MonarchInit/C3PO huggingface dataset:
Compound: Monoacetoxyscirpenol
SMILES: O1C2(C3(C4(C(OC2C(O)C3O)C=C(CC4)C)COC(=O)C)C)C1
Compound: 3a,7a-Dihydroxycholanoic acid
SMILES: O[C@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC(O)=O)C)[H])(CC[C@@]2([C@@]4(C(C1)C[C@H](O)CC4)C)[H])C)[H])[H]
Compound: Avenanthramide L
SMILES: OC1=CC(=C(NC(=O)/C=C/C=C/C2=CC=C(O)C=C2)C=C1)C(O)=O
Compound: Nornantenine
SMILES: O(C=1C2=C3C(NCCC3=CC1OC)CC=4C2=CC=5OCOC5C4)C
Compound: Palaudine
SMILES: O(C=1C=C2C(=NC=CC2=CC1OC)CC3=CC(O)=C(OC)C=C3)C
Compound: Isodomesticine
SMILES: O(C=1C2=C3C(N(CCC3=CC1O)C)CC=4C2=CC=5OCOC5C4)C
Compound: L-gamma-glutamyl-L-cysteine
SMILES: N[C@@H](CCC(=O)N[C@@H](CS)C(O)=O)C(O)=O
Compound: Romucosine A
SMILES: O(C=1C2=C3[C@](N(CCC3=CC1O)C(OC)=O)(CC=4C2=CC=CC4)[H])C
Compound: 7b,12a-Dihydroxycholanoic acid
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](C[C@@H]3O)(CCCC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCC(O)=O)C)[H])[H])C
Compound: Junosine
SMILES: OC1=C2C(N(C3=C(C2=O)C=CC=C3O)C)=CC(O)=C1CC=C(C)C
Compound: 3b,12b-Dihydroxy-5b-cholanoic acid
SMILES: O[C@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](CC3)(C[C@@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCC(O)=O)C)[H])[H])C
Compound: (22E, 24x)-Ergosta-4,6,8,22-tetraen-3-one
SMILES: O=C1CCC2(C3=C(C4C(C(CC4)C(C)/C=C/C(C(C)C)C)(CC3)C)C=CC2=C1)C
Compound: 2-O-p-Coumaroyl-D-glucose
SMILES: O1C(C(O)C(O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C1O)CO
Compound: 6-O-p-Coumaroyl-D-glucose
SMILES: O1C(C(O)C(O)C(O)C1O)COC(=O)/C=C/C2=CC=C(O)C=C2
Compound: 1,5-Dihydroxy-3-methoxy-2-prenylxanthone
SMILES: O1C=2C(=C(O)C(CC=C(C)C)=C(OC)C2)C(=O)C3=C1C(O)=CC=C3
Compound: 1,7-Dihydroxy-3-methoxy-2-prenylxanthone
SMILES: O1C=2C(=C(O)C(CC=C(C)C)=C(OC)C2)C(=O)C3=C1C=CC(O)=C3
Compound: 1,6-Dihydroxy-3-methoxy-2-prenylxanthone
SMILES: O1C=2C(=C(O)C(CC=C(C)C)=C(OC)C2)C(=O)C3=C1C=C(O)C=C3
Compound: but-1-ene-1,2,4-tricarboxylic acid
SMILES: OC(=O)CC\C(=C\C(O)=O)C(O)=O
Compound: Moracin O
SMILES: O1C(C(O)(C)C)CC2=C1C=C3OC(=CC3=C2)C4=CC(O)=CC(O)=C4
Compound: Moracin P
SMILES: O1C(C(O)CC2=C1C=C3OC(=CC3=C2)C4=CC(O)=CC(O)=C4)(C)C
Compound: 6,8-Di-O-methylaverufin
SMILES: O1C2(OC3=C(C1CCC2)C(O)=C4C(=C3)C(=O)C5=C(C4=O)C(OC)=CC(OC)=C5)C
Compound: 1,5-Bis(4-hydroxy-3-methoxyphenyl)-1,4-pentadien-3-one
SMILES: O(C=1C=C(C=CC1O)/C=C\C(=O)/C=C\C2=CC(OC)=C(O)C=C2)C
Compound: omega-Hydroxymoracin N
SMILES: O1C=2C(=CC(C/C=C(/CO)\C)=C(O)C2)C=C1C3=CC(O)=CC(O)=C3
Compound: Artonin L
SMILES: O1C(C2C3=C1C(O)=CC(OC)=C3C=4OC=5C(C(=O)C4C2)=C(O)C=C(OC)C5)(C)C
Compound: 4-(4-Hydroxyphenyl)-2-butanone glucoside
SMILES: O1C(C(O)C(O)C(O)C1OC2=CC=C(CCC(=O)C)C=C2)CO
Compound: Citrusin C
SMILES: O1C(C(O)C(O)C(O)C1OC2=C(OC)C=C(C=C2)CC=C)CO
Compound: (+)-Galeon
SMILES: O1C2=C(OC)C=C(CCCCC(=O)CCC3=CC1=C(O)C=C3)C=C2
Compound: (S)-(E)-2'-(3,6-Dimethyl-2-heptenyl)-3',4',7-trihydroxyflavanone
SMILES: O1C(C2=C(C\C=C(\CCC(C)C)/C)C(O)=C(O)C=C2)CC(=O)C3=C1C=C(O)C=C3
Compound: 1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-3,5-heptanedione
SMILES: O=C(CCC1=CC(OC)=C(O)C=C1)CC(=O)CCC2=CC=CC=C2
Compound: (S)-(E)-8-(3,6-Dimethyl-2-heptenyl)-4',5,7-trihydroxyflavanone
SMILES: O1C(CC(=O)C=2C1=C(C/C=C(\CCC(C)C)/C)C(O)=CC2O)C3=CC=C(O)C=C3
Compound: 1,2-Dihydrodehydroguaiaretic acid
SMILES: O(C1C(O)C=CC(C=2C=3C(C=C(C2C)C)=CC(OC)=C(O)C3)=C1)C
Compound: 5,5-Diisopropyl-2,2'-dimethylbiphenyl-3,3',4,4'-tetrone
SMILES: O=C1C(C(C)C)=CC(C=2C=C(C(C)C)C(=O)C(=O)C2C)=C(C1=O)C
Compound: 2-Hydroxydesogestrel
SMILES: OC1([C@@]2(C([C@]3(C([C@@]4(C(CC3)=CCC(O)C4)[H])C(C2)=C)[H])CC1)CC)C#C
Compound: 3b-Hydroxydesogestrel
SMILES: O[C@@]1([C@@]2([C@]([C@]3([C@@]([C@@]4(C(CC3)=C[C@@H](O)CC4)[H])(C(C2)=C)[H])[H])(CC1)[H])CC)C#C
Compound: Laurotetanine
SMILES: O(C=1C2=C3[C@@](NCCC3=CC1OC)(CC=4C2=CC(OC)=C(O)C4)[H])C
Compound: Norisocorydine
SMILES: O(C=1C2=C3[C@@](NCCC3=CC1OC)(CC4=C2C(O)=C(OC)C=C4)[H])C
Compound: Coreximine
SMILES: O(C=1C=C2C([C@]3(N(CC2)CC=4C(C3)=CC(O)=C(OC)C4)[H])=CC1O)C
Compound: (R)-Norisocorydine
SMILES: O(C=1C2=C3[C@](NCCC3=CC1OC)(CC4=C2C(O)=C(OC)C=C4)[H])C
Compound: N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide
SMILES: O(C1=C(CNC(=O)C(=O)NCCC=2N=CC=CC2)C=CC(=C1)C)C
Compound: Galbanic acid
SMILES: O(C[C@@]1([C@H](C(CC[C@@H]1C)=C(C)C)CCC(O)=O)C)C2=CC=3OC(=O)C=CC3C=C2
Compound: Armillaribin
SMILES: O(C1C=2C(C3C(CC(C3)(C)C)CC2C=O)(C1)C)C(=O)C=4C(=CC(OC)=CC4O)C
Compound: Norcorydine
SMILES: OC=1C2=C3[C@@](NCCC3=CC1OC)(CC4=C2C(OC)=C(OC)C=C4)[H]
Compound: Mammea C/AB cyclo D
SMILES: O1C(C=CC=2C1=C(C(O)=C3C2OC(=O)C=C3CCCCC)C(=O)C(CC)C)(C)C
Compound: Asacoumarin A
SMILES: OC(C/C(=C/COC1=CC=2OC(=O)C=CC2C=C1)/C)\C=C(\C(O)CC=C(C)C)/C
Compound: 5-Hydroxy-8,8-dimethyl-6-(3-methyl-1-oxobutyl)-4-pentyl-2H,8H-benzo[1,2-b:3,4-b']dipyran-2-one
SMILES: O1C(C=CC=2C1=C(C(O)=C3C2OC(=O)C=C3CCCCC)C(=O)CC(C)C)(C)C
Compound: Kamolonol
SMILES: O[C@H]1[C@]2([C@]([C@@]([C@@H](C1)C)(COC3=CC=4OC(=O)C=CC4C=C3)C)(CCC(=O)[C@@H]2C)[H])C
Compound: 3-Hydroxy-4-isopropylbenzyl alcohol 3-glucoside
SMILES: O1C(C(O)C(O)C(O)C1OC2=C(C(C)C)C=CC(=C2)CO)CO
Compound: 7-hydroxygranisetron
SMILES: O=C(NC1C[C@]2(N([C@@](C1)(CCC2)[H])C)[H])C3=NN(C4=C3C=CC=C4O)C
Compound: N-methyl-L-alanine
SMILES: CN[C@@H](C)C(O)=O
Compound: (3beta,5alpha)-Ergosta-7,23-dien-3-ol
SMILES: OC1CC2C(C3C(C4C(C(CC4)C(C/C=C(/C(C)C)\C)C)(CC3)C)=CC2)(CC1)C
Compound: 3beta-Ergosta-5,23-dien-3-ol
SMILES: O[C@@H]1CC=2[C@@](C3C(C4[C@@]([C@](CC4)([C@@H](C/C=C(/C(C)C)\C)C)[H])(CC3)C)CC2)(CC1)C
Compound: 25-Dehydrofungisterol
SMILES: OC1CC2C(C3C(C4C(C(CC4)C(CCC(C)C(C)=C)C)(CC3)C)=CC2)(CC1)C
Compound: Avocadene 4-acetate
SMILES: O(C(CCCCCCCCCCCC=C)CC(O)CO)C(=O)C
Compound: (24S)-Ergost-4-en-3-one
SMILES: O=C1CC[C@@]2([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CC[C@@H](C(C)C)C)C)[H])(CC3)C)[H])(CCC2=C1)[H])[H])C
Compound: Adenosine 2',3'-cyclic phosphate
SMILES: P1(OC2C(O1)C(OC2N3C4=NC=NC(N)=C4N=C3)CO)(O)=O
Compound: Isoyatein
SMILES: O1C[C@@H]([C@@H](CC2=CC=3OCOC3C=C2)C1=O)CC4=CC(OC)=C(OC)C(OC)=C4
Compound: Inosine 2',3'-cyclic phosphate
SMILES: P1(O[C@@]2([C@](O1)([C@H](O[C@H]2N3C=4N=CNC(=O)C4N=C3)CO)[H])[H])(O)=O
Compound: Italipyrone
SMILES: O1C(CC=2C1=C(CC3=C(O)C(=C(OC3=O)CC)C)C(O)=C(C2O)C(=O)C)C(C)=C
