MonarchInit/C3PO huggingface dataset:
Compound: 5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-2-[(1E)-4-hydroxy-3-methylbut-1-en-1-yl]benzene-1,3-diol
SMILES: OCC(/C=C/C1=C(O)C=C(C=C1O)/C=C/C2=CC(O)=C(O)C=C2)C
Compound: Clupadonic acid
SMILES: OC(=O)CC/C=C\CC/C=C\CC/C=C\C/C=C\CC/C=C\CC
Compound: 5,2'-Dihydroxy-7-methoxy-6,8-dimethyl-4',5'-methylenedioxyflavan
SMILES: O1C(CCC2=C1C(=C(OC)C(=C2O)C)C)C3=CC=4OCOC4C=C3O
Compound: 1-O-(2R-hydroxy-tetradecyl)-sn-glycerol
SMILES: O[C@H](CCCCCCCCCCCC)COC[C@@H](O)CO
Compound: 2-(2-hydroxy-4-methoxyphenyl)-2-oxoacetic acid
SMILES: O(C1=CC(O)=C(C=C1)C(=O)C(O)=O)C
Compound: Licuroside
SMILES: O(C1C(O)C(O)C(OC1OC2=CC=C(C=C2)/C=C/C(=O)C3=C(O)C=C(O)C=C3)CO)C4OCC(O)(C4O)CO
Compound: 3,5,7-trihydroxy-2-(1-hydroxy-5-methoxy-4-oxocyclohex-2-en-1-yl)-6-methoxy-4H-chromen-4-one
SMILES: OC1(CC(OC)C(=O)C=C1)C=2OC3=C(C(=O)C2O)C(O)=C(OC)C(O)=C3
Compound: Teinemine
SMILES: O[C@H]1[C@@]([C@@]2([C@]([C@]3([C@@]([C@@]4(C(=CC3)C[C@@H](O)CC4)C)(CC2)[H])[H])(C1)[H])C)([C@@H]([C@]5(NC[C@H](CC5)C)[H])C)[H]
Compound: 3,4-dimethyl-5-carboxyethyl-2-furanbutanoic acid
SMILES: O1C(=C(C(=C1CCC(O)=O)C)C)CCCC(O)=O
Compound: 2-(2,5-dihydroxy-4-methoxyphenyl)acetic acid
SMILES: O(C1=C(O)C=C(CC(O)=O)C(O)=C1)C
Compound: 1-(2-methoxy-nonadecanyl)-sn-glycero-3-phosphoserine
SMILES: P(OC[C@H](O)COCC(OC)CCCCCCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: Dihomochenodeoxycholic acid
SMILES: O[C@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCCCC(O)=O)C)[H])(CC[C@@]2([C@@]4([C@](C1)(C[C@H](O)CC4)[H])C)[H])C)[H])[H]
Compound: Naringenin 5-rhamnoside
SMILES: O1[C@H]([C@H](O)[C@@H](O)[C@@H](O)[C@@H]1OC=2C3=C(O[C@@H](CC3=O)C4=CC=C(O)C=C4)C=C(O)C2)C
Compound: 2',4'-Dihydroxy-3,4,6'-trimethoxydihydrochalcone
SMILES: O(C=1C=C(CCC(=O)C=2C(OC)=CC(O)=CC2O)C=CC1OC)C
Compound: 8-C-Glucosyl-5-deoxykaempferol
SMILES: O1[C@](C(O)[C@@H](O)[C@H](O)C1CO)(C=2C=3OC(=C(O)C(=O)C3C=CC2O)C4=CC=C(O)C=C4)[H]
Compound: PI(P-16:0/20:5(5Z,8Z,11Z,14Z,17Z))
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)CO/C=C\CCCCCCCCCCCCCC)(O)=O
Compound: 6-({3-[(1E)-but-1-en-1-yl]-5-hydroxy-1-oxo-1H-isochromen-6-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1OC2=C(O)C3=C(C=C2)C(OC(=C3)/C=C/CC)=O)C(O)=O
