: 19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid
SMILES: OC1(C2C=3C([C@]4(C([C@@]5(C(CC4)C(C(=O)CC5)(C)C)C)C(=O)C3)C)CC[C@]2(CC[C@H]1C)C(O)=O)C
Compound: Momoridcin
SMILES: O(C12C(C3(C(C4(C(CC3)C(C(=O)CC4)(C)C)C)C=C1)C)(CCC5(C2C(C(CC5)C)C)CO)C)C
Compound: Furocoumarinic acid glucoside
SMILES: O1C(C(O)C(O)C(O)C1OC2=C(C=C3C(OC=C3)=C2)/C=C/C(O)=O)CO
Compound: 4-Hydroxyestrone sulfate
SMILES: S(OC1=C(O)C2=C(C3C(C4[C@@](CC3)(C(=O)CC4)C)CC2)C=C1)(O)(=O)=O
Compound: Ambolic acid
SMILES: OC1C(C2C3(C4(C3)C(C5(C(CC4)(C(CC5)C(CCC(C(C)C(O)=O)=C)C)C)C)CC2)CC1)(C)C
Compound: N-Caffeoyltryptophan
SMILES: OC(=O)C(NC(=O)/C=C/C1=CC(O)=C(O)C=C1)CC=2C=3C(NC2)=CC=CC3
Compound: Wampetin
SMILES: O1C(C/C(=C\COC=2C=3OC=CC3C=C4C2OC(=O)C=C4)/C)C=C(C1=O)C
Compound: Glycyrrhizaisoflavone B
SMILES: O1C(C=CC2=C1C(O)=CC(=C2)C=3C(=O)C4=C(OC3)C=C(O)C=C4OC)(C)C
Compound: Semilepidinoside B
SMILES: O1[C@@H]([C@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(OC)C=C(C=C2)CC=3NC=CN3)CO
Compound: Doxepin N-oxide glucuronide
SMILES: O([N+](CC/C=C/1\C=2C(COC=3C1=CC=CC3)=CC=CC2)(C)C)[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O
Compound: Bufotenine O-glucoside
SMILES: O1C(C(O)C(O)C(O)C1OC2=CC=3C(CCN(C)C)=CNC3C=C2)CO
Compound: 4-Acetyl-2-prenylphenol glucoside
SMILES: O1C(C(O)C(O)C(O)C1OC2=C(CC=C(C)C)C=C(C=C2)C(=O)C)CO
Compound: Ixocarpanolide
SMILES: O1C2C3C4C(C(CC4)C(O)(C5OC(=O)C(C(C5)C)C)C)(CCC3C6(C(O)(C12)CC=CC6=O)C)C
Compound: Secoeremopetasitolide A
SMILES: O(C(C1(C(C(O)CCC1=O)C)C)C2=C(C(OC2=O)O)C)C(=O)/C(/C)=C\C
Compound: Vamonolide
SMILES: O1C2C3C4(O)C(C(CC4)C(C5OC(=O)C(C(C5)C)C)C)(CCC3C6(C(O)(C12)CC=CC6=O)C)C
Compound: Macrocarpal B
SMILES: O[C@]1([C@]2([C@]([C@@]3(C([C@@]3(CC1)[H])(C)C)[H])([C@](CC2)([C@H](CC(C)C)C4=C(O)C(=C(O)C(=C4O)C=O)C=O)C)[H])[H])C
Compound: 12-oxo-10,11-dihydro-20-COOH-LTB4
SMILES: O[C@H](CCCC(O)=O)/C=C\C=C\CCC(=O)C/C=C\CCCCC(O)=O
Compound: Macrocarpal D
SMILES: OC(C1C=C2C(CCC2C(CC1)C)(C(CC(C)C)C3=C(O)C(=C(O)C(=C3O)C=O)C=O)C)(C)C
Compound: 12-oxo-20-dihydroxy-leukotriene B4
SMILES: O[C@H](CCCC(O)=O)/C=C\C=C\C=C\C(=O)C/C=C\CCCCC(O)O
Compound: Macrocarpal E
SMILES: OC(C1CCC2(C(CCC(C2=C1)C)C(CC(C)C)C3=C(O)C(=C(O)C(=C3O)C=O)C=O)C)(C)C
Compound: Anhydrocinnzeylanol
SMILES: O1C23C(O)(C(C4(O)C2(O)C(=C(C4)C(C)C)C)(CC1=O)C)CCC(C3O)C
Compound: Macrocarpal H
SMILES: OC([C@]1(C[C@@]2([C@]([C@@](CCC2=C)([C@H](CC(C)C)C3=C(O)C(=C(O)C(=C3O)C=O)C=O)[H])(CC1)C)[H])[H])(C)C
Compound: Sporotrichiol
SMILES: O1[C@@]2([C@]3([C@@]4([C@](O[C@@]2([C@H](O)C3)[H])(C=C([C@@H](OC(=O)CC(C)C)C4)C)[H])CO)C)C1
Compound: Beta-Cortolone
SMILES: O[C@]1([C@@]2([C@]([C@]3([C@@]([C@@]4([C@](CC3)(C[C@H](O)CC4)[H])C)(C(=O)C2)[H])[H])(CC1)[H])C)[C@H](O)CO
Compound: 12alpha-Hydroxyerosone
SMILES: O1C2C(O)(C=3C(OC2)=CC(OC)=C(OC)C3)C(=O)C4=C1C=C5OC=CC5=C4
Compound: (3beta,23xi)-3,23-Dihydroxycycloart-24-en-26-oic acid
SMILES: OC1C(C2C3(C4(C3)C(C5(C(CC4)(C(CC5)C(CC(O)/C=C(/C)\C(O)=O)C)C)C)CC2)CC1)(C)C
Compound: 3-O-Caffeoyl-1-O-methylquinic acid
SMILES: O(C1(CC(OC(=O)/C=C\C2=CC(O)=C(O)C=C2)C(O)C(O)C1)C(O)=O)C
Compound: Azukisapogenol
SMILES: OC1C(C2C(C3C(C4(C(C5C(CC4)(CCC(C5)(C)C(O)=O)C)=CC3)C)(CC2)C)(CC1)C)(CO)C
Compound: delta-Maslinic acid
SMILES: OC1C(C2C(C3C(C4(C(CC3)=C5C(CC4)(CCC(C5)(C)C)C(O)=O)C)(CC2)C)(CC1O)C)(C)C
Compound: Artocarpetin A
SMILES: O1C=2C(CC=C(C)C)=C(OC)C=C(O)C2C(=O)C=C1C3=C(O)C=C(O)C=C3
Compound: Sebiferenic acid
SMILES: O[C@@H]1C([C@]2([C@@]([C@@]3([C@](C=4[C@]([C@]5([C@@](CC4)(CCC(C5)(C)C)C(O)=O)[H])(CC3)C)(CC2)C)[H])(C[C@H]1O)C)[H])(C)C
Compound: 5-amino-2-oxopentanoate
SMILES: NCCCC(=O)C([O-])=O
Compound: Momordicin I
SMILES: OC1C2C3(C(C(CC3)C(CC(O)C=C(C)C)C)(CCC2(C4C(=C1)C(C(O)CC4)(C)C)C=O)C)C
Compound: Cyclointegrin
SMILES: O1C(CCC2=C(OC=3C(C2=O)=C(O)C=C(OC)C3)C4=C1C=C(O)C=C4)(C)C
Compound: Ganoderic acid U
SMILES: O[C@H]1C=2[C@]3([C@@]([C@](CC3)([C@@H](CC/C=C(\C)/C(O)=O)C)[H])(CCC2[C@@]4([C@](C([C@H](O)CC4)(C)C)(C1)[H])C)C)C
Compound: Cyclocurcumin
SMILES: O1C(CC(=O)C=C1/C=C/C2=CC(OC)=C(O)C=C2)C3=CC(OC)=C(O)C=C3
Compound: Epoxyganoderiol A
SMILES: OC1C=2C3(C(C(CC3)C(CCC4OC4(CO)C)C)(CCC2C5(C(C1)C(C(=O)CC5)(C)C)C)C)C
Compound: 9-O-Methylglyceofuran
SMILES: O1C2C(O)(C3=C1C=C(OC)C=C3)COC4=C2C=C5C(OC(=C5)C(O)(C)C)=C4
Compound: Glycyrrhizaisoflavone C
SMILES: O1C(CCC2=C1C=C(O)C(=C2OC)C=3C(=O)C4=C(OC3)C=C(O)C=C4)(C)C
Compound: (3b,22S,24E)-3,22-Dihydroxycycloart-24-en-26-oic acid
SMILES: OC1C(C2C3(C4(C3)C(C5(C(CC4)(C(CC5)C(C(O)C/C=C(/C)\C(O)=O)C)C)C)CC2)CC1)(C)C
Compound: 27-Hydroxyisomangiferolic acid