Compound: Blighinone
SMILES: OC1(C2=C(C=3C(C1=O)=C(O)C(=CC3O)C(O)=O)C(=O)C=CC2=O)C
Compound: phenylthioacetohydroximic acid
SMILES: O\N=C(/S)Cc1ccccc1
Compound: Melleolide
SMILES: O[C@@]12[C@@]([C@@]3([C@@](CC(C3)(C)C)(C=C1C=O)[H])[H])(C[C@H]2OC(=O)C=4C(=CC(O)=CC4O)C)C
Compound: 2,3-Di-O-methylellagic acid
SMILES: O1C2=C3C=4C(C1=O)=CC(O)=C(O)C4OC(=O)C3=CC(OC)=C2OC
Compound: Armillaritin
SMILES: O[C@@]12[C@@]([C@@]3([C@@](O)(CC(C3)(C)C)C=C1C=O)[H])(C[C@H]2OC(=O)C=4C(=CC(O)=CC4O)C)C
Compound: 2,8-Di-O-methylellagic acid
SMILES: O1C2=C3C=4C(=CC(OC)=C(O)C4OC(=O)C3=CC(O)=C2OC)C1=O
Compound: 11'-Carboxy-gamma-tocotrienol
SMILES: O1[C@@](CCC=2C1=C(C(=C(O)C2)C)C)(CC/C=C(/CC/C=C(/CCC(O)=O)\C)\C)C
Compound: (R)-2-Feruloyl-1-(4-Hydroxyphenyl)-1,2-ethanediol
SMILES: O(CC(O)C1=CC=C(O)C=C1)C(=O)\C=C\C2=CC(OC)=C(O)C=C2
Compound: 7-Hydroxy-3-(3-hydroxy-4-methoxybenzyl)-5-methoxy-4-chromanone
SMILES: O1CC(CC2=CC(O)=C(OC)C=C2)C(=O)C3=C1C=C(O)C=C3OC
Compound: Melilotocarpan C
SMILES: O1C2C(C3=C1C(OC)=C(OC)C=C3)COC4=C2C=CC(OC)=C4O
Compound: 4-Hydroxy-2,3,9-trimethoxypterocarpan
SMILES: O1C2C(C3=C1C=C(OC)C=C3)COC=4C2=CC(OC)=C(OC)C4O
Compound: 5-Hydroxy-3-(4-hydroxybenzyl)-7,8-dimethoxy-4-chromanone
SMILES: O1CC(CC2=CC=C(O)C=C2)C(=O)C3=C1C(OC)=C(OC)C=C3O
Compound: (-)-quinic acid
SMILES: O[C@@H]1C[C@@](O)(C[C@@H](O)[C@H]1O)C(O)=O
Compound: Cerasinone
SMILES: O1C(CC(=O)C2=C1C=C(O)C=C2OC)C3=C(OC)C=C(OC)C=C3
Compound: Americanol A
SMILES: O1[C@@H]([C@H](OC2=C1C=CC(=C2)/C=C/CO)CO)C3=CC(O)=C(O)C=C3
Compound: Isoamericanol A
SMILES: O1[C@@H]([C@H](OC2=C1C=C(C=C2)/C=C/CO)CO)C3=CC(O)=C(O)C=C3
Compound: Gibberellin A105
SMILES: O1C23C45C6(C4C(C(C6)CC5)=C)C(C2C(CC(O)C3)(C1=O)C)C(O)=O
Compound: Citreoviridin C
SMILES: O1C(C(O)C(O)(C1C)C)(C)/C=C(\C)/C=C\C=C\C=C/C=2OC(=O)C(=C(OC)C2)C
Compound: Gibberellin A108
SMILES: O1C23C45C6(C4C(C(C6)CC5O)=C)C(C2C(CCC3)(C1=O)C)C(O)=O
Compound: Fragransol B
SMILES: O1C(C(C2=C1C(OC)=CC(=C2)CCO)C)C3=CC(OC)=C(O)C=C3
Compound: Armillyl orsellinate
SMILES: O(C1C=2C(C3C(CC(C3)(C)C)C(O)C2CO)(C1)C)C(=O)C=4C(=CC(O)=CC4O)C
Compound: Gibberellin A62
SMILES: O1C23C4C5(C(C2C(C1=O)(C=CC3O)C)C(O)=O)CC(CC4)C(C5)=C
Compound: Virolongin B
SMILES: O(C(CC1=CC(OC)=C(OC)C(OC)=C1)C)C2=C(OC)C=C(C=C2OC)CC=C
Compound: Hericenone A
SMILES: O1CC=2C(=CC(OC)=C(C2O)C/C=C(/CC(=O)C=C(C)C)\C)C1=O
Compound: Gibberellin A121
SMILES: O1[C@]23[C@]4([C@@]5([C@H]([C@@]2([C@@](CC=C3)(C1=O)C)[H])C(O)=O)C[C@@]([C@@H](O)C4)(C(C5)=C)[H])[H]
Compound: Gibberellin A88
SMILES: O1C23C(C(C45C2=CCC(C4)C(C5)=C)C(O)=O)C(C(O)CC3)(C1=O)C
Compound: Gibberellin A95
SMILES: O1C23C4C5(C(C2C(CC=C3)(C1=O)C)C(O)=O)CC(O)(CC4)C(C5)=C
Compound: Epijasminoside A
SMILES: O(CC1C(CC(=O)C=C1C)(C)C)C2OC(C(O)C(O)C2O)CO
Compound: (1R,4R,5S)-5-Hydroxyfenchone glucoside
SMILES: O(C1C2C(C(=O)C(C2)(C1)C)(C)C)C3OC(C(O)C(O)C3O)CO
Compound: (1R,4S,6R)-6-Hydroxyfenchone glucoside
SMILES: O(C1C2(CC(C(C2=O)(C)C)C1)C)C3OC(C(O)C(O)C3O)CO
Compound: (3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside
SMILES: O1C2(C1CC(=CC2OC3OC(C(O)C(O)C3O)CO)C)C(C)C
Compound: (4S,6R)-p-Mentha-1,8-diene-6,7-diol 7-glucoside
SMILES: O1C(C(O)C(O)C(O)C1OCC=2C(O)CC(CC2)C(C)=C)CO
Compound: Arginyl-Arginine
SMILES: O=C(NC(CCCN=C(N)N)C(O)=O)C(N)CCCN=C(N)N
Compound: Dihydroclusin
SMILES: OCC(C(CC1=CC(OC)=C(OC)C(OC)=C1)CO)CC2=CC=3OCOC3C=C2
Compound: Furomammea D
SMILES: O1C(CC=2C1=C3C(OC(=O)C=C3CCC)=C(C2O)C(=O)CC(C)C)C(OO)(C)C
Compound: Fragransin B2
SMILES: O1C(C(C(C1C2=CC(OC)=C(O)C(OC)=C2)C)C)C3=CC(OC)=C(O)C(OC)=C3
Compound: 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3-hydroxy-4,5-dimethoxyphenyl)-1-propanol
SMILES: O(C(C(O)C1=CC(OC)=C(O)C(OC)=C1)C)C2=C(OC)C=C(C=C2OC)CC=C
Compound: 4',5,6,7,8-Pentahydroxy-3'-methoxyflavone
SMILES: O1C=2C(C(=O)C=C1C3=CC(OC)=C(O)C=C3)=C(O)C(O)=C(O)C2O
Compound: 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(4-hydroxy-3,5-dimethoxyphenyl)-1-propanol
SMILES: O(C(C(O)C=1C=C(OC)C(OC)=C(O)C1)C)C2=C(OC)C=C(C=C2OC)CC=C
Compound: 3,4',5-Trihydroxy-3',7-dimethoxyflavanone
SMILES: O1C(C(O)C(=O)C=2C1=CC(OC)=CC2O)C3=CC(OC)=C(O)C=C3
Compound: Myristicanol B
SMILES: O(C(C(O)C1=CC(OC)=C(OC)C=C1)C)C2=C(OC)C=C(C=C2OC)/C=C\CO
Compound: 3,3',5-Trihydroxy-4',7-dimethoxyflavanone
SMILES: O1C(C(O)C(=O)C=2C1=CC(OC)=CC2O)C3=CC(O)=C(OC)C=C3
Compound: 3,5,7-Trihydroxy-4',6-dimethoxyflavanone
SMILES: O1C(C(O)C(=O)C2=C1C=C(O)C(OC)=C2O)C3=CC=C(OC)C=C3
Compound: 2',3,5-Trihydroxy-5',7-dimethoxyflavanone
SMILES: O1C(C(O)C(=O)C=2C1=CC(OC)=CC2O)C3=C(O)C=CC(OC)=C3
Compound: 1alpha-O-Methylquassin
SMILES: O1C2C3(C(C4(C(C2)C(C=C(OC)C4OC)C)C)C(=O)C(OC)=C(C3CC1=O)C)C
Compound: 16-Methyl-epi-nigakihemiacetal B
SMILES: O1C2C3(C(C4(C(C2)C(C=C(OC)C4=O)C)C)C(=O)C(OC)=C(C3CC1OC)C)C
Compound: 3,3'-Dihydroxy-4',5,7-trimethoxyflavan
SMILES: O1C(C(O)CC2=C1C=C(OC)C=C2OC)C3=CC(O)=C(OC)C=C3
Compound: Lucidone C
SMILES: OC1C2(C(C(C1)C(=O)C)(CC(=O)C=3C4(C(C(C(O)CC4)(C)C)CC(O)C23)C)C)C
Compound: Mytilin A
SMILES: OC1(CC(NC(CO)C(O)=O)=C(OC)\C(=N\CC(O)=O)\C1)CO
Compound: 5'-Hydroxy-3'-methoxysativan
SMILES: O1CC(CC2=C1C=C(O)C=C2)C=3C(OC)=C(OC)C(OC)=C(O)C3
Compound: Tryptophyl-Glutamine
SMILES: O=C(NC(CCC(=O)N)C(O)=O)C(N)CC=1C=2C(NC1)=CC=CC2
Compound: Tryptophyl-Gamma-glutamate
SMILES: O=C(NC(=O)CCC(N)C(O)=O)C(N)CC=1C=2C(NC1)=CC=CC2
Compound: Rubraflavone A
SMILES: O1C(=C(C\C=C(\CCC=C(C)C)/C)C(=O)C2=C1C=C(O)C=C2)C3=C(O)C=C(O)C=C3
Compound: testolic acid
SMILES: [H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@](C)(O)[C@@]2([H])CCC(O)=O
Compound: Gibberellin A70
SMILES: O1C23C4C5(C(C2C(CCC3)(C1=O)C)C(O)=O)CC(C(O)C4)C(C5)=C
Compound: Mammea A/AB
SMILES: O1C2=C(C(O)=C(C(=O)C(CC)C)C(O)=C2CC=C(C)C)C(C3=CC=CC=C3)=CC1=O
Compound: Mammea A/BB
SMILES: O1C=2C(C(=O)C(CC)C)=C(O)C(=C(O)C2C(C3=CC=CC=C3)=CC1=O)CC=C(C)C
Compound: Kanzonol Z
SMILES: O1[C@@H]([C@@H](O)C(=O)C2=C1C3=C(OC(C=C3)(C)C)C=C2)C4=CC(=C(O)C=C4)CC=C(C)C
Compound: Xanthotoxol arabinoside
SMILES: O1C(OC=2C=3OC=CC3C=C4C2OC(=O)C=C4)C(O)C(O)C(O)C1
Compound: Honyucitrin
SMILES: O1C(C2=CC(=C(O)C(=C2)CC=C(C)C)CC=C(C)C)=CC(=O)C=3C1=CC(O)=CC3O
Compound: Hovenitin I
SMILES: O1C(C(O)C(=O)C=2C1=CC(O)=CC2O)C=3C=C(OC)C(O)=C(O)C3
Compound: Licocoumarin A