Compound: PGDM-d4
SMILES: O[C@@H]1[C@@H]([C@H]([C@@H](O)C1)C/C=C\CC(O)=O)CCC(=O)C(C(C(O)=O)([2H])[2H])([2H])[2H]
Compound: 24-Dehydroprevitamin D3
SMILES: O[C@H]1CC(/C=C\C=2[C@]3([C@@]([C@](CC3)([C@@H](CCC=C(C)C)C)[H])(CCC2)C)[H])=C(CC1)C
Compound: 2',5'-Dihydroxyflavone 5'-acetate
SMILES: O1C(C2=C(O)C=CC(OC(=O)C)=C2)=CC(=O)C=3C1=CC=CC3
Compound: Estradiol acetate glucuronide
SMILES: O(C1C2(C(C3C(CC2)C4=C(CC3)C=C(OC5OC(C(O)C(O)C5O)C(O)=O)C=C4)CC1)C)C(=O)C
Compound: 5,6,7-trihydroxy-2-(3-hydroxy-5-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one
SMILES: O1C(CC(=O)C2=C1C=C(O)C(O)=C2O)C=3C=C(OC)C=C(O)C3
Compound: 6-Hydroxy-(E,E)-7,9-heneicosadien-11-one
SMILES: OC(CCCCC)\C=C\C=C\C(=O)CCCCCCCCCC
Compound: 2,3-bisphosphoglycerate
SMILES: [O-]C(=O)C(COP([O-])([O-])=O)OP([O-])([O-])=O
Compound: Glycylprolylhydroxyproline
SMILES: O[C@H]1CN([C@@H](C1)C(O)=O)C(=O)[C@H]2N(CCC2)C(=O)CN
Compound: 5,8-dihydroxy-2-(1-hydroxy-3-methoxy-4-oxocyclohex-2-en-1-yl)-3,7-dimethoxy-4H-chromen-4-one
SMILES: OC1(CCC(=O)C(OC)=C1)C=2OC3=C(C(=O)C2OC)C(O)=CC(OC)=C3O
Compound: 6-(1-carboxy-2-methoxy-2-oxoethyl)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1C(O)=O)C(C(OC)=O)C(O)=O
Compound: [4-(5,7-dihydroxy-4-oxo-4H-chromen-3-yl)phenyl]oxidanesulfonic acid
SMILES: S(OC1=CC=C(C=2C(=O)C=3C(OC2)=CC(O)=CC3O)C=C1)(O)(=O)=O
Compound: Strobochrysin
SMILES: O1C2=C(C(O)=C(C(O)=C2)C)C(=O)C=C1C3=CC=CC=C3
Compound: 6-hydroxy-6-(hydroxymethyl)-1,1,4a-trimethyl-5-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}-decahydronaphthalen-2-yl acetate
SMILES: OC1(C(C2(C(C(C(OC(=O)C)CC2)(C)C)CC1)C)COC3=CC=4OC(=O)C=CC4C=C3)CO
Compound: 5,4'-Dihydroxy-3,7,3'-trimethoxy-8-methylflavone
SMILES: O1C2=C(C(=O)C(OC)=C1C3=CC(OC)=C(O)C=C3)C(O)=CC(OC)=C2C
Compound: (20S,22E)-3beta-Hydroxy-5alpha-chol-22-en-24-oic Acid
SMILES: O[C@@H]1C[C@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](C)/C=C/C(O)=O)[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C)[H]
Compound: 2-{9-hydroxy-2-oxo-2H,8H,9H-furo[2,3-h]chromen-8-yl}propan-2-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILES: O1C(C(OC(=O)/C=C/C2=CC(O)=C(O)C=C2)(C)C)C(O)C3=C1C=CC4=C3OC(=O)C=C4