SMILES: OC1C(C2C3(C4(C3)C(C5(C(CC4)(C(CC5)C(CC/C=C(/CO)\C(O)=O)C)C)C)CC2)CC1)(C)C
Compound: Glicoricone
SMILES: O(C=1C(C=2C(=O)C3=C(OC2)C=C(O)C=C3)=C(O)C=C(O)C1CC=C(C)C)C
Compound: glycyrrhetinate
SMILES: [H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C([O-])=O
Compound: Gancaonin B
SMILES: O1C2=C(C(O)=C(CC=C(C)C)C(O)=C2)C(=O)C(C3=CC(O)=C(OC)C=C3)=C1
Compound: Rubitic acid
SMILES: O[C@H]1[C@@]2([C@@]([C@@]3([C@@](C1)(C([C@@H](O)CC3)(C)C)[H])C)(CC=C4[C@]2(CC[C@@]5([C@]4([C@H]([C@@H](CC5)C)C)[H])C(O)=O)C)[H])C
Compound: Gancaonin N
SMILES: O1C2=C(C(O)=C(CC=C(C)C)C(O)=C2)C(=O)C(C3=C(O)C=C(OC)C=C3)=C1
Compound: Ganoderiol E
SMILES: OC1C(C2C(C3=C(C4(C(C(CC4)C(CCC=C(CO)CO)C)(CC3)C)C)C(=O)C2)(CC1)C)(C)C
Compound: 3alpha-Corosolic acid
SMILES: OC1C(C2C(C3C(C4(C(C5C(CC4)(CCC(C5C)C)C)=CC3)C)(CC2)C)(CC1O)C)(C)C(O)=O
Compound: Isoglycycoumarin
SMILES: O1C(CCC2=C1C=C3OC(=O)C(=CC3=C2OC)C4=C(O)C=C(O)C=C4)(C)C
Compound: N-Desmethyleletriptan
SMILES: S(=O)(=O)(CCC1=CC=2C(C[C@@H]3NCCC3)=CNC2C=C1)C4=CC=CC=C4
Compound: 4-Hydroxy-3-prenylbenzoic acid glucoside
SMILES: O1C(C(O)C(O)C(O)C1OC2=C(CC=C(C)C)C=C(C=C2)C(O)=O)CO
Compound: Rubraflavone B
SMILES: O1C2=C(C(=O)C(C/C=C(/CCC=C(C)C)\C)=C1C3=C(O)C=C(O)C=C3)C=CC(O)=C2CC=C(C)C
Compound: Lucidenic acid L
SMILES: OC1C2(C(C3=C(C4(C(C(C(O)CC4)(C)C)CC3=O)C)C1=O)(C(=O)CC2C(CCC(O)=O)C)C)C
Compound: biochanin A
SMILES: COc1ccc(cc1)-c1coc2cc(O)cc(O)c2c1=O
Compound: Methyl (R)-9-hydroxy-10-undecene-5,7-diynoate glucoside
SMILES: O1C(C(O)C(O)C(O)C1OC(C=C)C#CC#CCCCC(OC)=O)CO
Compound: Lucidenic acid I
SMILES: OC1C(C2C(C3=C(C4(C(C(CC4=O)C(CCC(O)=O)C)(CC3=O)C)C)C(=O)C2)(CC1)C)(CO)C
Compound: Lucidenic acid B
SMILES: O[C@H]1[C@]2([C@](C3=C([C@@]4([C@@](C[C@@H]3O)(C(C(=O)CC4)(C)C)[H])C)C1=O)(C(=O)C[C@@]2([C@@H](CCC(O)=O)C)[H])C)C
Compound: Camelliagenin A
SMILES: OC1C2(C(C=3C(C4(C(C5(C(CC4)C(C(O)CC5)(C)C)C)CC3)C)(C1)C)CC(CC2O)(C)C)CO
Compound: Priverogenin B
SMILES: O1C23C(C4(C(C5(C(CC4)C(C(O)CC5)(C)C)C)CC2)C)(CC(O)C6(C3CC(CC6O)(C)C)C1)C
Compound: (3alphaOH,20S,24S)-3,19:20,24-Diepoxydammarane-3,25-diol
SMILES: O1C2(O)C(C3C(C4C(C5(C(C(CC5)C6(OC(CC6)C(O)(C)C)C)CC4)C)(CC3)C)(CC2)C1)(C)C
Compound: 5(6)-Epoxy Prostaglandin E1
SMILES: O1C(C1CCCC(O)=O)C[C@H]2[C@@H]([C@@H](O)CC2=O)/C=C/[C@@H](O)CCCCC
Compound: 20-COOH-10,11-dihydro-LTB4
SMILES: O[C@H](CC/C=C/C=C\[C@H](O)CCCC(O)=O)C/C=C\CCCCC(O)=O
Compound: Ganoderiol A
SMILES: O[C@@H]1C([C@]2([C@@](C=3C([C@]4([C@@]([C@](CC4)([C@@H](CC[C@H](O)C(O)(CO)C)C)[H])(CC3)C)C)=CC2)(CC1)C)[H])(C)C
Compound: Lucidenic acid C
SMILES: O[C@H]1[C@]2([C@](C3=C([C@@]4([C@](C([C@@H](O)CC4)(C)C)(C[C@@H]3O)[H])C)C1=O)(C(=O)C[C@@]2([C@@H](CCC(O)=O)C)[H])C)C
Compound: S-(5-deoxy-D-ribos-5-yl)-L-homocysteine
SMILES: N[C@@H](CCSC[C@H]1OC(O)[C@H](O)[C@@H]1O)C(O)=O
Compound: 8'-Episesaminone
SMILES: O1C(C(C(C1)C(=O)C2=CC=3OCOC3C=C2)CO)C4=CC=5OCOC5C=C4
Compound: Sesamolin
SMILES: O1[C@@H]([C@@]2([C@@]([C@H](OC2)OC3=CC=4OCOC4C=C3)(C1)[H])[H])C5=CC=6OCOC6C=C5
Compound: Glycyrrhizaflavonol A
SMILES: O1C(C(O)CC2=C1C=CC(=C2)C=3OC=4C(C(=O)C3O)=C(O)C=C(O)C4)(C)C
Compound: Furcelleran
SMILES: O(C(=O)C=1C(C(=C(NC1C2=CC=CC=C2)C)C(OCC)=O)C#CC3=CC=CC=C3)CC4=CC=CC=C4
Compound: Glycyrrhizaisoflavone A
SMILES: O1C(C(O)CC2=C1C(O)=CC(=C2)C=3C(=O)C=4C(OC3)=CC(O)=CC4O)(C)C
Compound: Gancaonin P
SMILES: O1C2=C(C(O)=C(CC=C(C)C)C(O)=C2)C(=O)C(O)=C1C3=CC(O)=C(O)C=C3
Compound: 2,3-Dehydrokievitol
SMILES: O1C2=C(C/C=C(/CO)\C)C(O)=CC(O)=C2C(=O)C(C3=C(O)C=C(O)C=C3)=C1
Compound: Neouralenol
SMILES: O1C(C2=C(CC=C(C)C)C(O)=C(O)C=C2)=C(O)C(=O)C=3C1=CC(O)=C(O)C3
Compound: Uralenol
SMILES: O1C(C2=CC(CC=C(C)C)=C(O)C(O)=C2)=C(O)C(=O)C=3C1=CC(O)=CC3O
Compound: Fragransol D
SMILES: O1C(C(C2=C1C(OC)=CC(=C2)/C=C/CO)C)C3=CC=4OCOC4C(OC)=C3
Compound: (3R)-3-hydroxy-L-aspartic acid
SMILES: N[C@@H]([C@@H](O)C(O)=O)C(O)=O
Compound: Lansiumarin B
SMILES: O(C=1C=2OC=CC2C=C3C1OC(=O)C=C3)C\C=C(\C\C=C\C(OO)(C)C)/C
Compound: Isoxanthohumol B
SMILES: O1C(CC(O)C=2C1=CC(OC)=C(C2O)C(=O)/C=C/C3=CC=C(O)C=C3)(C)C
Compound: 4'-O-Methylkievitone
SMILES: O1CC(C(=O)C=2C1=C(CC=C(C)C)C(O)=CC2O)C3=C(O)C=C(OC)C=C3
Compound: 2-trans,6-trans-farnesyl diphosphate(3-)
SMILES: CC(C)=CCC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O
Compound: (+)-Fargesin
SMILES: O1C(C2C(C(OC2)C3=CC(OC)=C(OC)C=C3)C1)C4=CC=5OCOC5C=C4
Compound: 11-Deacetylvaltrate 11-(3-hydroxy-3-methylbutanoate)
SMILES: O1C2(C3C(=CC2OC(=O)CC(C)C)C(=COC3OC(=O)CC(C)C)COC(=O)CC(O)(C)C)C1
Compound: Perilloside E
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=3OCOC3C=C(C2OC)CC=C)CO
Compound: 4-Propanoyl-HT2 toxin