SMILES: O1C2=C(C=C(C3=C(O)C(CC=C(C)C)=C(O)C=C3)C1=O)C=CC(O)=C2CC=C(C)C
Compound: Xanthohumol E
SMILES: O1C(C=CC=2C1=C(C(O)=C(C2O)CC=C(C)C)C(=O)/C=C/C3=CC=C(O)C=C3)(C)C
Compound: (S)-Cajaflavanone
SMILES: O1C(C=CC=2C=3OC(CC(=O)C3C(O)=C(C12)CC=C(C)C)C4=CC=C(O)C=C4)(C)C
Compound: Gancaonin Q
SMILES: O1C2=C(C(O)=C(CC=C(C)C)C(O)=C2)C(=O)C=C1C3=CC(CC=C(C)C)=C(O)C=C3
Compound: Albanin D
SMILES: O1C2=C(C(O)=C(C\C=C(\CCC=C(C)C)/C)C(O)=C2)C(=O)C=C1C3=CC=C(O)C=C3
Compound: Lipoyllysine
SMILES: S1SCCC1CCCCC(=O)NCCCC[C@@H](N)C(O)=O
Compound: 3'-N'-Acetylfusarochromanone
SMILES: O1C(CC(=O)C2=C1C=CC(=C2N)C(=O)CC(NC(=O)C)CO)(C)C
Compound: Annoglabasin C
SMILES: O([C@]1([C@]2(C[C@]3([C@]([C@]4([C@](CC3)([C@](CCC4)(C)C(O)=O)[H])C)(CC2)[H])C1)[H])C(OC)=O)C(=O)C
Compound: 3-Caffeoyl-1,5-quinolactone
SMILES: O1[C@@]2(C[C@@](O)(C[C@@H](OC(=O)/C=C/C3=CC(O)=C(O)C=C3)[C@H]2O)C1=O)[H]
Compound: Anhydrocinnzeylanine
SMILES: O1C23C(O)(C(C4(O)C2(O)C(=C(C4)C(C)C)C)(CC1=O)C)CCC(C3OC(=O)C)C
Compound: 4-Caffeoyl-1,5-quinolactone
SMILES: O1[C@@]2(C[C@@](O)(C[C@@H](O)[C@H]2OC(=O)/C=C/C3=CC(O)=C(O)C=C3)C1=O)[H]
Compound: 3-O-Caffeoylshikimic acid
SMILES: O([C@H]1[C@@H](O)[C@H](O)CC(=C1)C(O)=O)C(=O)/C=C/C2=CC(O)=C(O)C=C2
Compound: Juglone glucoside
SMILES: O1C(C(O)C(O)C(O)C1OC=2C3=C(C=CC2)C(=O)C=CC3=O)CO
Compound: 1,2,3,6-tetrakis-O-galloyl-beta-D-glucose
SMILES: O[C@@H]1[C@@H](COC(=O)c2cc(O)c(O)c(O)c2)O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1
Compound: 4-O-Caffeoylshikimic acid
SMILES: O([C@H]1[C@H](O)CC(=C[C@H]1O)C(O)=O)C(=O)/C=C/C2=CC(O)=C(O)C=C2
Compound: Dattelic acid
SMILES: O(C1C(O)C(O)C=C(C1)C(O)=O)C(=O)/C=C/C2=CC(O)=C(O)C=C2
Compound: Glabrone
SMILES: O1C(C=CC2=C1C=CC(=C2O)C=3C(=O)C4=C(OC3)C=C(O)C=C4)(C)C
Compound: Kanzonol W
SMILES: O1C(C=CC2=C1C=CC3=C2OC(=O)C(=C3)C4=C(O)C=C(O)C=C4)(C)C
Compound: 3a,4b,7a-Trihydroxy-5b-cholanoic acid
SMILES: O[C@H]1[C@]2([C@]3([C@@](C(CC3)[C@H](CCC(O)=O)C)(CC[C@@]2([C@@]4([C@](C1)([C@@H](O)[C@H](O)CC4)[H])C)[H])C)[H])[H]
Compound: Atalantoflavone
SMILES: O1C(C=CC2=C1C=C(O)C3=C2OC(=CC3=O)C4=CC=C(O)C=C4)(C)C
Compound: 3a,4b,12a-Trihydroxy-5b-cholanoic acid
SMILES: O[C@@H]1[C@]2(C(C3C([C@@]4(C(CC3)[C@@H](O)[C@H](O)CC4)C)C1)CCC2[C@H](CCC(O)=O)C)C
Compound: Phaseol
SMILES: O1C=2C3=C(OC(=O)C2C4=C1C=C(O)C=C4)C(CC=C(C)C)=C(O)C=C3
Compound: Musanolone D
SMILES: OC1C=2C=3C(C(=O)C1O)=C(C=CC3C=CC2)C4=CC(OC)=C(O)C=C4
Compound: 3b,7a,12a-Trihydroxy-5a-Cholanoic acid
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@@](C[C@H]3O)(C[C@@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCC(O)=O)C)[H])[H])C
Compound: all-trans-hexaprenyl diphosphate
SMILES: CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP(O)(=O)OP(O)(O)=O
Compound: 3a,7b,12b-Trihydroxy-5b-cholanoic acid
SMILES: O[C@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](C[C@@H]3O)(C[C@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCC(O)=O)C)[H])[H])C
Compound: 3b,7b,12a-Trihydroxy-5b-cholanoic acid
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](C[C@@H]3O)(C[C@@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCC(O)=O)C)[H])[H])C
Compound: 2b,3a,7a-Trihydroxy-5b-cholanoic acid
SMILES: O[C@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC(O)=O)C)[H])(CC[C@@]2([C@@]4([C@](C1)(C[C@H](O)[C@@H](O)C4)[H])C)[H])C)[H])[H]
Compound: 3b,7b,12a-Trihydroxy-5a-Cholanoic acid
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@@](C[C@@H]3O)(C[C@@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCC(O)=O)C)[H])[H])C
Compound: 3a,7b,12a-Trihydroxy-5a-Cholanoic acid
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@@](C[C@@H]3O)(C[C@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCC(O)=O)C)[H])[H])C
Compound: 6a,12a-Dihydroxylithocholic acid
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4(C([C@@H](O)C3)C[C@H](O)CC4)C)(C1)[H])[H])(CC[C@@]2([C@@H](CCC(O)=O)C)[H])[H])C
Compound: Sinapoylspermine
SMILES: O=C(N(CCCCNCCCN)CCCN)/C=C\C1=CC(OC)=C(O)C(OC)=C1
Compound: Acidissiminol epoxide
SMILES: O1C(C1CC(O)/C(/C)=C/COC2=CC=C(CCNC(=O)C3=CC=CC=C3)C=C2)(C)C
Compound: Dulxanthone B
SMILES: O1C=2C(=C(OC)C(=C(O)C2C(=O)C3=C1C(O)=C(O)C=C3)CC=C(C)C)CC=C(C)C
Compound: Eremopetasitenin C3
SMILES: S(\C=C\C(OC1C(C2(C(CC3(OC(=O)C(=C3C2OC)C)OC)CC1)C)C)=O)C
Compound: kievitone hydrate
SMILES: CC(C)(O)CCc1c(O)cc(O)c2C(=O)C(COc12)c1ccc(O)cc1O
Compound: 3-Isomangostin
SMILES: O1C(CCC2=C1C=C3OC4=C(C(=O)C3=C2O)C(CC=C(C)C)=C(OC)C(O)=C4)(C)C
Compound: Tipredane
SMILES: S([C@@]1(SC)[C@@]2([C@]([C@]3([C@](F)([C@@H](O)C2)[C@@]4(C(CC3)=CC(=O)C=C4)C)[H])(CC1)[H])C)CC
Compound: 10,11-dihydro-12-oxo-LTB4
SMILES: O[C@H](CCCC(O)=O)/C=C\C=C\CCC(=O)C/C=C\CCCCC
Compound: 6,7-dihydro-5-oxo-12-epi-LTB4
SMILES: O[C@H](C/C=C\CCCCC)\C=C\C=C\CCC(=O)CCCC(O)=O
Compound: (14S)-14,15-Dihydroxy-8(17),13(16)-labdadien-19-oic acid
SMILES: OC(=O)C1(C2C(C(C(CC2)=C)CCC(C(O)CO)=C)(CCC1)C)C
Compound: 9alpha-(3-Methylbutanoyloxy)-4S-hydroxy-10(14)-oplopen-3-one
SMILES: O(C1CC(C2C(CC(=O)C2C(O)C)C1=C)C(C)C)C(=O)CC(C)C
Compound: ent-1(10)-Halimene-15,19-dioic acid
SMILES: OC(=O)C1(C2C(C(C(CC2)C)(CCC(CC(O)=O)C)C)=CCC1)C
Compound: 9-Deoxy-delta12-PGD2
SMILES: O=C1\C(\[C@H](CC1)C/C=C\CCCC(O)=O)=C\C[C@@H](O)CCCCC
Compound: 5,12-dihydroxy-6,8,10,14-eicosatetraenoic acid
SMILES: OC(CCCC(O)=O)/C=C/C=C/C=C/C(O)C\C=C\CCCCC
Compound: Dihydroxyfumitremorgin C
SMILES: OC12N(C(C=3NC4=C(C3C1O)C=CC(OC)=C4)C=C(C)C)C(=O)C5N(C2=O)CCC5
Compound: L-arogenic acid
SMILES: N[C@@H](CC1(C=CC(O)C=C1)C(O)=O)C(O)=O
Compound: Dicaffeoylputrescine
SMILES: O=C(NCCCCNC(=O)/C=C/C1=CC(O)=C(O)C=C1)/C=C/C2=CC(O)=C(O)C=C2
Compound: Ovalitenone
SMILES: O1C2=C(C(OC)=C(C(=O)CC(=O)C3=CC=4OCOC4C=C3)C=C2)C=C1
Compound: Acetyldeoxynivalenol
SMILES: O1C2(C3(C4(C(OC2C(OC(=O)C)C3)C=C(C(=O)C4O)C)CO)C)C1
Compound: O-Acetylcyclocalopin A
SMILES: O1[C@@](O)([C@@]2([C@@]3([C@]1(C(OC[C@H]3C)=O)[H])[H])[C@H](OC(=O)C)C(=O)C(=CC2)C)C
Compound: Dodecyl gallate
SMILES: O(CCCCCCCCCCCC)C(=O)C1=CC(O)=C(O)C(O)=C1
Compound: [6]-Gingerdiol 3-acetate
SMILES: O(C(CC(O)CCCCC)CCC1=CC(OC)=C(O)C=C1)C(=O)C
Compound: [6]-Gingerdiol 5-acetate
SMILES: O(C(CC(O)CCC1=CC(OC)=C(O)C=C1)CCCCC)C(=O)C
Compound: N-desalkyl delavirdine
SMILES: S(=O)(=O)(NC1=CC2=C(NC(C(=O)N3CCN(CC3)C=4N=CC=CC4N)=C2)C=C1)C
Compound: Garcinone C