Compound: 6-({3-[(1E)-but-1-en-1-yl]-1-oxo-1H-isochromen-6-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1OC2=CC3=C(C=C2)C(OC(=C3)/C=C/CC)=O)C(O)=O
Compound: Sutchuenoside A
SMILES: O1C([C@H](OC(=O)C)C(O)[C@H](O)[C@H]1OC=2C(=O)C=3C(OC2C4=CC=C(O)C=C4)=CC(O[C@@H]5OC([C@H](O)[C@H](O)C5O)C)=CC3O)C
Compound: (25S)-Spirostane-3b,5b,6a-triol 3-[4''-rhamnosylglucoside]
SMILES: O1C2C(C3(C(C4C(C5(C(O)(C(O)C4)CC(OC6OC(C(OC7OC(C(O)C(O)C7O)C)C(O)C6O)CO)CC5)C)CC3)C2)C)C(C18OCC(CC8)C)C
Compound: BOX B
SMILES: O=C1N/C(/C(=C1C=C)C)=C\C(=O)N
Compound: 1-(2-methoxy-heneicosanyl)-sn-glycero-3-phosphoethanolamine
SMILES: P(OC[C@H](O)COCC(OC)CCCCCCCCCCCCCCCCCCC)(OCCN)(O)=O
Compound: AM3102
SMILES: O=C(N[C@@H](CO)C)CCCCCCC/C=C\CCCCCCCC
Compound: Broussoflavan A
SMILES: O1C(C(O)C(O)C2=C1C(O)=C(C([C@]3(OC4=C(CC3)C=CC(O)=C4)[H])=C2)CC=C(C)C)(C)C
Compound: 15-hydroxy-9Z,12Z-Octadecadienoic acid
SMILES: OC(CCC)C/C=C\C/C=C\CCCCCCCC(O)=O
Compound: Methyldalbergin
SMILES: O1C=2C(C(C3=CC=CC=C3)=CC1=O)=CC(OC)=C(OC)C2
Compound: (13R,14R)-7-Labdene-13,14,15-triol
SMILES: OC(CCC1C2(C(C(CCC2)(C)C)CC=C1C)C)(C(O)CO)C
Compound: 3,4,5-trihydroxy-6-{[(3E)-4-(1-oxo-1H-isochromen-3-yl)but-3-en-1-yl]oxy}oxane-2-carboxylic acid
SMILES: O1C(OCC/C=C/C=2OC(=O)C=3C(C2)=CC=CC3)C(O)C(O)C(O)C1C(O)=O
Compound: 3alpha,7alpha,12alpha,16alpha-Tetrahydroxy-5beta-cholestan-26-oic 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])(C[C@@H](O)[C@@]2([C@@H](CCCC(C)C(O)=O)C)[H])[H])C
Compound: 3,4,5-trihydroxy-6-[(3-phenyloxiran-2-yl)methoxy]oxane-2-carboxylic acid
SMILES: O1C(C1C2=CC=CC=C2)COC3OC(C(O)C(O)C3O)C(O)=O
Compound: Agonandric acid
SMILES: OC(CCCCCCC(O)=O)C#C\C=C\CCCCCC
Compound: Pyranochromene
SMILES: O1C=2C=3[C@H](C[C@@H](OC3C=C(O)C2C[C@@H](O)[C@H]1C4=CC(O)=C(O)C=C4)O)C
Compound: 3,4,5-trihydroxy-6-{3-hydroxy-5-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy}oxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1OC2=CC(=CC(O)=C2)/C=C/C3=CC(O)=C(OC)C=C3)C(O)=O
Compound: 1-hydroxy-2-{9-hydroxy-2-oxo-2H,8H,9H-furo[2,3-h]chromen-8-yl}propan-2-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILES: O1C(C(OC(=O)/C=C/C2=CC=C(O)C=C2)(CO)C)C(O)C3=C1C=CC4=C3OC(=O)C=C4
Compound: 3beta,6alpha-dihydroxy-5alpha-cholesta-9(11),24-dien-23-one
SMILES: O[C@@H]1[C@@]2(C(C=3C(C4C(C(CC4)C(CC(=O)C=C(C)C)C)(CC3)C)C1)(CC[C@H](O)C2)C)[H]