SMILES: O1C2(C3(C4(C(OC2C(O)C3OC(=O)CC)C=C(C(OC(=O)CC(C)C)C4)C)COC(=O)C)C)C1
Compound: 8-Hexanoylneosolaniol
SMILES: O1C2([C@]3([C@@]4([C@](O[C@@]2([C@H](O)[C@H]3OC(=O)C)[H])(C=C([C@@H](OC(=O)CCCCC)C4)C)[H])COC(=O)C)C)C1
Compound: Ceanothine D
SMILES: O1C(C(NC(=O)C2N(CCC2)C)C(=O)NC(CC(C)C)C(=O)NC=CC3=CC=C1C=C3)C(CC)C
Compound: S(8)-(2-methylpropanoyl)dihydrolipoamide
SMILES: CC(C)C(=O)SCCC(S)CCCCC(N)=O
Compound: Etiocholanolone sulfate
SMILES: S(O[C@H]1C[C@@]2([C@@](C3C(C4[C@](CC3)(C(=O)CC4)C)CC2)(CC1)C)[H])(O)(=O)=O
Compound: Licarin C
SMILES: O1C(C(C2=C1C(OC)=CC(=C2)/C=C\C)C)C3=CC(OC)=C(OC)C(OC)=C3
Compound: Kanzonol R
SMILES: O1CC(CC2=C1C=C(O)C=C2OC)C3=C(O)C(=C(OC)C=C3)CC=C(C)C
Compound: N-Methyl-14-O-demethylepiporphyroxine
SMILES: O1C2C(N(CCC=3C2=CC(O)=C(OC)C3)C)C4=C(C1O)C=5OCOC5C=C4
Compound: 26-Methyl nigranoate
SMILES: OC(=O)CCC12C3(C(C4(C(CC3)(C(CC4)C(CC/C=C(/C)\C(OC)=O)C)C)C)CCC1C(C)=C)C2
Compound: 3b,18b-3-Methoxy-11-oxo-12-oleanen-30-oic acid
SMILES: OC1C(C2C(C3C(C4(C(C5C(CC4)(CCC(C5)(C)C(OC)=O)C)=CC3=O)C)(CC2)C)(CC1)C)(C)C
Compound: Auranetin
SMILES: O1C=2C(C(=O)C(OC)=C1C3=CC=C(OC)C=C3)=CC(OC)=C(OC)C2OC
Compound: 3,4',5,6,8-Pentamethoxyflavone
SMILES: O1C2=C(C(OC)=C(OC)C=C2OC)C(=O)C(OC)=C1C3=CC=C(OC)C=C3
Compound: Oxidihydroartocarpesin
SMILES: O1C2=C(C(O)=C(\C=C\C(O)(C)C)C(O)=C2)C(=O)C=C1C3=C(O)C=C(O)C=C3
Compound: Isosinensetin
SMILES: O1C2=C(C(OC)=CC(OC)=C2OC)C(=O)C=C1C3=CC(OC)=C(OC)C=C3
Compound: Hovenine A
SMILES: O1C(C(NC(=O)C(NC)C(CC)C)C(=O)NC(CC(C)C)C(=O)NC=CC2=CC=C1C=C2)C(C)C
Compound: Cyclokievitone hydrate
SMILES: O1C(C(O)CC2=C1C=C(O)C3=C2OCC(C3=O)C4=C(O)C=C(O)C=C4)(C)C
Compound: Homoeriodictyol 4'-isobutyrate
SMILES: O1C(CC(=O)C=2C1=CC(O)=CC2O)C3=CC(OC)=C(OC(=O)C(C)C)C=C3
Compound: 3',4',5',7,8-Pentamethoxyflavone
SMILES: O1C2=C(C(=O)C=C1C3=CC(OC)=C(OC)C(OC)=C3)C=CC(OC)=C2OC
Compound: 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4-methylenedioxyphenyl)-1-propanol
SMILES: O(C(C(O)C1=CC=2OCOC2C=C1)C)C3=C(OC)C=C(C=C3OC)CC=C
Compound: (8R,8'R,9S)-9-Hydroxy-3,4-dimethoxy-3',4'-methylenoxy-9,9'-epoxylignan
SMILES: O1C(O)C(C(C1)CC2=CC=3OCOC3C=C2)CC4=CC(OC)=C(OC)C=C4
Compound: B-Trisaccharide
SMILES: O([C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)CO)[C@H]([C@@H](O[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)C=O)[C@@H](O)[C@H](O)CO
Compound: Fucosyllactose
SMILES: O([C@H]1[C@H](O)[C@H](O[C@H](OC)[C@H]1O)CO[C@H]2OC[C@@H](O)[C@H](O)[C@@H]2O)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O)CO
Compound: Licoriphenone
SMILES: O(C=1C(CC=C(C)C)=C(OC)C=C(O)C1CC(=O)C2=C(O)C=C(O)C=C2)C
Compound: 6',7'-Dihydroxybergamottin
SMILES: OC(C(O)CC/C(=C/COC=1C2=C(OC=C2)C=C3OC(=O)C=CC13)/C)(C)C
Compound: beta-carotene
SMILES: CC(\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
Compound: Perulactone B
SMILES: O[C@]12[C@@]([C@@](O)(CC1)[C@@](O)([C@H](O)C[C@H]3[C@H](C(OC3)=O)C)C)(CCC4[C@]2(CC=C5[C@]4(C)C(=O)C=CC5)[H])C
Compound: Hydroxymyricanone
SMILES: OC1CC2=CC(C=3C=C(CCCCC1=O)C(O)=C(OC)C3OC)=C(O)C=C2
Compound: Withaphysacarpin
SMILES: O1[C@@]23[C@]([C@@]4([C@]([C@]5([C@@]([C@]([C@@H](O)C5)([C@@](O)([C@@]6(OC(=O)[C@@H]([C@H](C6)C)C)[H])C)[H])(CC4)C)[H])(C[C@@]12[H])[H])[H])(C)C(=O)C=C[C@@H]3O
Compound: 2,3-Dihydrowithanolide E
SMILES: O1C23C(C4C(C5(O)C(C(O)(CC5)C(O)(C6OC(=O)C(=C(C6)C)C)C)(CC4)C)CC12)(C(=O)CCC3)C
Compound: 14alpha-Hydroxyixocarpanolide
SMILES: O1C2C3C4(O)C(C(CC4)C(O)(C5OC(=O)C(C(C5)C)C)C)(CCC3C6(C(O)(C12)CC=CC6=O)C)C
Compound: 7',8'-Dihydro-8'-hydroxycitraniaxanthin
SMILES: O1C(O)(C1C(=O)C)/C(/C)=C/C=C/C(/C)=C\C=C\C=C(\C=C\C=C(/C=C/C=2C(CCCC2C)(C)C)\C)/C
Compound: 7',8'-Dihydro-8'-hydroxyreticulataxanthin
SMILES: OC1CC(C(=C(C1)C)/C=C/C(/C)=C\C=C\C(\C)=C/C=C/C=C(/C=C\C=C(\C(O)CC(=O)C)/C)\C)(C)C
Compound: 5,8-Dihydroxy-3,3',4',7-tetramethoxyflavone
SMILES: O1C2=C(C(=O)C(OC)=C1C3=CC(OC)=C(OC)C=C3)C(O)=CC(OC)=C2O
Compound: Comosin
SMILES: O1CC(C2=CC(O)=C(OC)C=C2)(COC(=O)C)C(=O)C=3C1=CC(O)=CC3O
Compound: 4',5-Dihydroxy-3',5',7,8-tetramethoxyflavone
SMILES: O1C2=C(C(=O)C=C1C3=CC(OC)=C(O)C(OC)=C3)C(O)=CC(OC)=C2OC
Compound: linalool
SMILES: CC(C)=CCCC(C)(O)C=C
Compound: rac-5,6-Epoxy-retinoyl-beta-D-glucuronide
SMILES: O1[C@]2([C@]1(CCCC2(C)C)C)/C=C/C(/C)=C/C=C/C(=C/C(O[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@H]3O)C(O)=O)=O)/C
Compound: 4-Hydroxyretinoic acid glucuronide
SMILES: O(C1CCC(C(=C1C)/C=C/C(/C)=C/C=C/C(/C)=C/C(O)=O)(C)C)C2OC(C(O)C(O)C2O)C(O)=O
Compound: Hymenoxin
SMILES: O1C=2C(=C(O)C(OC)=C(O)C2OC)C(=O)C=C1C3=CC(OC)=C(OC)C=C3