SMILES: OC(CCC=1C2=C(OC3=C(C2=O)C(O)=C(C(O)=C3)CC=C(C)C)C=C(O)C1O)(C)C
Compound: 2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose
SMILES: O(C1C(O)C(OC1O)CO)C2OC(C(OC)C(O)C2O)C(O)=O
Compound: trans-beta-D-glucosyl-2-hydroxycinnamic acid
SMILES: OC[C@H]1O[C@@H](Oc2ccccc2\C=C\C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: 1-(2H-1,3-Benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl acetate
SMILES: O(C(C(OC(=O)C)C1=CC=2OCOC2C=C1)C)C3=C(OC)C=C(C=C3OC)CC=C
Compound: Heteroflavanone C
SMILES: O1C(CC(=O)C=2C1=C(CC=C(C)C)C(O)=CC2O)C3=C(OC)C=C(OC)C=C3OC
Compound: 4-O-(4-O-Methyl-alpha-D-glucopyranuronosyl)-L-arabinose
SMILES: O(C1OC(C(OC)C(O)C1O)C(O)=O)C2C(O)C(O)C(OC2)O
Compound: 3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose
SMILES: O(C1C(OC(O)C1O)CO)C2OC(C(OC)C(O)C2O)C(O)=O
Compound: 2-O-a-D-Galactopyranuronosyl-L-rhamnose
SMILES: O(C1C(O)C(O)C(OC1O)C)C2OC(C(O)C(O)C2O)C(O)=O
Compound: 4-O-Methylmelleolide
SMILES: O([C@@]12[C@@]([C@@]3([C@@](CC(C3)(C)C)(C=C1C=O)[H])[H])(C[C@H]2OC(=O)C=4C(=CC(O)=CC4O)C)C)C
Compound: Oenanthoside A
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=3OCOC3C=C(C2)CC=C)CO
Compound: 11'-Carboxy-alpha-tocotrienol
SMILES: O1[C@@](CCC2=C1C(=C(C(O)=C2C)C)C)(CC/C=C(/CC/C=C(/CCC(O)=O)\C)\C)C
Compound: 4',7-Dihydroxy-2'-methoxy-3'-prenylisoflavan
SMILES: O1CC(CC2=C1C=C(O)C=C2)C3=C(OC)C(=C(O)C=C3)CC=C(C)C
Compound: 2',7-Dihydroxy-4'-methoxy-8-prenylflavan
SMILES: O1C(CCC2=C1C(CC=C(C)C)=C(O)C=C2)C3=C(O)C=C(OC)C=C3
Compound: (S)-6-hydroxynicotine
SMILES: CN1CCC[C@H]1c1ccc(O)nc1
Compound: 2',4'-Dihydroxy-7-methoxy-8-prenylflavan
SMILES: O1C(CCC2=C1C(=C(OC)C=C2)CC=C(C)C)C3=C(O)C=C(O)C=C3
Compound: (22Alpha)-hydroxy-campest-4-en-3-one
SMILES: O[C@H]([C@H](C1[C@@]2(C(C3C([C@@]4(C(CC3)=CC(=O)CC4)C)CC2)CC1)C)C)C[C@H](C(C)C)C
Compound: Zapotin
SMILES: O1C2=C(C(OC)=C(OC)C=C2)C(=O)C=C1C3=C(OC)C=CC=C3OC
Compound: 1,4,6-Trihydroxy-5-methoxy-7-prenylxanthone
SMILES: O1C2=C(C=C(C(O)=C2OC)CC=C(C)C)C(=O)C=3C1=C(O)C=CC3O
Compound: Ergostane-3,6-dione
SMILES: O=C1C2C(C3C(C4C(C(CC4)C(CCC(C(C)C)C)C)(CC3)C)C1)(CCC(=O)C2)C
Compound: Dulxanthone A
SMILES: O1C=2C(CC=C(C)C)=C(OC)C=C(O)C2C(=O)C3=C1C(O)=C(O)C=C3
Compound: Dulxanthone D
SMILES: O1C2=C(C(CC=C(C)C)=C(OC)C(O)=C2)C(=O)C=3C1=CC(O)=CC3O
Compound: Stenocereol
SMILES: OC1C2C(C3=C(C4(C(C(CC4)C(CCC=C(C)C)C)(CC3)C)C)C1)(CCC(O)C2)C
Compound: 1,5,8-Trihydroxy-3-methyl-2-prenylxanthone
SMILES: O1C=2C(=C(O)C(CC=C(C)C)=C(OC)C2)C(=O)C=3C1=C(O)C=CC3O
Compound: 1-Phenyl-1,3-docosanedione
SMILES: O=C(CCCCCCCCCCCCCCCCCCC)CC(=O)C1=CC=CC=C1
Compound: N-acetyl-L-glutamic acid
SMILES: CC(=O)N[C@@H](CCC(O)=O)C(O)=O
Compound: (3beta,5alpha,7alpha)-14-Methylcholesta-9(11),24-diene-3,7-diol
SMILES: OC1C2C3(C(C(CC3)C(CCC=C(C)C)C)(CC=C2C4(C(C1)CC(O)CC4)C)C)C
Compound: 10-Hydroxymelleolide
SMILES: OC12C(C3C(CC(C3O)(C)C)C=C1C=O)(CC2OC(=O)C=4C(=CC(O)=CC4O)C)C
Compound: Colupox a
SMILES: O1C(CC2=C(O)C(C(=O)C(=C12)C(=O)C(C)C)(CC=C(C)C)CC=C(C)C)C(O)(C)C
Compound: Colupox b
SMILES: O1C(C1(C)C)CC2=C3OC(CC3(CC=C(C)C)C(=O)C(=C2O)C(=O)C(C)C)C(C)C
Compound: beta-Carotinal
SMILES: O=C\C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(/C=C/C=1C(CCCC1C)(C)C)\C)/C)\C)\C
Compound: Apo-8'-lycopenal
SMILES: O=C\C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C\C=C(\CCC=C(C)C)/C)/C)/C)\C)\C
Compound: 3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione
SMILES: OC(C(O)(C)C)CC(=O)C1(O)C(=O)C(=C(O)C1=O)C(=O)CC(C)C
Compound: Asteltoxin
SMILES: O1[C@@]2(O[C@@H]([C@H](O)[C@@]2([C@@](O)([C@H]1CC)C)C)/C=C/C=C/C=C/C=3OC(=O)C=C(OC)C3C)[H]
Compound: Sphalleroside A
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC(=CC(O)=C2OC)CC=C)CO
Compound: 4-Hydroxy-3-(2-hydroxyethyl)acetophenone 4-glucoside
SMILES: O1C(C(O)C(O)C(O)C1OC2=C(CCO)C=C(C=C2)C(=O)C)CO
Compound: 6-amino-2-oxohexanoic acid
SMILES: OC(=O)C(CCCCN)=O
Compound: 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)-1-propanol
SMILES: O(C(C(O)C1=CC(OC)=C(OC)C(OC)=C1)C)C2=C(OC)C=C(C=C2OC)CC=C
Compound: (1a,5b,6a)-7-Protoilludene-1,5,6,14-tetrol 14-(2,4-dihydroxy-6-methylbenzoic acid)
SMILES: OC12C(C3C(CC(C3O)(C)C)C=C1COC(=O)C=4C(=CC(O)=CC4O)C)(CC2O)C
Compound: Citrusin D
SMILES: O1C(C(O)C(O)C(O)C1OC/C=C\C2=CC(OC)=C(O)C=C2)CO
Compound: Veranisatin A
SMILES: OC12C3(C(CC1)C)CC(OC(=O)C3O)C(O)(C24COC4=O)COC
Compound: Judeol
SMILES: O([C@H]1C=2[C@@]([C@@]3([C@@](CC(C3)(C)C)([C@H](O)C2CO)[H])[H])(C1)C)C(=O)C=4C(=CC(O)=C(O)C4O)C
Compound: Myzodendrone
SMILES: O1C(C(O)C(O)C(O)C1OC=2C=C(CCC(=O)C)C=CC2O)CO
Compound: Diosbulbin H
SMILES: O1C(CC2(C3C(C(CC(O)C3)C(OCCCC)=O)C(=O)CC2C1=O)C)C=4C=COC4
Compound: Austrobailignan 7
SMILES: O1[C@@H]([C@H]([C@@H]([C@@H]1C2=CC(OC)=C(O)C=C2)C)C)C3=CC=4OCOC4C=C3
Compound: 13-Hydroxydihydromelleolide
SMILES: OC12C(C3C(O)(CC(C3)(C)C)C=C1CO)(CC2OC(=O)C=4C(=CC(O)=CC4O)C)C
Compound: Melleolide E
SMILES: OC12C(C3C(CC(C3O)(C)C)C=C1CO)(CC2OC(=O)C=4C(=CC(O)=CC4O)C)C
Compound: L-arabinopyranose
SMILES: O[C@H]1COC(O)[C@H](O)[C@H]1O
Compound: Hydroxygaleon
SMILES: OC1CC(=O)CCCCC2=CC(OC)=C(OC=3C=C1C=CC3O)C=C2
Compound: 7-Hydroxyaustrobailignan 5
SMILES: OC(C(C(CC1=CC=2OCOC2C=C1)C)C)C3=CC=4OCOC4C=C3
Compound: 1,2,3,4-Tetrahydro-1-[1-hydroxy-3-(4-hydroxyphenyl)-2-propenyl]-7-methoxy-2,6-naphthalenediol
SMILES: OC1C(C=2C(CC1)=CC(O)=C(OC)C2)C(O)/C=C\C3=CC=C(O)C=C3
Compound: Cavipetin D
SMILES: O(C\C=C(\CC\C=C(\CC\C=C(\CC/C=C(/CO)\C)/C)/C)/C)C(=O)/C(/C)=C/C(O)=O
Compound: beta-Citraurinene
SMILES: O[C@H]1CC(C(=C(C1)C)/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(/C=C/C=C(C)C)\C)(C)C
Compound: Stearidonyl carnitine
SMILES: O(C(C[N+](C)(C)C)CC([O-])=O)C(=O)CC/C=C\CC/C=C\CC/C=C\C/C=C\CC
Compound: Diosbulbin D
SMILES: O1C2CC3C4(C(CC(=O)C3C(C2)C1=O)C(OC(C4)C=5C=COC5)=O)C
Compound: Cyclocommunin
SMILES: O1C(C2=C(OC3=C(C2=O)C(O)=C(C(O)=C3)/C=C/C(C)C)C4=C1C=C(O)C=C4)C=C(C)C
Compound: Diosbulbin B
SMILES: O1[C@@]23[C@]([C@]4([C@]([C@@](OC2=O)(C3)[H])([C@]5(C[C@](OC5=O)(C4)[H])[H])[H])[H])(C[C@@H]1C=6C=COC6)C
Compound: Bikoeniquinone A
SMILES: OC=1\C(=C/2\C=3C(N=C4C3C=CC=C4)=C(OC)C=C2C)\C(=C(O)C=5C1N=C6C5C=CC=C6)C
Compound: allantoate
SMILES: NC(=O)NC(NC(N)=O)C([O-])=O
Compound: Castaneiolide
SMILES: OC1(C(O)C2=C(CC(C3=C(C1)C(OC3=O)=O)CCCCC)C(OC2=O)=O)CCCC