Compound: 5-hydroxy-3-[(1E)-3-hydroxybut-1-en-1-yl]-1H-isochromen-1-one
SMILES: O1C(=CC2=C(C=CC=C2O)C1=O)/C=C/C(O)C
Compound: Annulatin
SMILES: O1C(C2=CC(O)=C(O)C(O)=C2)=C(OC)C(=O)C=3C1=CC(O)=CC3O
Compound: 3,5,4'-Trihydroxy-6,7,8,3'-tetramethoxyflavone
SMILES: O1C=2C(=C(O)C(OC)=C(OC)C2OC)C(=O)C(O)=C1C3=CC(OC)=C(O)C=C3
Compound: 2-hydroxy-6-(2-hydroxyphenoxy)-6-oxo-cis,cis-hexa-2,4-dienoate
SMILES: O\C(=C\C=C/C(=O)Oc1ccccc1O)C([O-])=O
Compound: 3'-Hydroxy-5,7,8,4'-tetramethoxy-4-phenylcoumarin
SMILES: O1C2=C(C(C3=CC(O)=C(OC)C=C3)=CC1=O)C(OC)=CC(OC)=C2OC
Compound: Kaempferol 3-O-sulfate
SMILES: S(OC1=C(OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC=C(O)C=C3)(O)(=O)=O
Compound: 3,7-octadienoylglycine
SMILES: O=C(NCC(O)=O)C\C=C\CCC=C
Compound: [5,7-dihydroxy-3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]oxidanesulfonic acid
SMILES: S(OC1C(COC=2C1=C(O)C=C(O)C2)C3=C(O)C=C(OC)C=C3)(O)(=O)=O
Compound: (-)-Amijiol
SMILES: O[C@@]12[C@](CCC=3[C@@](C1)(CCC3C(C)C)C)([C@H](O)CCC2=C)C
Compound: Gamma-glutamyl-Hydroxyproline
SMILES: O[C@@H]1C[C@H](N(C1)C(=O)CC[C@H](N)C(O)=O)C(O)=O
Compound: 17-phenyl-13E-heptadecenoic acid
SMILES: OC(=O)CCCCCCCCCCC/C=C/CCCC1=CC=CC=C1
Compound: 7-O-Methyltectorigenin 4'-O-gentiobioside
SMILES: O1C([C@H](O)C(O)C(O)[C@H]1OC2=CC=C(C=C2)C=3C(=O)C=4C(OC3)=CC(OC)=C(OC)C4O)CO[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO
Compound: (3R)-3,4-Dihydroxy-3-(hydroxymethyl)butanenitrile 4-glucoside
SMILES: O1C(C(O)C(O)C(O)C1OCC(O)(CO)CC#N)CO
Compound: Nanaomycin
SMILES: O1C(CC2=C(C1C)C(=O)C3=C(C2=O)C=CC=C3O)CC(O)=O
Compound: Dinklagin B
SMILES: O1C(C(O)CC2=C1C=C3OC(=CC(=O)C3=C2O)C4=CC=C(O)C=C4)(C)C
Compound: [2-hydroxy-5-(7-hydroxy-4-oxo-4H-chromen-2-yl)phenyl]oxidanesulfonic acid
SMILES: S(OC=1C=C(C=2OC3=C(C(=O)C2)C=CC(O)=C3)C=CC1O)(O)(=O)=O
Compound: 2,7-octadienoylglycine
SMILES: O=C(NCC(O)=O)\C=C\CCCC=C
Compound: 3,4,5-trihydroxy-6-{[1-(4-methoxyphenyl)-4-methyl-3-oxopentan-2-yl]oxy}oxane-2-carboxylic acid
SMILES: O1C(OC(CC2=CC=C(OC)C=C2)C(=O)C(C)C)C(O)C(O)C(O)C1C(O)=O
Compound: Neopellitorine A
SMILES: O=C(NCC(C)C)/C=C/C=C/CC#CC#CC
Compound: 6-methoxy-3-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol
SMILES: O1CC(CC=2C1=CC(O)=C(OC)C2)C3=CC=C(OC)C=C3
Compound: 2-[2-hydroxy-3-(3-hydroxyphenyl)propyl]benzene-1,3,5-triol
SMILES: OC(CC1=C(O)C=C(O)C=C1O)CC2=CC(O)=CC=C2
Compound: (2-{9-hydroxy-2-oxo-2H,8H,9H-furo[2,3-h]chromen-8-yl}-2-[(3-methylbut-2-enoyl)oxy]propoxy)sulfonic acid
SMILES: S(OCC(OC(=O)C=C(C)C)(C1OC2=C(C1O)C=3OC(=O)C=CC3C=C2)C)(O)(=O)=O
Compound: 3alpha,12alpha-Dihydroxy-6-oxo-5beta-chol-7-en-24-oic Acid
SMILES: O[C@@H]1[C@]2([C@](C=3[C@@]([C@@]4([C@@](C[C@H](O)CC4)(C(=O)C3)[H])C)(C1)[H])(CC[C@@]2([C@@H](CCC(O)=O)C)[H])[H])C
Compound: (5'-(but-3-en-1-yn-1-yl)-[2,2'-bithiophen]-5-yl)methanol
SMILES: S1C(C=2SC(=CC2)C#CC=C)=CC=C1CO
Compound: Matteuorien
SMILES: O1C=2C(=C(O)C(=C(O)C2C)C)C(=O)C=C1C3=CC=CC=C3
Compound: 2-{3-[(3,3-dimethyloxiran-2-yl)methyl]-4,6-dihydroxy-2-methoxyphenyl}acetic acid
SMILES: O1C(C1CC2=C(OC)C(=C(O)C=C2O)CC(O)=O)(C)C
Compound: 3,6-octadienoylglycine
SMILES: O=C(NCC(O)=O)C/C=C/C/C=C/C
Compound: 3-(3,4-dimethoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4,7-diol
SMILES: O1CC(C(O)C2=C1C=C(O)C=C2)C3=CC(OC)=C(OC)C=C3
Compound: 2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-(4-hydroxy-3-methylbut-2-en-1-yl)-4H-chromen-4-one
SMILES: O1C2=C(C(O)=C(CC=C(CO)C)C(O)=C2)C(=O)C=C1C3=C(O)C=C(O)C=C3
Compound: 6,8-dihydroxy-2-methyl-2-(4-methylpent-3-en-1-yl)-2H-chromene-5-carboxylic acid
SMILES: O1C(CCC=C(C)C)(C=CC=2C1=C(O)C=C(O)C2C(O)=O)C
Compound: N-[(3a,5b,7a,12a)-3,7-dihydroxy-24-oxo-12-(sulfooxy)cholan-24-yl]-Glycine
SMILES: S(O[C@@H]1[C@]2(C(C3C([C@@]4([C@](CC3O)(C[C@H](O)CC4)[H])C)C1)CC[C@@]2([C@@H](CCC(=O)NCC(O)=O)C)[H])C)(O)(=O)=O
Compound: 6-{3-[2-(3,5-dihydroxyphenyl)ethyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1OC=2C=C(CCC3=CC(O)=CC(O)=C3)C=CC2)C(O)=O
Compound: CAY10408
SMILES: OC(C1(CCC1)CCC)CC=CC2C(C(=O)CC2O)CC=CCCCC(O)=O
Compound: 7-hydroxyoct-7-enoylglycine
SMILES: O=C(NCC(O)=O)CCCCCC(O)=C
Compound: 17-phenyl trinor Prostaglandin A2
SMILES: O=C1[C@@H]([C@H](C=C1)/C=C/[C@@H](O)CCC2=CC=CC=C2)C/C=C\CCCC(O)=O
Compound: Dihomoursodeoxycholic acid
SMILES: O[C@@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCCCC(O)=O)C)[H])(CC[C@@]2([C@@]4([C@](C1)(C[C@H](O)CC4)[H])C)[H])C)[H])[H]
Compound: Cabbage identification factor 2