Compound: Menadiol disuccinate
SMILES: O(C=1C=2C(C(OC(=O)CCC(O)=O)=CC1C)=CC=CC2)C(=O)CCC(O)=O
Compound: Methyl rosmarinate
SMILES: O([C@H](CC1=CC(O)=C(O)C=C1)C(OC)=O)C(=O)/C=C/C2=CC(O)=C(O)C=C2
Compound: 3-O-Methylrosmarinic acid
SMILES: O(C(CC1=CC(OC)=C(O)C=C1)C(O)=O)C(=O)/C=C/C2=CC(O)=C(O)C=C2
Compound: 8-Hydroxypinoresinol
SMILES: O1[C@@H]([C@]2(O)[C@@]([C@H](OC2)C3=CC(OC)=C(O)C=C3)(C1)[H])C4=CC(OC)=C(O)C=C4
Compound: Kievitol
SMILES: O1CC(C(=O)C=2C1=C(C/C=C(/CO)\C)C(O)=CC2O)C3=C(O)C=C(O)C=C3
Compound: N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine
SMILES: O1C(N2C3=NC=NC(NCC4=NC=C(O)C=C4)=C3N=C2)C(O)C(O)C1CO
Compound: Palmidin B
SMILES: O=C1C2=C(C(C3C4=C(C(=O)C5=C3C=CC=C5O)C(O)=CC(=C4)C)C6=C1C(O)=CC=C6)C=C(C=C2O)CO
Compound: Pimentol
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC(=CC(OC)=C2O)CC=C)COC(=O)C3=CC(O)=C(O)C(O)=C3
Compound: Mammea B/BC cyclo E
SMILES: O1C(C(O)CC=2C1=C(C=3OC(=O)C=C(C3C2O)CCC)C(=O)CCC)(C)C
Compound: 8,9-Dihydro-5-hydroxy-8-(1-hydroxy-1-methylethyl)-6-(1-oxobutyl)-4-propyl-2H-furo[2,3-h]-1-benzopyran-2-one
SMILES: O1C(CC=2C1=C(C(O)=C3C2OC(=O)C=C3CCC)C(=O)CCC)C(O)(C)C
Compound: Dihydroprudomenin
SMILES: O1C(C(O)C(O)C(O)C1OC2=C(OC)C=3OC(C(O)C(=O)C3C(O)=C2)C4=CC=C(OC)C=C4)CO
Compound: Fragransin C1
SMILES: O1C(C(C(C1C2=CC(OC)=C(O)C=C2)C)C)C3=CC(OC)=C(O)C(OC)=C3
Compound: Leukotriene D5
SMILES: S([C@H]([C@H](O)CCCC(O)=O)/C=C/C=C/C=C\C/C=C\C/C=C\CC)C[C@H](N)C(=O)NCC(O)=O
Compound: Fragransol A
SMILES: O1C(C(C2=C1C(OC)=CC(=C2)C(OC)C(O)C)C)C3=CC(OC)=C(O)C=C3
Compound: 1-(4-Hydroxy-3,5-dimethoxyphenyl)-2-[2-methoxy-4-(1-propenyl)phenoxy]-1-propanol
SMILES: O(C(C(O)C1=CC(OC)=C(O)C(OC)=C1)C)C2=C(OC)C=C(C=C2)/C=C\C
Compound: 1-docosanoyl-glycero-3-phosphate
SMILES: P(OC[C@H](O)COC(=O)CCCCCCCCCCCCCCCCCCCCC)(O)(O)=O
Compound: 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)-1-propanol
SMILES: O(C(C(O)C1=CC(OC)=C(O)C=C1)C)C2=C(OC)C=C(C=C2OC)CC=C
Compound: isochorismic acid
SMILES: O[C@@H]1[C@@H](OC(=C)C(O)=O)C=CC=C1C(O)=O
Compound: Sonchifolin
SMILES: O1C2C(C(OC(=O)/C(/C)=C\C)CC(=CCCC(=C2)C)C(OC)=O)C(C1=O)=C
Compound: 2-Methylpropyl glucosinolate
SMILES: S([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)C(=NOS(O)(=O)=O)CC(C)C
Compound: 2-Palmitoylglycerophosphocholine
SMILES: P(OCC[N+](C)(C)C)(OCC(OC(=O)CCCCCCCCCCCCCCC)CO)(O)=O
Compound: (1RS,2RS)-Guaiacylglycerol 1-glucoside
SMILES: O1C(C(O)C(O)C(O)C1OC(C(O)CO)C2=CC(OC)=C(O)C=C2)CO
Compound: (1x,2x)-Guaiacylglycerol 2-glucoside
SMILES: O1C(C(O)C(O)C(O)C1OC(C(O)C2=CC(OC)=C(O)C=C2)CO)CO
Compound: Cinnatriacetin A
SMILES: OC(=O)CCC/C=C\CC#CC#CC#CCOC(=O)\C=C\C1=CC=C(O)C=C1
Compound: (1x,2x)-Guaiacylglycerol 3-glucoside
SMILES: O1C(C(O)C(O)C(O)C1OCC(O)C(O)C2=CC(OC)=C(O)C=C2)CO
Compound: 1,2-Anhydridoniveusin
SMILES: O1C2(CC(OC(=O)/C(/C)=C/C)C3C(OC(=O)C3=C)C=C(C1(O)C=C2)CO)C
Compound: Tsugaric acid A
SMILES: O([C@@H]1C([C@]2([C@@](C3=C([C@]4([C@@]([C@](CC4)([C@@H](CCC=C(C)C)C(O)=O)[H])(CC3)C)C)CC2)(CC1)C)[H])(C)C)C(=O)C
Compound: (1E,4Z,6a,8b,10a)-8-Angeloyloxy-10,15-dihydroxy-3-oxo-1,4,11(13)-germacratrien-12,6-olide
SMILES: O1C2C(C(OC(=O)/C(/C)=C/C)CC(O)(C)C=CC(=O)C(=C2)CO)C(C1=O)=C
Compound: beta-Boswellic acid acetate
SMILES: O(C1C(C2C(C3C(C4(C(C5C(CC4)(CCC(C5C)C)C)=CC3)C)(CC2)C)(CC1)C)(C)C(O)=O)C(=O)C
Compound: Acetylursolic acid
SMILES: O([C@@H]1C([C@]2([C@@]([C@@]3([C@]([C@]4(C([C@]5([C@@](CC4)(CC[C@H]([C@@H]5C)C)C(O)=O)[H])=CC3)C)(CC2)C)[H])(CC1)C)[H])(C)C)C(=O)C
Compound: 2'-Hydroxy-3',4',5',7,8-pentamethoxyflavan
SMILES: O1C(CCC2=C1C(OC)=C(OC)C=C2)C=3C(O)=C(OC)C(OC)=C(OC)C3
Compound: Diosbulbin A
SMILES: O1C23[C@]([C@]4([C@]([C@@](OC2=O)(C3)[H])([C@@H](C[C@H](O)C4)C(OC)=O)[H])[H])(C[C@@H]1C=5C=COC5)C
Compound: Diosbulbin F
SMILES: O1[C@@H](C[C@]2([C@]3([C@@]([C@@H](C[C@H](O)C3)C(OC)=O)(C(=O)C[C@@]2(C1=O)[H])[H])[H])C)C=4C=COC4
Compound: Diacetylfusarochromanone
SMILES: O1C(CC(=O)C2=C1C=CC(=C2N)C(=O)CC(NC(=O)C)COC(=O)C)(C)C
Compound: trans-Grandmarin isovalerate
SMILES: O1C(C(OC(=O)CC(C)C)C(O)C=2C1=CC(OC)=C3C2OC(=O)C=C3)(C)C
Compound: alpha-Peroxyachifolide
SMILES: O1O[C@@]2([C@]3([C@]1([C@](OC(=O)/C(/C)=C/C)([C@H](O)C[C@@]4([C@@]3(OC(=O)C4=C)[H])[H])C)C=C2)[H])C
Compound: Kanzonol V
SMILES: O1C(C=CC=2C1=C(C=3OC=4C(C3)=CC(=C(O)C4)CC=C(C)C)C=CC2O)(C)C
Compound: Withaperuvin E
SMILES: O1C23C(C4C(C5(O)C(C(O)(CC5)C(O)(C6OC(=O)C(=C(C6)C)C)C)(CC4)C)CC12)(C)C(=O)C=CC3=O
Compound: Tigloylgomicin H
SMILES: O[C@@]1([C@H](CC=2C(C=3C(C1)=CC(OC)=C(OC)C3OC)=C(OC/C(=C/C)/C=O)C(OC)=C(OC)C2)C)C
Compound: 11,12,14-Trihydroxy-7-methoxy-8,11,13-abietatrien-20,6-olide