Compound: Citreoviridinol A1
SMILES: O1C2(C(O)C(OC2O)(C(O)C1(C)/C=C\C=C\C=C/C=3OC(=O)C=C(OC)C3C)C)C
Compound: Aflatoxin G2a
SMILES: O1C2OC=3C(C2CC1O)=C4OC(=O)C5=C(C4=C(OC)C3)CCOC5=O
Compound: Aflatoxin GM2
SMILES: O1C2OC=3C(C2(O)CC1)=C4OC(=O)C5=C(C4=C(OC)C3)CCOC5=O
Compound: Spinacetin
SMILES: O1C2=C(C(=O)C(O)=C1C3=CC(OC)=C(O)C=C3)C(O)=C(OC)C(O)=C2
Compound: 5,6,7,8-Tetrahydroxy-3',4'-dimethoxyflavone
SMILES: O1C=2C(C(=O)C=C1C3=CC(OC)=C(OC)C=C3)=C(O)C(O)=C(O)C2O
Compound: meta-O-Dealkylated flecainide lactam
SMILES: FC(F)(F)COC1=C(C(=O)NCC2NC(=O)CCC2)C=C(O)C=C1
Compound: 9-(3,4-Dimethoxyphenyl)-2-methoxy-1H-phenalen-1-one
SMILES: O(C=1C(=O)C=2C3=C(C=CC2C4=CC(OC)=C(OC)C=C4)C=CC=C3C1)C
Compound: 4'-Hydroxyphenyl Carvedilol
SMILES: O(C=1C=2C=3C(NC2C=CC1)=CC=CC3)CC(O)CNCCOC4=C(OC)C=C(O)C=C4
Compound: 5'-Hydroxycarvedilol
SMILES: O(C=1C=2C=3C(NC2C=CC1)=CC=CC3)CC(O)CNCCOC4=C(OC)C=CC(O)=C4
Compound: Tyr-Arg
SMILES: C1=CC(C[C@@H](C(N[C@H](C(=O)O)CCCNC(=N)N)=O)N)=CC=C1O
Compound: 1-Hydroxycarvedilol
SMILES: O(C1=C2C=3C(NC2=C(O)C=C1)=CC=CC3)CC(O)CNCCOC=4C(OC)=CC=CC4
Compound: (1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside
SMILES: O1C(C(O)C(O)C(O)C1OC(C(O)C2=CC=C(O)C=C2)CO)CO
Compound: (1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside
SMILES: O1C(C(O)C(O)C(O)C1OCC(O)C(O)C2=CC=C(O)C=C2)CO
Compound: Cyclomammeisin
SMILES: O1C(CC=2C1=C(C(O)=C3C2OC(=O)C=C3C4=CC=CC=C4)C(=O)CC(C)C)C(O)(C)C
Compound: 3,4,5-Trimethoxyphenyl glucoside
SMILES: O1C(C(O)C(O)C(O)C1OC2=CC(OC)=C(OC)C(OC)=C2)CO
Compound: Mammea A/AB cyclo F
SMILES: O1C(CC=2C1=C(C(O)=C3C2OC(=O)C=C3C4=CC=CC=C4)C(=O)C(CC)C)C(O)(C)C
Compound: Kuwanon D
SMILES: O1C2(C3C(C(C3C4=C1C=C(O)C(=C4)C5OC=6C(C(=O)C5)=C(O)C=C(O)C6)(C)C)CC2)C
Compound: Kuwanon F
SMILES: O1C(CCC=C(C)C)(C=CC=2C1=CC(O)=C(C3OC=4C(C(=O)C3)=C(O)C=C(O)C4)C2)C
Compound: Gibberellin A94
SMILES: O1C23C(C(C4OC4C2O)(C1=O)C)C(C56C3CCC(C5)C(C6)=C)C(O)=O
Compound: Glyurallin B
SMILES: O1C=2C(C(=O)C(C3=CC(CC=C(C)C)=C(O)C(O)=C3)=C1)=C(O)C=C(O)C2CC=C(C)C
Compound: Lepidine B
SMILES: O(C1=C(CC=2NC=CN2)C=CC=C1O)C=3C=C(CC=4NC=CN4)C=CC3
Compound: Lepidine D
SMILES: O(C1=C(CC=2NC=CN2)C=C(O)C=C1)C=3C=C(CC=4NC=CN4)C=CC3
Compound: Cajanone
SMILES: O1CC(C(=O)C2=C1C=C3OC(C=CC3=C2O)(C)C)C=4C=C(C(O)=CC4O)CC=C(C)C
Compound: Lepidine F
SMILES: OC1=C(C2=C(CC=3NC=CN3)C=C(O)C=C2)C=C(CC=4NC=CN4)C=C1
Compound: Kuwanol C
SMILES: O1C(CCC=C(C)C)(C=CC=2C1=CC=3OC(CC(=O)C3C2O)C4=C(O)C=C(O)C=C4)C
Compound: Albanin E
SMILES: O1C2=C(C(O)=C(C\C=C(\CCC=C(C)C)/C)C(O)=C2)C(=O)C=C1C3=C(O)C=C(O)C=C3
Compound: Lepidine E
SMILES: O(C=1C=C(CC=2NC=CN2)C=CC1O)C=3C=C(CC=4NC=CN4)C=CC3
Compound: Isoangustone A
SMILES: O1C2=C(C(O)=C(CC=C(C)C)C(O)=C2)C(=O)C(C3=CC(CC=C(C)C)=C(O)C(O)=C3)=C1
Compound: Junosmarin
SMILES: O1C(C(OC(=O)CC(C)C)C(O)C2=C1C=CC3=C2OC(=O)C=C3)(C)C
Compound: Diosbulbin E
SMILES: O1C2CC3C4(C(CC(O)C3C(C2)C1=O)C(OC(C4)C=5C=COC5)=O)C
Compound: 9-cis,11-trans-octadecadienoate
SMILES: CCCCCC\C=C\C=C/CCCCCCCC([O-])=O
Compound: Diosbulbin G
SMILES: O1C2C3C(C4(C(C2)C(OC(C4)C=5C=COC5)=O)C)CC(O)CC3C1=O
Compound: Gibberellin A22
SMILES: O1C23C4C5(C(C2C(C1=O)(C=CC3)CO)C(O)=O)CC(O)(CC4)C(C5)=C
Compound: 11beta-Hydroxygibberellin A7
SMILES: O1[C@]23[C@]4([C@@]5([C@H]([C@@]2(C([C@@H](O)C=C3)(C1=O)C)[H])C(O)=O)CC(C[C@@H]4O)C(C5)=C)[H]
Compound: Gibberellin GA126
SMILES: O1C23C4C5(C(C2C(CC=C3)(C1=O)C)C(O)=O)CC(O)(C(O)C4)C(C5)=C
Compound: 8-Hydroxy-3',4',5',7-tetramethoxyflavan
SMILES: O1C(CCC2=C1C(O)=C(OC)C=C2)C3=CC(OC)=C(OC)C(OC)=C3
Compound: 5'-Hydroxy-3',4',7,8-tetramethoxyflavan
SMILES: O1C(CCC2=C1C(OC)=C(OC)C=C2)C=3C=C(OC)C(OC)=C(O)C3
Compound: Gibberellin A92
SMILES: O1C23C4C5(C(C2C(C1=O)(C=CC3O)C)C(O)=O)CC(O)(CC4)C(C5)=C
Compound: 3-Oxo-6b-angeloyloxy-7(11)-eremophilen-12,8a-olide
SMILES: O(C1C2(C(CC3OC(=O)C(=C13)C)CCC(=O)C2C)C)C(=O)/C(/C)=C/C
Compound: Annuolide G
SMILES: O1C2C3C(C(O)(CC(OC(=O)/C(/C)=C/C)C2C(C1=O)=C)C)CC=C3C
Compound: Glisoflavanone
SMILES: O1CC(C2=C(O)C(=C(O)C=C2)CC=C(C)C)C(=O)C3=C1C=C(O)C(=C3O)CC=C(C)C
Compound: methyl beta-D-galactoside
SMILES: CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
Compound: Epirosmanol
SMILES: O1C2C3C(CCCC3(C)C)(C=4C(C2O)=CC(=C(O)C4O)C(C)C)C1=O
Compound: Verimol G
SMILES: O(C(C(O)C)C1=CC=C(OC)C=C1)C(C(O)C2=CC=C(OC)C=C2)C
Compound: Kuwanon E
SMILES: O1[C@@](CC(=O)C=2C1=CC(O)=CC2O)(C=3C=C(C/C=C(/CCC=C(C)C)\C)C(O)=CC3O)[H]
Compound: Isorosmanol
SMILES: O1[C@]2([C@H](O)[C@@]3([C@](CCCC3(C)C)(C=4C2=CC(=C(O)C4O)C(C)C)C1=O)[H])[H]
Compound: 3-Epinobilin
SMILES: O1C2C(C(OC(=O)/C(/C)=C\C)CC(=CCC(O)C(=C2)C)C)C(C1=O)=C
Compound: Dulxanthone C
SMILES: O1C2=C(C(=O)C=3C(CC=C(C)C)=CC(OC)=C(O)C13)C(O)=CC(OC)=C2CC=C(C)C
Compound: beta-Mangostin
SMILES: O1C2=C(C(CC=C(C)C)=C(OC)C(O)=C2)C(=O)C=3C1=CC(OC)=C(C3O)CC=C(C)C
Compound: Gibberellin A64
SMILES: O1CC23C4C5(C(C2C(CCC3)(C1=O)C)C(O)=O)CC(CC4)C(C5O)=C
Compound: 3-Methyl-2-butenyl-(-)-piperitol
SMILES: O1C(C2C(C(OC2)C3=CC(OC)=C(O/C=C\C(C)C)C=C3)C1)C4=CC=5OCOC5C=C4
Compound: 7'-O-Methylmarmin
SMILES: O(C(C(O)CC/C(=C/COC1=CC=2OC(=O)C=CC2C=C1)/C)(C)C)C
Compound: 2-carboxy-D-arabinitol 1-phosphate
SMILES: OC[C@@H](O)[C@@H](O)[C@](O)(COP(O)(O)=O)C(O)=O
Compound: (S)-3',4',5,7-Tetrahydroxy-5',8-diprenylflavanone
SMILES: O1C(CC(=O)C=2C1=C(CC=C(C)C)C(O)=CC2O)C3=CC(=C(O)C(O)=C3)CC=C(C)C
Compound: 19-Noraldosterone
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@H](CC3)C(=O)CO)(C1)C=O)[H])(CCC=4[C@@]2(CCC(=O)C4)[H])[H])[H]
Compound: 1,7-Dihydroxy-3,6-dimethoxy-2,8-diprenylxanthone
SMILES: O1C=2C(=C(CC=C(C)C)C(O)=C(OC)C2)C(=O)C=3C1=CC(OC)=C(C3O)CC=C(C)C
Compound: 5'-Hydroxypiroxicam
SMILES: S1(=O)(=O)N(C(=C(O)C=2C1=CC=CC2)C(=O)NC3=NC=C(O)C=C3)C
Compound: 1,2-Dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]phenanthridine
SMILES: O1C=2C=C3C4=NC(=C5C(=C4C=CC3=CC2OC1)C=CC(OC)=C5OC)C
Compound: Mytilin B
SMILES: OC1(CC(NCC(O)=O)=C(OC)\C(=N\[C@H]([C@@H](O)C)C(O)=O)\C1)CO
Compound: N2-(2-Carboxymethyl-2-hydroxysuccinoyl)arginine
SMILES: OC(C(=O)NC(CCCN=C(N)N)C(O)=O)(CC(O)=O)C(OC)=O
Compound: Gibberellin A58
SMILES: O1C23C4C5(C(C2C(C(O)CC3)(C1=O)C)C(O)=O)CC(C(O)C4)C(C5)=C
Compound: Gibberellin A54
SMILES: O1C23C4C5(C(C2C(C(O)CC3O)(C1=O)C)C(O)=O)CC(CC4)C(C5)=C