SMILES: S1CC(N2C3=NC=4C(C3=CN=C12)=CC=CC4)C(=O)NCC(O)=O
Compound: [3-(3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]oxidanesulfonic acid
SMILES: S(OC=1C=C(C2OC3=C(CC2O)C=CC(O)=C3)C=CC1)(O)(=O)=O
Compound: 4,4-Dimethyl-5a-cholesta-8,24-dien-3-b-ol
SMILES: O[C@@H]1C([C@]2([C@@](C3=C([C@]4([C@@](C(CC4)[C@@H](CCC=C(C)C)C)(CC3)C)[H])CC2)(CC1)C)[H])(C)C
Compound: Dihomomurideoxycholic acid
SMILES: O[C@H]1[C@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CCCCC(O)=O)C)[H])(CC3)C)[H])(C1)[H])[H])(CC[C@@H](O)C2)C)[H]
Compound: Dictyolene
SMILES: O[C@H]1[C@]2([C@](CC[C@H]1C(CCC=C(C)C)C)(C)C=CC=C2C)[H]
Compound: 7-phenyl heptanoic acid
SMILES: OC(=O)CCCCCCC1=CC=CC=C1
Compound: 17,20-dimethyl Prostaglandin F1alpha
SMILES: OC1C(C(C(O)C1)/C=C/C(O)CC(CCCC)C)CCCCCCC(O)=O
Compound: 5-((8Z,11Z)-heptadeca-8,11-dien-1-yl)resorcinol
SMILES: OC1=CC(CCCCCCC/C=C\C/C=C\CCCCC)=CC(O)=C1
Compound: (2,4,5-trichlorophenoxy)acetate
SMILES: [O-]C(=O)COc1cc(Cl)c(Cl)cc1Cl
Compound: Catechin 5,7,4'-trimethyl ether
SMILES: O1[C@@H]([C@@H](O)CC2=C1C=C(OC)C=C2OC)C3=CC(O)=C(OC)C=C3
Compound: Mesquitol-4alpha-ol 8-methyl ether
SMILES: O1[C@@H]([C@@H](O)[C@H](O)C2=C1C(OC)=C(O)C=C2)C3=CC(O)=C(O)C=C3
Compound: (2E)-3-(2-hydroxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
SMILES: O(C1=CC=C(C(=O)\C=C\C=2C(O)=CC=CC2)C=C1)C
Compound: 8-(2-hydroxypropan-2-yl)-2-oxo-2H,8H,9H-furo[2,3-h]chromen-9-yl 3-methylbut-2-enoate
SMILES: O1C(C(OC(=O)C=C(C)C)C2=C1C=CC3=C2OC(=O)C=C3)C(O)(C)C
Compound: 12-oxo-dodeca-5,8,10-trienoic acid
SMILES: OC(=O)CCC/C=C\C/C=C\C=C\C=O
Compound: 6-hydroxy-4-methyl-2-oxo-2H-chromen-7-yl acetate
SMILES: O1C=2C(C(=CC1=O)C)=CC(O)=C(OC(=O)C)C2
Compound: Catechin 3-O-alpha-L-rhamnoside
SMILES: O([C@@H]1OC([C@H](O)C(O)[C@@H]1O)C)[C@@H]2[C@H](OC=3C(C2)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4
Compound: 13,14-dihydro-15(R)-Prostaglandin E1
SMILES: OC1C(C(CCCCCCC(O)=O)C(=O)C1)CCC(O)CCCCC
Compound: (5-hydroxy-7-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)oxidanesulfonic acid
SMILES: S(OC1CC(OC=2C1=C(O)C=C(OC)C2)(C)C)(O)(=O)=O
Compound: 6-[4-(2-carboxyethyl)-3-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1OC2=CC(O)=C(C=C2)CCC(O)=O)C(O)=O
Compound: 2,4,6-triaminotoluene