SMILES: O1C2C3C(CCCC3(C)C)(C4=C(C2OC)C(O)=C(C(O)=C4O)C(C)C)C1=O
Compound: 12alpha-Hydroxy-13,18-dehydroparain
SMILES: O1C2C3(C(C4(C(C2)C(C=C(OC)C4=O)C)C)C(O)C(O)C(C3CC1=O)=C)C
Compound: Isocycloheterophyllin
SMILES: O1C(C=CC=2C1=C(C(O)=C3C2OC4=C(C3=O)CC(OC=5C4=CC(O)=C(O)C5)=C(C)C)CC=C(C)C)(C)C
Compound: Cycloheterophyllin
SMILES: O1C(C=CC=2C1=C(C=3OC4=C(C(OC=5C4=CC(O)=C(O)C5)C=C(C)C)C(=O)C3C2O)CC=C(C)C)(C)C
Compound: Artonin A
SMILES: O1C(C2C=3C1=C(O)C=C(O)C3C=4OC5=C(C(=O)C4C2)C(O)=C6C(OC(C=C6)(C)C)=C5CC=C(C)C)(C)C
Compound: Artonin B
SMILES: O1C2=C(CC(C3=C2C(O)=CC(O)=C3O)C(C)=C)C(=O)C4=C1C(=C5OC(C=CC5=C4O)(C)C)CC=C(C)C
Compound: Artonin F
SMILES: O1C(C2C=3C1=C(O)C=C(O)C3C=4OC=5C(C(=O)C4C2)=C(O)C(=C6OC(C=CC56)(C)C)CC=C(C)C)(C)C
Compound: Gibberellin A32
SMILES: O1C23C4C5(C(C2C(C(O)C=C3)(C1=O)C)C(O)=O)CC(O)(C(O)C4)C(C5O)=C
Compound: 2-(3,4-Dihydroxyphenylethyl)-6-epi-elenaiate
SMILES: O1C(C(C(CC(OCCC2=CC(O)=C(O)C=C2)=O)C(=C1)C(OC)=O)C=O)C
Compound: trans-hexadec-2-enal
SMILES: [H]C(=O)\C=C\CCCCCCCCCCCCC
Compound: 22-Deoxocucurbitacin D
SMILES: OC1C(C2(C(C3C(C4C(=CC3)C(C(=O)C(O)C4)(C)C)(C(=O)C2)C)(C1)C)C)C(O)(C/C=C/C(O)(C)C)C
Compound: Gibberellin A52
SMILES: O1CC23C4C5(C(C2C(C(O)C(O)C3)(C1=O)C)C(O)=O)CC(CC4O)C(C5)=C
Compound: 15-Hydroxyleptocarpin
SMILES: O1C2(C1CC(O)C(=CC3OC(=O)C(C3C(OC(=O)/C(/C)=C\C)C2)=C)CO)C
Compound: Gibberellin A66
SMILES: OC1C23C(C4(C(C2C(O)=O)C(CCC4)(C)C(O)=O)C(O)=O)CCC(C3)C1=C
Compound: Gibberellin A125
SMILES: O[C@]12C[C@]3([C@]([C@]4([C@]([C@@H]3C(O)=O)([C@](CCC4)(C)C(O)=O)[H])C=O)(C[C@@H]1O)[H])CC2=C
Compound: (1E,4Z,6a,8b,10a)-8-(2-Methylbutanoyloxy)-10,15-dihydroxy-3-oxo-1,4,11(13)-germacratrien-12,6-olide
SMILES: O(C1C2C(OC(=O)C2=C)C=C(C(=O)C=CC(O)(C1)C)CO)C(=O)C(CC)C
Compound: Gibberellin A99
SMILES: OC12CC3(C(C4(C(C3C(O)=O)C(CC(O)C4)(C)C(O)=O)C=O)CC1)CC2=C
Compound: Gibberellin A102
SMILES: OC1C23C(C4(C(C2C(O)=O)C(CCC4)(C)C(O)=O)C=O)CCC(O)(C3)C1=C
Compound: Isohumulinone A
SMILES: OC12C(C(C(C1)=C(C)C)(C)C)CC3(O)C2(O)C(=O)C(=C3O)C(=O)CC(C)C
Compound: Humulinone
SMILES: OC1(C(O)(C(=O)C(=C1O)C(=O)CC(C)C)C(=O)CC=C(C)C)CC=C(C)C
Compound: CoA-glutathione
SMILES: CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O
Compound: 4-beta-Laminaribiosylglucose
SMILES: O([C@H]1[C@@H](O)[C@H](O[C@@H](O[C@@H]([C@H](O)[C@@H](O)C=O)[C@H](O)CO)[C@@H]1O)CO)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO
Compound: Eremopetasitenin C1
SMILES: O(C1C2(C(CC3(OC(=O)C(=C13)C)OC)CCC(O)C2C)C)C(=O)/C(/C)=C/C
Compound: Eremopetasitenin D1
SMILES: O(C1C2(C(CC3(OC(=O)C(=C13)C)OC)CCC(O)C2C)C)C(=O)/C(/C)=C\C
Compound: 11-Dihydro-12-norneoquassin
SMILES: O1C2C3(C(C4(C(C2)C(C=C(OC)C4=O)C)C)C(O)C(=O)C(C3CC1O)C)C
Compound: Sugetriol triacetate
SMILES: O([C@H]1[C@@]2(C([C@@]3([C@@H]([C@@H](OC(=O)C)C2)C)C1=C([C@@H](OC(=O)C)C3)C)(C)C)[H])C(=O)C
Compound: Neokestose
SMILES: O(C1(OC(C(O)C1O)CO)CO)C2OC(C(O)C(O)C2O)COC3(OC(C(O)C3O)CO)CO
Compound: 6-beta-hydrocortisol
SMILES: O[C@]1([C@@]2(C(C3C([C@@]4(C([C@H](O)C3)=CC(=O)CC4)C)C(O)C2)CC1)C)C(=O)CO
Compound: 6-O-Glucosylmaltose
SMILES: O(C1C(OC(O)C(O)C1O)COC2OC(C(O)C(O)C2O)CO)C3OC(C(O)C(O)C3O)CO
Compound: MG(0:0/20:4(8Z,11Z,14Z,17Z)/0:0)
SMILES: O(C(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)C(CO)CO
Compound: 1-Acetoxy-2-hydroxy-5,12,15-heneicosatrien-4-one
SMILES: O[C@H](CC(=O)\C=C\CCCCC/C=C\C/C=C\CCCCC)COC(=O)C
Compound: L-gulono-1,4-lactone
SMILES: [H][C@@]1(OC(=O)[C@@H](O)[C@H]1O)[C@@H](O)CO
Compound: Fagopyritol B2
SMILES: O(C1[C@@H](O)[C@H](O)C(O)[C@@H](O)[C@@H]1O)[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO[C@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO
Compound: 3-beta-Gentiobiosylglucose
SMILES: O(C1C(O)C(OC(O)C1O)CO)C2OC(C(O)C(O)C2O)COC3OC(C(O)C(O)C3O)CO
Compound: 2-(Arabinosylamino)-3-(glucosylamino)propanenitrile
SMILES: O1C(NCC(NC2OCC(O)C(O)C2O)C#N)C(O)C(O)C(O)C1CO
Compound: 3-beta-Cellobiosylglucose
SMILES: O1C(C(OC2OC(C(O)C(O)C2O)CO)C(O)C(O)C1OC3C(O)C(OC(O)C3O)CO)CO
Compound: Fagopyritol A2
SMILES: O(C1[C@@H](O)[C@@H](O)C(O)[C@H](O)[C@H]1O)[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO[C@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO
Compound: 8-Oxodiacetoxyscirpenol
SMILES: O1[C@]2([C@@]3([C@]4([C@](O[C@@]2([C@@H](O)[C@H]3OC(=O)C)[H])(C=C(C(=O)C4)C)[H])COC(=O)C)C)C1
Compound: Sophorotriose
SMILES: O(C1C(OC2C(O)C(O)C(OC2O)CO)OC(C(O)C1O)CO)C3OC(C(O)C(O)C3O)CO
Compound: Nephritogenoside
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O)COC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO
Compound: Methyl helianthenoate A glucoside
SMILES: O1C(C(O)C(O)C(O)C1OC(C=C)C#CC#CC/C=C\CC(OC)=O)CO
Compound: Deacetylisovaltrate
SMILES: O1C2(C3C(=CC2O)C(=COC3OC(=O)CC(C)C)COC(=O)CC(C)C)C1
Compound: L-homocysteine
SMILES: N[C@@H](CCS)C(O)=O
Compound: 6b-Angeloyl-3b,8b,9b-trihydroxy-7(11)-eremophilen-12,8-olide
SMILES: O(C1C2(C(C(O)C3(OC(=O)C(=C13)C)O)CCC(O)C2C)C)C(=O)/C(/C)=C/C
Compound: 8-Hydroxyluteolin 8-sulfate
SMILES: S(OC=1C=2OC(C3=CC(O)=C(O)C=C3)=CC(=O)C2C(O)=CC1O)(O)(=O)=O
Compound: Olsalazine-O-sulfate
SMILES: S(OC1=C(C=C(/N=N/C2=CC(=C(O)C=C2)C(O)=O)C=C1)C(O)=O)(O)(=O)=O
Compound: 7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside
SMILES: O1C(C(O)C(O)C(O)C1OC=2C=C3OC(=CC(=O)C3=C(C2)C(O)=O)C)CO
Compound: (5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide
SMILES: OC12C(C(CC1)C(O)(C3OC(=O)C(=C(C3)C)CO)C)(CCC4C2CC(O)C5(O)C4(C(=O)CCC5)C)C
Compound: Artonin K
SMILES: O1C(C2C=3C1=C(O)C=C(O)C3C=4OC=5C(C(=O)C4C2)=C(O)C=C(OC)C5)(C)C
Compound: 4,8-Diacetyl-T2-tetrol
SMILES: O1C2(C3(C4(C(OC2C(O)C3OC(=O)C)C=C(C(OC(=O)C)C4)C)CO)C)C1
Compound: CGP71422
SMILES: [O-][N+]1(CCN(CC1)CC2=CC=C(C=C2)C(=O)NC3=CC(NC=4N=C(C=5C=CC=NC5)C=CN4)=C(C=C3)C)C
Compound: CGP72383
SMILES: O=C(NC1=CC(NC=2N=C(C=3C=CCONC3)C=CN2)=C(C=C1)C)C4=CC=C(CN5CCN(CC5)C)C=C4
Compound: Cyclocalopin B
SMILES: O1[C@@](O)([C@@]2([C@@]3([C@]1(C(OC[C@H]3C)=O)[H])[H])[C@H](OC(=O)C)[C@@H](OC(=O)C)C(=CC2)C)C
Compound: 3-chloro-cis,cis-muconate(2-)
SMILES: [O-]C(=O)\C=C/C(Cl)=C\C([O-])=O
Compound: Ganodermic acid TQ
SMILES: O(C1C2(C(C(C1)C(CC/C=C(\C)/C(O)=O)C)(CC=C3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C)C(=O)C
Compound: (E,E,E)-Sylvatine
SMILES: O1C2=C(OC1)C=CC(=C2)/C=C\C=C\C(=O)NCCCC\C=C\CCCC(C)C
Compound: Oxyisocyclointegrin
SMILES: O1C(C(O)(C)C)CC2=C(OC=3C(C2=O)=C(O)C=C(OC)C3)C4=C1C=C(O)C=C4
Compound: Dulxanthone F
SMILES: O1C(C=CC2=C1C=C3OC4=C(C(=O)C3=C2O)C(OC)=CC(OC)=C4OC)(C)C
Compound: Isolicopyranocoumarin
SMILES: O1C(C(O)CC2=C1C=C3OC(=O)C(=CC3=C2OC)C4=C(O)C=C(O)C=C4)(C)C
Compound: Licofuranocoumarin
SMILES: O1C(C(O)(C)C)CC2=C1C=C3OC(=O)C(=CC3=C2OC)C4=C(O)C=C(O)C=C4
Compound: Licopyranocoumarin
SMILES: O1C(CCC2=C1C=C3OC(=O)C(=CC3=C2OC)C4=C(O)C=C(O)C=C4)(CO)C
Compound: 5-Methoxyhinokinin
SMILES: O1CC(C(CC2=CC=3OCOC3C(OC)=C2)C1=O)CC4=CC=5OCOC5C=C4
Compound: 16-Acetylpriverogenin A
SMILES: O(C1CC2(C3(C(C4(C(CC3)C(C(O)CC4)(C)C)C)CC=C2C5C1(C(O)CC(C5)(C)C)C=O)C)C)C(=O)C
Compound: Piperenol B
SMILES: OC1(C(O)C(O)C(OC(=O)C2=CC=CC=C2)C=C1)COC(=O)C3=CC=CC=C3
Compound: Oleanderolide 3-acetate
SMILES: O1C23C(C4(C(C5(C(CC4)C(C(OC(=O)C)CC5)(C)C)C)CC2O)C)(CCC6(C3CC(CC6)(C)C)C1=O)C
Compound: gemcitabine
SMILES: Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1
Compound: Piperenol A
SMILES: O(C1C(O)C(O)C=C(C1O)COC(=O)C2=CC=CC=C2)C(=O)C3=CC=CC=C3
Compound: Tsugaric acid C
SMILES: O([C@H]1C([C@]2([C@@](C3=C([C@]4([C@@]([C@](CC4)([C@@H](CC[C@@H](O)C(C)=C)C(O)=O)[H])(CC3)C)C)CC2)(CC1)C)[H])(C)C)C(=O)C
Compound: Calebin A
SMILES: O(C=1C=C(C=CC1O)/C=C/C(=O)COC(=O)\C=C\C2=CC(OC)=C(O)C=C2)C
Compound: 3'-O-Methylgancaonin P
SMILES: O1C2=C(C(O)=C(CC=C(C)C)C(O)=C2)C(=O)C(O)=C1C3=CC(OC)=C(O)C=C3
Compound: 3-O-Methyluralenol
SMILES: O1C(C2=CC(CC=C(C)C)=C(O)C(O)=C2)=C(OC)C(=O)C=3C1=CC(O)=CC3O
Compound: Uralene
SMILES: O1C(C=2C(CC=C(C)C)=CC(O)=C(O)C2)=C(OC)C(=O)C3=C1C=CC(O)=C3O
Compound: O-Ethylcubebin
SMILES: O1C(OCC)C(C(C1)CC2=CC=3OCOC3C=C2)CC4=CC=5OCOC5C=C4
Compound: Kanzonol N
SMILES: O1CC(CC=2C1=C(C(O)=CC2OC)C=O)C3=C(O)C(=C(O)C=C3)CC=C(C)C
Compound: Cavipetin E isomer 1
SMILES: O(C\C(=C\CC/C(=C/CC/C(=C/CC/C(/C)=C/COC(=O)/C(/C)=C/C(O)=O)/C)/C)\C)C(=O)/C=C/C(O)=O
Compound: Cavipetin E isomer 2
SMILES: O(C\C(=C\CC/C(=C/CC/C(=C/CC/C(/C)=C/COC(=O)/C=C/C(O)=O)/C)/C)\C)C(=O)/C(/C)=C/C(O)=O
Compound: Tetrahydropersin
SMILES: O=C(CCCCCCCCCCCCCCCCC)CC(O)COC(=O)C
Compound: 4beta-(2-Aminoethylthio)epicatechin 3-gallate
SMILES: S([C@@H]1[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H](OC=3C1=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)CCN
Compound: 8-8'-Dehydrodiferulic acid
SMILES: O(C=1C=C(\C=C(\C(=C/C2=CC(OC)=C(O)C=C2)\C(O)=O)/C(O)=O)C=CC1O)C
Compound: 3-[3-Carboxy-2,3-dihydro-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-5-benzofuranyl]-2-propenoic acid
SMILES: O1C(C(C2=C1C(OC)=CC(=C2)/C=C\C(O)=O)C(O)=O)C3=CC(OC)=C(O)C=C3
Compound: 6''-Malonylcosmosiin
SMILES: O1C(C(O)C(O)C(O)C1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC=C(O)C=C4)COC(=O)CC(O)=O
Compound: Edultin
SMILES: O1[C@](C(OC(=O)C)(C)C)([C@H](OC(=O)/C(/C)=C\C)C2=C1C=CC3=C2OC(=O)C=C3)[H]