Compound: Gibberellin A77
SMILES: O1C23C4C5(C(C2C(CCC3)(C1=O)C)C(O)=O)CC(O)(C(O)C4)C(C5)=C
Compound: 8-Angeloylegelolide
SMILES: O1C2C(C(OC(=O)/C(/C)=C/C)CC(O)(C=3C2=C(OC3)C)C)C(C1=O)C
Compound: Triphasiol
SMILES: O(CC(O)C(O)(C)C)C1=C(CC(=O)C(C)C)C=2OC(=O)C=CC2C=C1
Compound: Gibberellin A90
SMILES: O1C23C4C5(C(C2C(CC(O)C3O)(C1=O)C)C(O)=O)CC(CC4)C(C5)=C
Compound: (3beta,4beta,5alpha,24Z)-4-Methylstigmasta-7,24(28)-dien-3-ol
SMILES: OC1C(C2C(C3C(C4C(C(CC4)C(CC/C(/C(C)C)=C\C)C)(CC3)C)=CC2)(CC1)C)C
Compound: Foeniculoside IX
SMILES: O1C2(C(OC3OC(C(O)C(O)C3O)CO)CC(C1(C)C)C(O)C2)C
Compound: (1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside
SMILES: O(C1C2(C(O)C(C1(C)C)C(O)C2)C)C3OC(C(O)C(O)C3O)CO
Compound: 4,14-Dimethylergosta-8,25-dien-3-ol
SMILES: OC1C(C2C(C3=C(C4(C(C(CC4)C(CCC(C)C(C)=C)C)(CC3)C)C)CC2)(CC1)C)C
Compound: (3beta,4alpha,5alpha,23E)-4,14-Dimethylergosta-8,23-dien-3-ol
SMILES: OC1C(C2C(C3=C(C4(C(C(CC4)C(C/C=C(/C(C)C)\C)C)(CC3)C)C)CC2)(CC1)C)C
Compound: cis-10-Hydroxylinalyl oxide 7-glucoside
SMILES: O1C(C(OC2OC(C(O)C(O)C2O)CO)(C)C)CCC1(CO)C=C
Compound: Cycloeucalanone
SMILES: O=C1C(C2C3(C4(C3)C(C5(C(CC4)(C(CC5)C(CCC(C(C)C)C)C)C)C)CC2)CC1)C
Compound: 1-phospho-alpha-D-galacturonic acid
SMILES: O[C@@H]1[C@@H](O)[C@H](O[C@@H]([C@@H]1O)C(O)=O)OP(O)(O)=O
Compound: (3beta,4alpha,5alpha,23E)-4,14-Dimethyl-9,19-cycloergost-23-en-3-ol
SMILES: OC1C(C2C3(C4(C3)C(C5(C(CC4)(C(CC5)C(C/C=C(/C(C)C)\C)C)C)C)CC2)CC1)C
Compound: (1S,2S,4S)-1,8-Epoxy-p-menthane-2,7-diol 2-O-b-D-glucoside
SMILES: O1C2(C(OC3OC(C(O)C(O)C3O)CO)CC(C1(C)C)CC2)CO
Compound: Foeniculoside V
SMILES: O1C2(C(OC3OC(C(O)C(O)C3O)CO)CC(O)(C1(C)C)CC2)C
Compound: (3beta,5alpha)-4,4-Dimethylergosta-8,24(28)-dien-3-ol
SMILES: OC1C(C2C(C3=C(C4C(C(CC4)C(CCC(C(C)C)=C)C)(CC3)C)CC2)(CC1)C)(C)C
Compound: Nepetariaside
SMILES: O(CC(C1C(C(CC1)C)C(O)=O)C)C2OC(C(O)C(O)C2O)CO
Compound: 3-Epicycloeucalenol
SMILES: OC1C(C2C3(C4(C3)C(C5(C(CC4)(C(CC5)C(CCC(C(C)C)=C)C)C)C)CC2)CC1)C
Compound: Foeniculoside VII
SMILES: O1C2(C(O)CC(OC3OC(C(O)C(O)C3O)CO)(C1(C)C)CC2)C
Compound: 24-Methyl-28-norcycloart-25-en-3-ol
SMILES: OC1C(C2C3(C4(C3)C(C5(C(CC4)(C(CC5)C(CCC(C)C(C)=C)C)C)C)CC2)CC1)C
Compound: Camelliol A
SMILES: O[C@@H]1C([C@H](CC\C(=C\CCC=2[C@]3([C@](CCC(C3)(C)C)(CCC2C)C)[H])\C)C(=CC1)C)(C)C
Compound: Gibberellin A112
SMILES: O[C@H]1[C@@]2(C[C@]3([C@]([C@]4([C@]([C@@H]3C(O)=O)([C@](CCC4)(C)C(O)=O)[H])C)(C1)[H])CC2=C)[H]
Compound: hydrogencarbonate
SMILES: OC([O-])=O
Compound: (3beta,4alpha,5alpha,9beta)-4,14-Dimethyl-9,19-cycloergost-24-en-3-ol
SMILES: OC1C(C2C3(C4(C3)C(C5(C(CC4)(C(CC5)C(CCC(C)=C(C)C)C)C)C)CC2)CC1)C
Compound: (3xi,4alpha,5alpha,14alpha)-4,14-Dimethylergosta-8,24-dien-3-ol
SMILES: OC1C(C2C(C3=C(C4(C(C(CC4)C(CCC(=C(C)C)C)C)(CC3)C)C)CC2)(CC1)C)C
Compound: 3b-Hydroxy-6b-angeloyloxy-7(11)-eremophilen-12,8b-olide
SMILES: O(C1C2(C(CC3OC(=O)C(=C13)C)CCC(O)C2C)C)C(=O)/C(/C)=C\C
Compound: Cohumulone
SMILES: OC1(C(O)=C(C(O)=C(C1=O)C(=O)C(C)C)CC=C(C)C)CC=C(C)C
Compound: 25-Methylgramisterol
SMILES: OC1C(C2C(C3C(C4C(C(CC4)C(CCC(C(C)(C)C)=C)C)(CC3)C)=CC2)(CC1)C)C
Compound: 29-Methylisofucosterol
SMILES: O[C@@H]1CC=2[C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CC/C(/C(C)C)=C/CC)C)[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C
Compound: Bakkenolide C
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]
Compound: (3beta,4alpha,5alpha,24Z)-4-Methylstigmasta-8(14),24(28)-dien-3-ol
SMILES: OC1C(C2C(C3C(=C4C(C(CC4)C(CC/C(/C(C)C)=C/C)C)(CC3)C)CC2)(CC1)C)C
Compound: 3b-Hydroxy-6b-tigloyloxy-7(11)-eremophilen-12,8b-olide
SMILES: O(C1C2(C(CC3OC(=O)C(=C13)C)CCC(O)C2C)C)C(=O)/C(/C)=C/C
Compound: 3beta-Tirucalla-7,24-dien-3-ol
SMILES: OC1C(C2C(C3C(C4(C(C(CC4)C(CCC=C(C)C)C)(CC3)C)C)=CC2)(CC1)C)(C)C
Compound: (E)-indol-3-ylacetaldehyde oxime
SMILES: C1=CC=CC=2C(=CNC12)C/C=N/O
Compound: alpha-Fernenol
SMILES: OC1C(C2C(C=3C(C4(C(C5C(C(CC5)C(C)C)(CC4)C)(CC3)C)C)CC2)(CC1)C)(C)C
Compound: 3-Epimoretenol
SMILES: OC1C(C2C(C3C(C4(C(C5(C(CC4)C(CC5)C(C)=C)C)CC3)C)(CC2)C)(CC1)C)(C)C
Compound: 3a,21-Dihydroxy-5b-pregnane-11,20-dione
SMILES: O=C1[C@]2([C@]([C@]3([C@@](C(CC3)C(=O)CO)(C1)C)[H])(CC[C@]4([C@@]2(CC[C@@H](O)C4)C)[H])[H])[H]
Compound: Dammaradienol
SMILES: O[C@@H]1C([C@]2([C@@]([C@@]3([C@]([C@]4([C@](CC3)([C@H](CC4)C(CCC=C(C)C)=C)[H])C)(CC2)C)[H])(CC1)C)[H])(C)C
Compound: gamma-Taraxasterol
SMILES: OC1C(C2C(C3C(C4(C(C5C(CC4)(CC=C(C5C)C)C)CC3)C)(CC2)C)(CC1)C)(C)C
Compound: 7'-Carboxy-alpha-chromanol
SMILES: O1[C@](CCCC(CCC(O)=O)C)(CCC2=C1C(=C(C(O)=C2C)C)C)C
Compound: Mangiferursanone
SMILES: O=C1C(C2C(C3C(C4(C(C5C(CC4)(CCC(C5C)C)C)CC3)C)(CC2)C)(CC1)C)(C)C
Compound: [10]-Gingerdione
SMILES: O=C(CCCCCCCCC)CC(=O)CCC1=CC(OC)=C(O)C=C1
Compound: [8]-Paradyl acetate
SMILES: O=C(CCCCCCCCC)CCC1=CC(OC)=C(OC(=O)C)C=C1
Compound: Epi-alpha-amyrin
SMILES: O[C@@H]1C(C2[C@@](C3[C@]([C@]4(C([C@]5([C@@](CC4)(CC[C@@H]([C@H]5C)C)C)[H])=CC3)C)(CC2)C)(CC1)C)(C)C
Compound: (2Z)-5-isopropyl-2-methylhexa-2,5-dienal
SMILES: CC(C)C(=C)C\C=C(\C)C=O
Compound: 9alpha-(3-Methyl-2E-pentenoyloxy)-4S-hydroxy-10(14)-oplopen-3-one
SMILES: O(C1CC(C2C(CC(=O)C2C(O)C)C1=C)C(C)C)C(=O)/C=C(/CC)\C
Compound: 12beta-20-Ursen-12-ol
SMILES: O[C@H]1[C@]2([C@]([C@]3(C([C@@]4(C(CC3)C(CCC4)(C)C)C)C1)C)(CC[C@@]5([C@]2([C@H](C(=CC5)C)C)[H])C)C)[H]
Compound: Cymbopogonol
SMILES: OC1C(C2(C(C3(C(C4(C(C5C(CC4)(CCC5C(C)C)C)(CC3)C)C)CC2)C)CC1)C)=C
Compound: Tirucallol
SMILES: O[C@@H]1C([C@]2([C@@](C3=C([C@@]4([C@]([C@@](CC4)([C@H](CCC=C(C)C)C)[H])(CC3)C)C)CC2)(CC1)C)[H])(C)C
Compound: Cymbopogone
SMILES: O=C1C(C2(C(C3(C(C4(C(C5C(CC4)(CCC5C(C)C)C)(CC3)C)C)CC2)C)CC1)C)C
Compound: Palestinol
SMILES: OC1CC2(C3C(C4(C(C5C(CC4)(CCC5C(C)=C)C)CC3)C)(CCC2C(C1)(C)C)C)C
Compound: 3beta-Cucurbita-5,24-dien-3-ol
SMILES: OC1C(C=2C(C3(C(C4(C(C(CC4)C(CCC=C(C)C)C)(CC3)C)C)CC2)C)CC1)(C)C
Compound: (3beta,4alpha,5alpha,24Z)-4-Methylstigmasta-8,24(28)-dien-3-ol
SMILES: OC1C(C2C(C3=C(C4C(C(CC4)C(CC/C(/C(C)C)=C/C)C)(CC3)C)CC2)(CC1)C)C
Compound: (3beta,4alpha,5alpha)-4,14-Dimethylergosta-9(11),24(28)-dien-3-ol
SMILES: OC1C(C2C(C=3C(C4(C(C(CC4)C(CCC(C(C)C)=C)C)(CC3)C)C)CC2)(CC1)C)C
Compound: 3beta-12,21-Baccharadien-3-ol
SMILES: OC1C(C2C(C3C(C4(C(=CC3)CC(CC4)(CCC=C(C)C)C)C)(CC2)C)(CC1)C)(C)C