SMILES: Cc1c(N)cc(N)cc1N
Compound: Schinifoline
SMILES: O=C1C=C(N(C=2C1=CC=CC2)C)CCCCCCC
Compound: Wharangin
SMILES: O1C2=C(C(O)=CC=3OCOC23)C(=O)C(OC)=C1C4=CC(O)=C(O)C=C4
Compound: 8-[3]-ladderane-1-octanol
SMILES: OCCCCCCCCC1CC2C3C(C4C3CC4)C2CC1
Compound: 1b,3a,7b-Trihydroxy-5b-cholanoic acid
SMILES: OC1C2C3[C@@](C(CC3)[C@H](O)CCCC(O)=O)(CCC2[C@@]4(C(C1)C[C@H](O)C[C@H]4O)C)C
Compound: 3-(5-hydroxy-2,2-dimethyl-2H-chromen-6-yl)-1-(4-hydroxyphenyl)propan-1-one
SMILES: O1C(C=CC2=C1C=CC(=C2O)CCC(=O)C3=CC=C(O)C=C3)(C)C
Compound: [5,6,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]oxidanesulfonic acid
SMILES: S(OC1C(OC2=C(C1=O)C(O)=C(O)C(O)=C2)C3=CC(OC)=C(O)C=C3)(O)(=O)=O
Compound: 1,3-DIDEACETYL-7-DEACETOXY-7-OXOKHIVORIN
SMILES: O1C23[C@]4(C([C@@]5(C(CC4=O)C([C@H](O)C[C@@H]5O)(C)C)C)CC[C@]2([C@@H](OC(=O)C13)C=6C=COC6)C)C
Compound: 2-[(E)-2-[3,5-dihydroxy-4-(3-methylbut-2-en-1-yl)phenyl]ethenyl]benzene-1,3,5-triol
SMILES: OC1=C(CC=C(C)C)C(O)=CC(=C1)/C=C/C2=C(O)C=C(O)C=C2O
Compound: 2-(4-methoxy-1-benzofuran-5-yl)-2-oxoacetic acid
SMILES: O1C2=C(C(OC)=C(C=C2)C(=O)C(O)=O)C=C1
Compound: 2E,4E,6E,12E-Tetradecatetraene-8,10-diynoic acid
SMILES: OC(=O)/C=C/C=C/C=C/C#CC#C\C=C\C
Compound: 2,4,6-trichloroanisole
SMILES: COc1c(Cl)cc(Cl)cc1Cl
Compound: (2S)-5,7,4'-Trihydroxy-2'-methoxy-8-prenyl-5'-(1,1-dimethylallyl)flavanone
SMILES: O1[C@](C2=CC(C(C)(C)C=C)=C(O)C=C2OC)(CC(=O)C=3C1=C(CC=C(C)C)C(O)=CC3O)[H]
Compound: [2,6-dihydroxy-4-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]oxidanesulfonic acid
SMILES: S(OC=1C(O)=CC(C2OC=3C(CC2O)=C(O)C=C(O)C3)=CC1O)(O)(=O)=O
Compound: Geijerone
SMILES: O=C1C[C@H]([C@@](CC1)(C)C=C)C(C)=C
Compound: 2-(5-((3Z,13Z)-eicosa-3,13-dien-1-yl)furan-2-yl)-ethanoic acid
SMILES: O1C(CC/C=C\CCCCCCCC/C=C\CCCCCC)=CC=C1CC(O)=O
Compound: 5,7,4'-Trihydroxy-3'-methoxy-6,8-di-C-methylflavanone
SMILES: O1C(CC(=O)C=2C1=C(C(O)=C(C2O)C)C)C3=CC(OC)=C(O)C=C3
Compound: Dihomohyodeoxycholic acid
SMILES: O[C@@H]1[C@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CCCCC(O)=O)C)[H])(CC3)C)[H])(C1)[H])[H])(CC[C@@H](O)C2)C)[H]
Compound: 5,6,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one
SMILES: O1C(CC(=O)C2=C1C=C(O)C(O)=C2O)C3=CC(OC)=C(O)C=C3
Compound: 7,4',5'-Trihydroxy-5,2'-oxido-4-phenylcoumarin