Compound: (R)-Heraclenol 2'-(3-methyl-2-butenoate)
SMILES: O(C(C(O)(C)C)COC=1C=2OC=CC2C=C3C1OC(=O)C=C3)C(=O)C=C(C)C
Compound: Lupiwighteone hydrate 7-glucoside
SMILES: O1C(C(O)C(O)C(O)C1OC2=C(CCC(O)(C)C)C=3OC=C(C(=O)C3C(O)=C2)C4=CC=C(O)C=C4)CO
Compound: N(5)-methyl-L-glutamine
SMILES: CNC(=O)CC[C@H](N)C(O)=O
Compound: 7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione
SMILES: OC(CC(=O)CC(=O)/C=C\C1=CC(OC)=C(O)C=C1)C2=CC(OC)=C(O)C=C2
Compound: Corchoroside B
SMILES: O[C@@]12[C@@]([C@H](CC1)C=3COC(=O)C3)(CC[C@]4([C@]2(CC=C5[C@@]4(CC[C@H](O[C@@H]6O[C@H]([C@H](O)[C@@H](O)[C@H]6O)C)C5)C)[H])[H])C
Compound: Isogingerenone B
SMILES: O(C1=CC(CCC(=O)\C=C\CCC2=CC(OC)=C(O)C=C2)=CC(OC)=C1O)C
Compound: Dihydroxycitracridone I
SMILES: O1C(C(O)C(O)C2=C1C=C(O)C3=C2N(C4=C(C3=O)C=CC(O)=C4OC)C)(C)C
Compound: Purothionin AII
SMILES: O([C@@H]1[C@@H](CCCC)C(O[C@@H]([C@H](NC(=O)C2=C(O)C(NC=O)=CC=C2)C(O[C@H]1C)=O)C)=O)C(=O)CC(C)C
Compound: trans-Resveratrol 3,5-disulfate
SMILES: S(OC1=CC(=CC(OS(O)(=O)=O)=C1)/C=C/C2=CC=C(O)C=C2)(O)(=O)=O
Compound: 24,25-Diacetylvulgaroside
SMILES: OC1(C(C2(C(C3(C(C(CCC3)(C)C)CC2)C)CC1)C)CC(O)C=4C(OC(=O)C4)OC(=O)C)COC(=O)C
Compound: 5-Hydroxy-3,3',4',7,8-pentamethoxyflavone
SMILES: O1C2=C(C(=O)C(OC)=C1C3=CC(OC)=C(OC)C=C3)C(O)=CC(OC)=C2OC
Compound: 3'-Hydroxy-4',5,6,7,8-pentamethoxyflavone
SMILES: O1C2=C(C(OC)=C(OC)C(OC)=C2OC)C(=O)C=C1C3=CC(O)=C(OC)C=C3
Compound: 4'-Hydroxy-3',5,6,7,8-pentamethoxyflavone
SMILES: O1C2=C(C(OC)=C(OC)C(OC)=C2OC)C(=O)C=C1C3=CC(OC)=C(O)C=C3
Compound: Artemetin
SMILES: O1C=2C(C(=O)C(OC)=C1C3=CC(OC)=C(OC)C=C3)=C(O)C(OC)=C(OC)C2
Compound: 5-Hydroxyauranetin
SMILES: O1C=2C(=C(O)C(OC)=C(OC)C2OC)C(=O)C(OC)=C1C3=CC=C(OC)C=C3
Compound: 2,4,6-Phenanthrenetriol 2-O-b-D-glucoside
SMILES: O1C(C(O)C(O)C(O)C1OC=2C=C3C(C4=C(C=C3)C=CC(O)=C4)=C(O)C2)CO
Compound: Demethylnobiletin
SMILES: O1C=2C(=C(O)C(OC)=C(OC)C2OC)C(=O)C=C1C3=CC(OC)=C(OC)C=C3
Compound: 7-Hydroxy-3',4',5,6,8-pentamethoxyflavone
SMILES: O1C2=C(C(OC)=C(OC)C(O)=C2OC)C(=O)C=C1C3=CC(OC)=C(OC)C=C3
Compound: 8-Hydroxy-4'-methoxypinoresinol
SMILES: O1C(C2(O)C(C(OC2)C3=CC(OC)=C(OC)C=C3)C1)C4=CC(OC)=C(O)C=C4
Compound: 8-Epidiosbulbin E acetate
SMILES: O1[C@@]2(C[C@]3([C@]4([C@](C[C@H](OC(=O)C)[C@@]3([C@@](C2)(C1=O)[H])[H])(C(O[C@@H](C4)C=5C=COC5)=O)[H])C)[H])[H]
Compound: (R)-Heraclenol 2'-(3-methylbutanoate)
SMILES: O(C(C(O)(C)C)COC=1C=2OC=CC2C=C3C1OC(=O)C=C3)C(=O)CC(C)C
Compound: Edulisin III
SMILES: O1C(C(OC(=O)C(CC)C)C2=C1C=CC3=C2OC(=O)C=C3)C(OC(=O)C)(C)C
Compound: (24E)-3alpha-Acetoxy-15alpha-hydroxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid
SMILES: OC1C2(C(C(C1)C(CC(=O)/C=C(/C)\C(O)=O)C)(CC=C3C4(C(C(C(OC(=O)C)CC4)(C)C)CC=C23)C)C)C
Compound: hydroquinone
SMILES: Oc1ccc(O)cc1
Compound: Cyclomammein
SMILES: O1C(CC=2C1=C3C(OC(=O)C=C3CCC)=C(C2O)C(=O)CC(C)C)C(O)(C)C
Compound: (24E)-15alpha-Acetoxy-3alpha-hydroxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid
SMILES: O(C1C2(C(C(C1)C(CC(=O)/C=C(/C)\C(O)=O)C)(CC=C3C4(C(C(C(O)CC4)(C)C)CC=C23)C)C)C)C(=O)C
Compound: Furomammea G
SMILES: O1C(CC=2C1=C(C(O)=C3C2OC(=O)C=C3CCC)C(=O)CC(C)C)C(O)(C)C
Compound: Cycloneomammein
SMILES: O1C(CC=2C1=C3C(OC(=O)C=C3CCC)=C(C2O)C(=O)C(CC)C)C(O)(C)C
Compound: MAB 4
SMILES: O1C(CC=2C1=C(C(O)=C3C2OC(=O)C=C3CCC)C(=O)C(CC)C)C(O)(C)C
Compound: 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4-dimethoxyphenyl)-1-propanol
SMILES: O(C(C(O)C1=CC(OC)=C(OC)C=C1)C)C2=C(OC)C=C(C=C2OC)CC=C
Compound: Fragransin D1
SMILES: O1C(C(C(C1C2=CC(OC)=C(O)C=C2)C)C)C3=CC(OC)=C(OC)C(OC)=C3
Compound: Fragransin D3
SMILES: O1C(C(C(C1C2=CC(OC)=C(OC)C=C2)C)C)C3=CC(OC)=C(O)C(OC)=C3
Compound: Pyranomammea C
SMILES: O1C(C(O)CC=2C1=C(C=3OC(=O)C=C(C3C2O)CCC)C(=O)CC(C)C)(C)C
Compound: Ganoderenic acid E
SMILES: O[C@H]1[C@]2([C@](C3=C([C@@]4(C(C[C@@H]3O)C(C(=O)CC4)(C)C)C)C1=O)(C(=O)CC2/C(/C)=C/C(=O)C[C@H](C)C(O)=O)C)C
Compound: Pyranomammea B
SMILES: O1C(C(O)CC=2C1=C(C=3OC(=O)C=C(C3C2O)CCC)C(=O)C(CC)C)(C)C
Compound: 20-Hydroxy-3,7,11,15,23-pentaoxolanost-8-en-26-oic acid
SMILES: OC(C1C2(C(C3=C(C4(C(C(C(=O)CC4)(C)C)CC3=O)C)C(=O)C2)(C(=O)C1)C)C)(CC(=O)CC(C)C(O)=O)C
Compound: Artenolide
SMILES: O1[C@]2([C@](C3(C4CC(C3)(C5=C4[C@@](O)(CC[C@@]6([C@@]5(OC(=O)[C@H]6C)[H])[H])C)C)C1=O)(CCC(O)(C=7C2C(O)(C(O)C7)C)C)[H])[H]
Compound: ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside
SMILES: O1C(OC2OC(C(O)C(O)C2O)CO)C3C(C4C5(CC(C(O)(C5)CO)CC4)C=O)(CCCC3(C1=O)C)C
Compound: (Z)-Resveratrol 4'-glucoside
SMILES: O1C(C(O)C(O)C(O)C1OC2=CC=C(C=C2)/C=C\C3=CC(O)=CC(O)=C3)CO