Compound: 3-Feruloyl-1,5-quinolactone
SMILES: O1[C@@]2(C[C@@](O)(C[C@@H](OC(=O)/C=C/C3=CC(OC)=C(O)C=C3)[C@H]2O)C1=O)[H]
Compound: 4-Feruloyl-1,5-quinolactone
SMILES: O1[C@@]2(C[C@@](O)(C[C@@H](O)[C@H]2OC(=O)/C=C/C3=CC(OC)=C(O)C=C3)C1=O)[H]
Compound: 4'-O-Methylkanzonol W
SMILES: O1C(C=CC2=C1C=CC3=C2OC(=O)C(=C3)C4=C(O)C=C(OC)C=C4)(C)C
Compound: Moschamindole
SMILES: O1[C@H]([C@]2(C=3C=4C(CCNC2=O)=CNC4C=CC13)[H])C5=CC(OC)=C(O)C=C5
Compound: Dihydroxyacidissiminol
SMILES: OC(C(O)(C)C)CC(O)/C(=C/COC1=CC=C(CCNC(=O)C2=CC=CC=C2)C=C1)/C
Compound: Na-p-Hydroxycoumaroyltryptophan
SMILES: OC(=O)C(NC(=O)/C=C/C1=CC=C(O)C=C1)CC=2C=3C(NC2)=CC=CC3
Compound: Millefin
SMILES: O1C2C(C(C1=O)C)C(OC(=O)C)CC(=CCC(OC(=O)C)C(=C2)C)C
Compound: 2-Angeloyl-9-(3-methyl-2E-pentenoyl)-2b,9a-dihydroxy-4Z,10(14)-oplopadien-3-one
SMILES: O(C1C2C(C(CC(OC(=O)/C=C(/CC)\C)C2=C)C(C)C)/C(/C1=O)=C/C)C(=O)/C(/C)=C\C
Compound: Spirostane-3,6-dione
SMILES: O1C2C(C3(C(C4C(C5(C(C(=O)C4)CC(=O)CC5)C)CC3)C2)C)C(C16OCC(CC6)C)C
Compound: 15-Epi-lipoxin B5
SMILES: O[C@@H]([C@H](O)/C=C/C=C/C=C\C=C\[C@H](O)CCCC(O)=O)C/C=C\CC
Compound: Glyceryl lactooleate
SMILES: O(C(=O)CCCCCCC/C=C\CCCCCCCC)C(COC(C)C(O)=O)CO
Compound: Abiraterone sulfate
SMILES: S(OC1CC=2[C@@]([C@@]3([C@]([C@]4([C@](CC3)(C(=CC4)C=5C=CC=NC5)C)[H])(CC2)[H])[H])(CC1)C)(O)(=O)=O
Compound: (ent-6alpha,7alpha,12alpha)-6,7,12-Trihydroxy-16-kauren-19-oic acid
SMILES: OC1C23C(C4(C(C1O)C(CCC4)(C)C(O)=O)C)CC(O)C(C2)C(C3)=C
Compound: Oryzalic acid A
SMILES: O1C2C34C(C(C(CC3)C(C)(C)C(O)=O)(CC(O)=O)C)CCC(C12C)C4
Compound: Oryzalic acid B
SMILES: OC1C23C(C(C(CC2)C(C)(C)C(O)=O)(CC(O)=O)C)CCC(C3)C1=C
Compound: Mammea E/BA
SMILES: O1C2=C(C(C(OC(=O)C)CC)=CC1=O)C(O)=C(C(O)=C2C(=O)CC(C)C)CC=C(C)C
Compound: 5,12,18R-TriHEPE
SMILES: O[C@H](CCCC(O)=O)/C=C/C=C\C=C\[C@@H](O)C/C=C\C=C\[C@H](O)CC
Compound: Armillarilin
SMILES: OC12C(C3C(O)(CC(C3)(C)C)C=C1C=O)(CC2OC(=O)C=4C(=CC(OC)=CC4O)C)C
Compound: Melleolide H
SMILES: OC12C(C3C(CC(C3O)(C)C)C=C1C=O)(CC2OC(=O)C=4C(=CC(OC)=CC4O)C)C
Compound: 2-(2-Methylbutanoyl)-9-(3-methyl-2E-pentenoyl)-2b,9a-dihydroxy-4Z,10(14)-oplopadien-3-one
SMILES: O(C1C2C(C(CC(OC(=O)/C=C(/CC)\C)C2=C)C(C)C)/C(/C1=O)=C/C)C(=O)C(CC)C
Compound: 5-aminolevulinic acid
SMILES: NCC(=O)CCC(O)=O
Compound: (S)-[10]-Gingerol
SMILES: OC(CCCCCCCCC)CC(=O)CCC1=CC(OC)=C(O)C=C1
Compound: (2S,4S,6S)-2-[2-(4-Hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-2H-pyran-4-yl 4-acetate
SMILES: O1C(CC(OC(=O)C)CC1C=2C=C(OC)C(O)=C(O)C2)CCC3=CC(OC)=C(O)C=C3
Compound: 4'-O-Methyl-(-)-epicatechin-5-O-sulphate
SMILES: S(O)(=O)C=1C=2CC(O)C(OC2C=C(O)C1)C3=CC(O)=C(OC)C=C3
Compound: 4'-O-Methyl-(-)-epicatechin-7-O-sulphate
SMILES: S(O)(=O)C=1C=C2OC(C(O)CC2=C(O)C1)C3=CC(O)=C(OC)C=C3
Compound: Melleolide G
SMILES: OC12C(C3C(CC(C3)(CO)C)C=C1CO)(CC2OC(=O)C=4C(=CC(OC)=CC4O)C)C
Compound: Marmeline
SMILES: OC(C1=CC=C(OCC=C(C)C)C=C1)CNC(=O)/C=C\C2=CC=CC=C2
Compound: Erinacine E
SMILES: O1C2C3(C(C=4C(CC3)(CCC4C(C)C)C)CC=C5C2C6(O)C1OCC(O)(C6O)C5O)C
Compound: Colupdox a
SMILES: O1C(C1(C)C)CC2=C3OC(CC3(CC=C(C)C)C(=O)C(=C2O)C(=O)C(C)C)C(O)(C)C
Compound: Parvisoflavone A
SMILES: O1C(C=CC2=C1C=C(O)C3=C2OC=C(C3=O)C4=C(O)C=C(O)C=C4)(C)C
Compound: Erinacine A
SMILES: O([C@@H]1[C@@]2(CC[C@@]3(C(C2=CC=C(C1)C=O)=C(CC3)C(C)C)C)C)[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O
Compound: UDP-N-acetyl-D-galactosamine 4-sulfate
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@@H](OS(O)(=O)=O)[C@@H](CO)OC1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O
Compound: Erinacine B
SMILES: O1C2C3(C(C=4C(CC3)(CCC4C(C)C)C)CC=C(C2OC5C1OCC(O)C5O)C=O)C
Compound: Citrusinol
SMILES: O1C(C=CC2=C1C=C(O)C3=C2OC(=C(O)C3=O)C4=CC=C(O)C=C4)(C)C
Compound: Cycloartocarpesin
SMILES: O1C(C=CC2=C1C=C3OC(=CC(=O)C3=C2O)C4=C(O)C=C(O)C=C4)(C)C
Compound: Lupinisoflavone A
SMILES: O1C(CC2=C1C=C3OC=C(C(=O)C3=C2O)C4=C(O)C=C(O)C=C4)C(C)=C
Compound: 3-Hydroxy-8'-apo-epsilon-caroten-8'-al
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)\C=O)(C)C
Compound: 3-(2,4-Dihydroxyphenyl)-8,9-dihydro-5-hydroxy-8-(1-methylethenyl)-4H-furo[2,3-h]-1-benzopyran-5-one
SMILES: O1C(CC2=C1C=C(O)C3=C2OC=C(C3=O)C4=C(O)C=C(O)C=C4)C(C)=C
Compound: Cyclocommunol
SMILES: O1C(C2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=C1C=C(O)C=C4)C=C(C)C
Compound: 4,5-Dihydro-drospirenone-3-sulfate
SMILES: S(O)(=O)(=O)C1CC2[C@]3([C@@](C4C5C6[C@@](C7(OC(=O)CC7)[C@]5(CCC4[C@]2(CC1)C)C)(C6)[H])(C3)[H])[H]
Compound: Artonol A
SMILES: O1C2=C(CC(CC2=O)C(C)=C)C(=O)C3=C1C4=C(OC(C=C4)(C)C)C=C3O
Compound: Glyurallin A
SMILES: O1C2=C(C3=C1C=C(O)C=C3)COC4=C2C(OC)=C(C(O)=C4)CC=C(C)C
Compound: ecdysone palmitate
SMILES: [H][C@@]12C[C@@H](OC(=O)CCCCCCCCCCCCCCC)[C@@H](O)C[C@]1(C)C1CC[C@]3(C)[C@H](CC[C@@]3(O)C1=CC2=O)[C@H](C)[C@H](O)CCC(C)(C)O
Compound: Lansiumarin A
SMILES: O(C=1C=2OC=CC2C=C3C1OC(=O)C=C3)C\C=C(\CCC(=O)C(C)=C)/C
Compound: Butyl oleate sulfate
SMILES: S(OCCCCCCCC/C=C/CCCCCCCC(OCCCC)=O)(O)(=O)=O
Compound: Citrunobin
SMILES: O1C(C=CC=2C1=C(C(O)=CC2OC)C(=O)/C=C/C3=CC=C(O)C=C3)(C)C
Compound: Gancaonin G
SMILES: O1C=2C(=C(O)C(CC=C(C)C)=C(OC)C2)C(=O)C(C3=CC=C(O)C=C3)=C1
Compound: (-)-Epigallocatechin 3-cinnamate
SMILES: O1[C@@H]([C@H](OC(=O)/C=C/C2=CC=CC=C2)CC=3C1=CC(O)=CC3O)C4=CC(O)=C(O)C(O)=C4
Compound: Gancaonin A
SMILES: O1C2=C(C(O)=C(CC=C(C)C)C(O)=C2)C(=O)C(C3=CC=C(OC)C=C3)=C1
Compound: Gancaonin M
SMILES: O1C2=C(CC=C(C)C)C(O)=CC(O)=C2C(=O)C(C3=CC=C(OC)C=C3)=C1
Compound: Artonin U
SMILES: O1C=2C(CC=C(C)C)=C(OC)C=C(O)C2C(=O)C=C1C3=CC=C(O)C=C3
Compound: 2'-O-Methylcajanone
SMILES: O1CC(C(=O)C2=C1C=C3OC(C=CC3=C2O)(C)C)C=4C=C(C(O)=CC4OC)CC=C(C)C
Compound: Kanzonol K
SMILES: O1C=2C(=C(O)C(CC=C(C)C)=C(OC)C2)C(=O)C(C3=C(O)C(CC=C(C)C)=C(O)C=C3)=C1
Compound: GDP
SMILES: Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O
Compound: Kanzonol I
SMILES: O1C[C@](CC=2C1=CC(OC)=C(C2OC)CC=C(C)C)(C3=C4OC(C=CC4=C(O)C=C3)(C)C)[H]
Compound: Manglupenone
SMILES: O=C1C(C2C(C3C(C4(C(C5C(CC4)(CCC5C(CO)=C)C)=CC3)C)(CC2)C)(C)C=C1)(C)C
Compound: Ganoderal A
SMILES: O=C1C([C@]2([C@@](C=3C([C@]4([C@@]([C@](CC4)([C@@H](CC/C=C(\C)/C=O)C)[H])(CC3)C)C)=CC2)(CC1)C)[H])(C)C
Compound: 8-iso-15-keto-PGF2alpha
SMILES: O[C@@H]1[C@H]([C@H]([C@H](O)C1)/C=C/C(=O)CCCCC)C/C=C\CCCC(O)=O
Compound: 27-Deoxy-5alpha-cyprinol
SMILES: OC1C2(C(C3C(C4(C(CC3O)CC(O)CC4)C)C1)CCC2C(CCCC(CO)C)C)C
Compound: Sterebin B
SMILES: O([C@@H]1C2[C@@]([C@H]([C@](O)([C@H]1O)C)/C=C/C(=O)C)(CCCC2(C)C)C)C(=O)C
Compound: Sterebin C
SMILES: OC1C2C(C(C(O)(C1OC(=O)C)C)/C=C/C(=O)C)(CCCC2(C)C)C
Compound: (ent-6alpha,7alpha,16alphaH)-6,7,17-Trihydroxy-19-kauranoic acid
SMILES: OC1C23C(C4(C(C1O)C(CCC4)(C)C(O)=O)C)CCC(C2)C(C3)CO
Compound: 2-Methyl-3-nonacosanone
SMILES: O=C(CCCCCCCCCCCCCCCCCCCCCCCCCC)C(C)C
Compound: 2-O-p-Coumaroylhydroxycitric acid
SMILES: OC(C(OC(=O)/C=C/C1=CC=C(O)C=C1)C(O)=O)(CC(O)=O)C(O)=O
Compound: O-phosphoethanolamine
SMILES: NCCOP(O)(O)=O
Compound: Cnidimol 7-glucoside
SMILES: O1C(C(O)C(O)C(O)C1OC2=C(C(O)=C3C(OC(=CC3=O)C)=C2)C/C=C(/CO)\C)CO
Compound: Morusinol
SMILES: O1C(C=CC=2C=3OC(=C(CCC(O)(C)C)C(=O)C3C(O)=CC12)C4=C(O)C=C(O)C=C4)(C)C
Compound: Mulberranol
SMILES: O1C(C(O)(C)C)CC2=C1C=C3OC(=C(C(=O)C3=C2O)CC=C(C)C)C4=C(O)C=C(O)C=C4
Compound: trans-Chlorogenic acid
SMILES: O(C1CC(O)(CC(O)C1O)C(O)=O)C(=O)/C=C\C2=CC(O)=C(O)C=C2
Compound: Albanin C
SMILES: O1C(C(O)(C)C)CC2=C1C=C(O)C3=C2OC(=C(C3=O)CC=C(C)C)C4=C(O)C=C(O)C=C4
Compound: Isobiflorin
SMILES: O1C(C(O)C(O)C(O)C1CO)C=2C=3OC(=CC(=O)C3C(O)=CC2O)C
Compound: 1,6-Dihydroxy-3,7-dimethoxy-2-(3-methyl-2-butenyl)-8-(2-oxo-3-methyl-3-butenyl)-xanthone
SMILES: O1C2=C(C(CC(=O)C(C)=C)=C(OC)C(O)=C2)C(=O)C=3C1=CC(OC)=C(C3O)CC=C(C)C
Compound: Artocarpesin
SMILES: O1C2=C(C(O)=C(CC=C(C)C)C(O)=C2)C(=O)C=C1C3=C(O)C=C(O)C=C3
Compound: Artonin V
SMILES: O1C=2C(C(=O)C(=C1C=3C(O)=CC(O)=C(O)C3)CC=C(C)C)=C(O)C=C(O)C2CC=C(C)C
Compound: Isoartocarpesin
SMILES: O1C2=C(C(O)=C(C(O)=C2)/C=C/C(C)C)C(=O)C=C1C3=C(O)C=C(O)C=C3
Compound: 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione
SMILES: O(C=1C=C(C=CC1O)/C=C/C(=O)CC(=O)\C=C\C2=CC(O)=C(O)C=C2)C
Compound: 1-Hydroxy-3,6,7-trimethoxy-2,8-diprenylxanthone
SMILES: O1C=2C(=C(CC=C(C)C)C(OC)=C(OC)C2)C(=O)C=3C1=CC(OC)=C(C3O)CC=C(C)C
Compound: Kanzonol G
SMILES: O1CC(C2=C(O)C(=C(O)C=C2)CC=C(C)C)C(=O)C=3C1=CC(OC)=C(C3O)CC=C(C)C
Compound: Glyceofuran
SMILES: O1[C@@]2([C@](O)(C3=C1C=C(O)C=C3)COC4=C2C=C5C(OC(=C5)C(O)(C)C)=C4)[H]
Compound: Isolicoflavonol
SMILES: O1C(C2=CC(CC=C(C)C)=C(O)C=C2)=C(O)C(=O)C=3C1=CC(O)=CC3O
Compound: Albanin A
SMILES: O1C(=C(CC=C(C)C)C(=O)C=2C1=CC(O)=CC2O)C3=C(O)C=C(O)C=C3
Compound: Gancaonin C
SMILES: O1C2=C(C/C=C(/CO)\C)C(O)=CC(O)=C2C(=O)C(=C1)C3=CC=C(O)C=C3
Compound: Gancaonin O
SMILES: O1C2=C(C(O)=C(CC=C(C)C)C(O)=C2)C(=O)C=C1C3=CC(O)=C(O)C=C3
Compound: Licoflavonol
SMILES: O1C2=C(C(O)=C(CC=C(C)C)C(O)=C2)C(=O)C(O)=C1C3=CC=C(O)C=C3
Compound: 2',4',5,7-Tetrahydroxy-8-prenylisoflavone
SMILES: O1C2=C(CC=C(C)C)C(O)=CC(O)=C2C(=O)C(C3=C(O)C=C(O)C=C3)=C1
Compound: Gancaonin L
SMILES: O1C2=C(CC=C(C)C)C(O)=CC(O)=C2C(=O)C(C3=CC(O)=C(O)C=C3)=C1
Compound: O-Desmethylverapamil (D-702)
SMILES: O(C=1C=C(C(C(C)C)(CCCN(CCC2=CC(O)=C(OC)C=C2)C)C#N)C=CC1OC)C
Compound: O-Desmethylverapamil (D-703)
SMILES: O(C=1C=C(C(C(C)C)(CCCN(CCC2=CC(OC)=C(OC)C=C2)C)C#N)C=CC1O)C
Compound: Methyl (R)-8-Hydroxy-9-decene-4,6-diynoate glucoside
SMILES: O1C(C(O)C(O)C(O)C1OC(C=C)C#CC#CCCC(OC)=O)CO
Compound: 1-Methoxyphaseollidin
SMILES: O1[C@@]2([C@](C3=C1C(=C(O)C=C3)CC=C(C)C)(COC4=C2C(OC)=CC(O)=C4)[H])[H]
Compound: 2,3-Dihydro-7-methoxy-2-(3-methoxy-4,5-methylenedioxyphenyl)-3-methyl-5-(1-propenyl)benzofuran
SMILES: O1C(C(C2=C1C(OC)=CC(=C2)/C=C\C)C)C3=CC=4OCOC4C(OC)=C3
Compound: Camelledionol
SMILES: OC12C(C=3C(C4(C(C5(C(CC4)C(C(=O)CC5)(C)C)C)CC3)C)(CC1=O)C)CC(CC2)(C)C
Compound: 3'-Hydroxy-4'-methoxyglabridin
SMILES: O1CC(CC2=C1C3=C(OC(C=C3)(C)C)C=C2)C4=C(O)C(O)=C(OC)C=C4
Compound: Licoagrochalcone D
SMILES: O1C(C(O)(C)C)CC2=C1C=CC(=C2OC)/C=C/C(=O)C3=CC=C(O)C=C3
Compound: Licoagrochalcone C
SMILES: O(C=1C(CC=C(C)C)=C(O)C=CC1/C=C/C(=O)C2=CC(O)=C(O)C=C2)C
Compound: phaseollidin
SMILES: [H][C@@]12COc3cc(O)ccc3[C@]1([H])Oc1c(CC=C(C)C)c(O)ccc21
Compound: 3-O-Acetylepisamarcandin
SMILES: OC1(C(C2(C(C(C(OC(=O)C)CC2)(C)C)CC1)C)COC3=CC=4OC(=O)C=CC4C=C3)C
Compound: Pectachol
SMILES: OC1C(C2C(C(C(CC2)=C)COC=3C(OC)=C4OC(=O)C=CC4=CC3OC)(CC1)C)(C)C
Compound: Muzanzagenin
SMILES: O1[C@@]2([C@@]([C@@]3([C@@](C2)(C=4[C@](C[C@@H]3O)([C@@]5(C(CC4)=CC(=O)[C@@H](O)C5)C)[H])[H])C)([C@@H]([C@]16OC[C@@H](CC6)C)C)[H])[H]
Compound: 2,9-Bis(3-methyl-2E-pentenoyl)-2b,9a-dihydroxy-4Z,10(14)-oplopadien-3-one
SMILES: O(C1C2C(C(CC(OC(=O)/C=C(/CC)\C)C2=C)C(C)C)/C(/C1=O)=C/C)C(=O)/C=C(\CC)/C
Compound: Austalide J
SMILES: O1[C@@]2([C@@]([C@@]3([C@@](O)(CC2)C(OC(=O)CC3)(C)C)C)(CC4=C1C(=C5C(=C4OC)C(OC5)=O)C)[H])C
Compound: 2-O-beta-D-Glucopyranuronosyl-D-mannose
SMILES: O(C1C(O)C(O)C(OC1O)CO)C2OC(C(O)C(O)C2O)C(O)=O
Compound: desmethylastemizole
SMILES: FC1=CC=C(CN2C(NC3CCN(CC3)CCC4=CC=C(O)C=C4)=NC=5C2=CC=CC5)C=C1
Compound: 4-O-alpha-D-Glucopyranuronosyl-D-galactose
SMILES: O(C1C(O)C(O)C(OC1CO)O)C2OC(C(O)C(O)C2O)C(O)=O
Compound: 3-O-beta-D-Galactopyranuronosyl-D-galactose
SMILES: O(C1C(O)C(OC(O)C1O)CO)C2OC(C(O)C(O)C2O)C(O)=O
Compound: Veranisatin B
SMILES: OC12C3(C(CC1)C)CC(OC(=O)C3O)C(O)(C24COC4=O)C(OC)=O
Compound: Licoagrodione
SMILES: OC=1C(CC=C(C)C)=C(O)C=CC1C(=O)C(=O)C2=C(O)C=C(OC)C=C2
Compound: 6beta-hydroxybudesonide
SMILES: O1[C@]2([C@@]3([C@]([C@]4([C@]([C@@H](O)C3)([C@@]5(C([C@H](O)C4)=CC(=O)C=C5)C)[H])[H])(C[C@]2(OC1CCC)[H])[H])C)C(=O)CO
Compound: Licofuranone
SMILES: O1C(C=2C(OC)=C(CC=C(C)C)C(O)=CC2O)C(=O)C3=C1C=C(O)C=C3
Compound: 12-Ketoporrigenin
SMILES: O1[C@@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@@]5([C@@]([C@H](O)C4)(C[C@@H](O)CC5)[H])C)(CC3=O)[H])[H])(C2)[H])C)([C@@H]([C@]16OC[C@@H](CC6)C)C)[H])[H]
Compound: Neoporrigenin B
SMILES: O1[C@@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@@]5([C@@]([C@H](O)C4)(C[C@@H](O)C(=O)C5)[H])C)(CC3)[H])[H])(C2)[H])C)([C@@H]([C@]16OC[C@H](CC6)C)C)[H])[H]
Compound: Kinobeon A
SMILES: O(C1=CC(C=C(OC)C1=O)=C/C=C/C=C2C=C(OC)C(=O)C(OC)=C2)C
Compound: 1,8-Dihydroxy-3,5-dimethoxy-2-prenylxanthone
SMILES: O1C=2C(=C(O)C(=C(OC)C2)CC=C(C)C)C(=O)C=3C1=C(OC)C=CC3O
Compound: Taccagenin
SMILES: O1C2C(C3(C(C4C(CC3)C5(C(=CC4)CC(O)CC5)C)C2)C)C(C16OC(CC6)(CO)CO)C
Compound: D-Pinitol 2-O-alpha-D-Galactopyranosyl
SMILES: O(C1C(OC)C(O)C(O)C(O)C1O)C2OC(C(O)C(O)C2O)CO