Compound: Ganoderic acid V
SMILES: O(C1C2(C(C(C1)C(CC/C=C(/C)\C(O)=O)C)(CCC3=C2C(O)CC4C3(CCC(=O)C4(C)C)C)C)C)C(=O)C
Compound: (E)-2-Glucosyl-3,4',5-trihydroxystilbene
SMILES: O1C(C(O)C(O)C(O)C1CO)C2=C(C=C(O)C=C2O)/C=C/C3=CC=C(O)C=C3
Compound: Rosmic acid
SMILES: O1C2C3C(CCCC3(C)C)(C(=C(C2=O)/C=C(/C(C)C)\C(OC)=O)C(O)=O)C1=O
Compound: cyclic N-Acetylserotonin glucuronide
SMILES: O1C(OC2=CC=3C=4CCN(C4NC3C=C2)C(=O)C)C(O)C(O)C(O)C1C(O)=O
Compound: 1,1'-Bis(2-hydroxy-3-methylcarbazole)
SMILES: OC1=C(C=2C=3NC=4C(C3C=C(C2O)C)=CC=CC4)C=5NC=6C(C5C=C1C)=CC=CC6
Compound: inosine
SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(O)ncnc12
Compound: 20, 22-Dihydrodigoxigenin
SMILES: O[C@@]12[C@@]([C@](CC1)([C@]3(CC(OC3)=O)[H])[H])([C@H](O)C[C@]4(C2CC[C@]5([C@@]4(CC[C@H](O)C5)C)[H])[H])C
Compound: 2'-Oxoaloesol 7-glucoside
SMILES: O1C(C(O)C(O)C(O)C1OC=2C=C(C3=C(OC(=CC3=O)CC(=O)C)C2)C)CO
Compound: Gibberellin A43
SMILES: OC1C(C2C(C3C4(C2C(O)=O)CC(CC3)C(C4)=C)(CC1O)C(O)=O)(C)C(O)=O
Compound: Secoeremopetasitolide B
SMILES: O1C2C(C(C(CC2)C1OC)(C(OC(=O)/C(/C)=C\C)C3=C(C(OC3=O)O)C)C)C
Compound: beta-Bixin
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)=O)/C)\C)\C)C
Compound: 4',5-Dihydroxy-3,3'-dimethoxy-6,7-methylenedioxyflavone 4'-glucuronide
SMILES: O1C(C(O)C(O)C(O)C1OC2=C(OC)C=C(C=C2)C=3OC=4C(C(=O)C3OC)=C(O)C=5OCOC5C4)C(O)=O
Compound: 3,5-Dihydroxy-3',4'-dimethoxy-6,7-methylenedioxyflavone 3-glucuronide
SMILES: O1C(OC2=C(OC=3C(C2=O)=C(O)C=4OCOC4C3)C5=CC(OC)=C(OC)C=C5)C(O)C(O)C(O)C1C(O)=O
Compound: 2'-Hydroxygenistein 7-(6''-malonylglucoside)
SMILES: O1C(C(O)C(O)C(O)C1OC=2C=C3OC=C(C(=O)C3=C(O)C2)C4=C(O)C=C(O)C=C4)COC(=O)CC(O)=O
Compound: 3'-Methoxy-[6]-Gingerdiol 3,5-diacetate
SMILES: O(C(CC(OC(=O)C)CCC1=CC(OC)=C(OC)C=C1)CCCCC)C(=O)C
Compound: Pyrohyperforin
SMILES: O1C=2C3(CC(C(C(C3=O)(C(=O)C2C=CC1(C)C)C(=O)C(C)C)(CCC=C(C)C)C)CC=C(C)C)CC=C(C)C
Compound: 4-hydroxybenzaldehyde
SMILES: [H]C(=O)c1ccc(O)cc1
Compound: 4,5-Dihydroniveusin A
SMILES: O1[C@]2([C@@H](O)C[C@]1(O)C(C[C@]3(OC(=O)C([C@]3([C@H](OC(=O)/C(/C)=C\C)C2)[H])=C)[H])CO)C
Compound: Pteroside P
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OCCC=2C(=C3C(C[C@@H](C3=O)C)=CC2CO)C)CO
Compound: (10S,11R)-Pterosin C 4-glucoside
SMILES: O1C(C(O)C(O)C(O)C1OCCC2=C(C3=C(C(O)C(C3=O)C)C=C2C)C)CO
Compound: fluticasone 17beta-carboxylic acid
SMILES: FC12C(C3C(C(O)(C(C3)C)C(O)=O)(CC1O)C)CC(F)C=4C2(C)C=CC(=O)C4
Compound: 5'-Methoxycurcumin
SMILES: O(C1=CC(=CC(OC)=C1O)/C=C/C(=O)CC(=O)\C=C\C2=CC(OC)=C(O)C=C2)C
Compound: Methyl (3x,10R)-dihydroxy-11-dodecene-6,8-diynoate 10-glucoside
SMILES: O1C(C(O)C(O)C(O)C1OC(C=C)C#CC#CCCC(O)CC(OC)=O)CO
Compound: Eletriptan N-oxide
SMILES: S(=O)(=O)(CCC1=CC=2C(C[C@@H]3[N+]([O-])(CCC3)C)=CNC2C=C1)C4=CC=CC=C4
Compound: Asticolorin A
SMILES: O1[C@@]2(O)[C@]3([C@](CC(=C[C@]3(C4=C1C=C5OC=6C(C5=C4C)=C(O)C=C(C6)C)[H])C)(C7=C(OC=8C7=C(O)C=C(C8)C)[C@@H]2O)C)[H]
Compound: Diosbulbinoside F
SMILES: O1[C@@H](C[C@]2([C@]3(C([C@@H](C[C@H](O)C3)C(OC)=O)=C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)C[C@@]2(C1=O)[H])[H])C)C=5C=COC5
Compound: Citrusin A
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(OC)C=C(C(O)C(OC3=C(OC)C=C(C=C3)/C=C/CO)CO)C=C2)CO
Compound: phorbol 12,13-dibutanoate
SMILES: [H][C@@]12C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)[C@@H](OC(=O)CCC)[C@]1(OC(=O)CCC)[C@@]2([H])C1(C)C
Compound: Nevskin
SMILES: OC1(C(C2(C(C(C(O)CC2)(C)C)CC1)C)COC3=CC=4OC(=O)C=CC4C=C3)C
Compound: Lucidone B
SMILES: OC1C=2C3(C(C(CC3=O)C(=O)C)(CC(=O)C2C4(C(C(C(=O)CC4)(C)C)C1)C)C)C
Compound: Dukunolide C
SMILES: O1C23C(OC(=O)C12)(C4(O)C(O)(C(=O)C3(C)C)C(OC(=O)C)C=5C6=C4C(OC(C6(CCC5)C)C=7C=COC7)=O)C
Compound: 3,3',4',5,6,8-Hexamethoxyflavone
SMILES: O1C2=C(C(OC)=C(OC)C=C2OC)C(=O)C(OC)=C1C3=CC(OC)=C(OC)C=C3
Compound: 3,3',4',5,7,8-Hexamethoxyflavone
SMILES: O1C2=C(C(=O)C(OC)=C1C3=CC(OC)=C(OC)C=C3)C(OC)=CC(OC)=C2OC
Compound: Chrysaloin
SMILES: O1C(C2C3=C(C(=O)C4=C2C=CC=C4O)C(O)=CC(=C3)C)C(O)C(O)C(O)C1CO
Compound: Orientaloside
SMILES: O(C1C(O)C(OC(OC=2C3=C(C=CC2)C=C(C(=C3O)C(=O)C)C)C1O)CO)C4OC(C(O)C(O)C4O)CO
Compound: 6-Hydroxy-9,9-dimethyl-5-(3-methyl-1-oxobutyl)-1-propyl-3H,9H-[1,2]-dioxolo[3',4':4,5]furo[2,3-f][1]benzopyran-3-one
SMILES: O1C2C(OOC2(C)C)C3=C1C4=C(OC(=O)C=C4CCC)C(=C3O)C(=O)CC(C)C
Compound: D-Linalool 3-(6''-malonylglucoside)
SMILES: O1C(C(O)C(O)C(O)C1OC(CCC=C(C)C)(C)C=C)COC(=O)CC(O)=O
Compound: cis-Resveratrol 4'-O-glucuronide
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=C(C=C2)/C=C\C3=CC(O)=CC(O)=C3)C(O)=O