SMILES: O1C=2C3=C(C=4C1=CC(O)=C(O)C4)C=C(OC3=CC(=O)C2)O
Compound: Histidinyl-Threonine
SMILES: OC(C(NC(=O)C(N)CC=1NC=NC1)C(O)=O)C
Compound: 3'-Hydroxy-5,7,4'-trimethoxy-4-phenylcoumarin
SMILES: O1C2=C(C(C3=CC(O)=C(OC)C=C3)=CC1=O)C(OC)=CC(OC)=C2
Compound: (2R-cis)-2-(2,5-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
SMILES: O1[C@@]([C@H](O)CC=2C1=CC(O)=CC2O)(C3=C(O)C=CC(O)=C3)[H]
Compound: 1-(2-methoxy-13-methyl-6Z-tetradecenyl)-sn-glycero-3-phosphoserine
SMILES: P(OC[C@H](O)COCC(OC)CCC/C=C\CCCCCC(C)C)(OC[C@H](N)C(O)=O)(O)=O
Compound: (-)-Isoamijiol
SMILES: O[C@@]12[C@](CCC=3[C@@](C1)(CCC3C(C)C)C)(CC[C@H](O)C2=C)C
Compound: 3-[4-hydroxy-3-(4-hydroxy-3-methylbut-2-en-1-yl)phenyl]prop-2-enoic acid
SMILES: OC1=C(CC=C(CO)C)C=C(C=C1)C=CC(O)=O
Compound: 5-[(3-hydroxy-4-methoxyphenyl)methyl]oxolan-2-one
SMILES: O1C(CCC1=O)CC2=CC(O)=C(OC)C=C2
Compound: 1-(3-phenyloxiran-2-yl)ethan-1-ol
SMILES: O1C(C1C2=CC=CC=C2)C(O)C
Compound: 5,9,17-hexacosatrienoic acid
SMILES: OC(=O)CCC\C=C\CC\C=C\CCCCCC\C=C\CCCCCCCC
Compound: 6-[1-(3,4-dihydroxyphenyl)-3-(4-methoxy-1-benzofuran-5-yl)-1,3-dioxopropan-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1C(O)=O)C(C(=O)C2=C(OC)C3=C(OC=C3)C=C2)C(=O)C4=CC(O)=C(O)C=C4
Compound: 5beta-Chola-3,11-dien-24-oic Acid
SMILES: OC(=O)CC[C@H]([C@@]1([C@@]2([C@]([C@]3([C@@]([C@@]4([C@](CC3)(C=CCC4)[H])C)(C=C2)[H])[H])(CC1)[H])C)[H])C
Compound: 1-hydroxy-4-(4-hydroxy-3-methoxyphenyl)but-3-en-2-one
SMILES: O(C=1C=C(C=CC1O)C=CC(=O)CO)C
Compound: ferulic acid
SMILES: [H]C(=CC1=CC=C(O)C(OC)=C1)C(O)=O
Compound: 2-(3-hydroxy-4,5-dimethoxyphenyl)-4H-chromen-4-one
SMILES: O1C(C=2C=C(OC)C(OC)=C(O)C2)=CC(=O)C=3C1=CC=CC3
Compound: 4-hydroxy-5-(3-methoxyphenyl)pentanoic acid
SMILES: OC(CC1=CC(OC)=CC=C1)CCC(O)=O
Compound: Valyl-Gamma-glutamate
SMILES: O=C(NC(=O)CCC(N)C(O)=O)C(N)C(C)C
Compound: 3beta,5alpha-dihydroxycholesta-7,9(11)-dien-6-one
SMILES: O[C@]12[C@@](C=3C([C@]4([C@@]([C@](CC4)([C@@H](CCCC(C)C)C)[H])(CC3)C)[H])=CC1=O)(CC[C@H](O)C2)C
Compound: 6-(2,4-dihydroxyphenyl)-2-{3-[3-(2,4-dihydroxyphenyl)propanoyl]-2,6-dihydroxyphenyl}-6-hydroxy-4-methylcyclohex-3-ene-1-carboxylic acid
SMILES: OC1(C(C(C=C(C1)C)C=2C(O)=C(C=CC2O)C(=O)CCC3=C(O)C=C(O)C=C3)C(O)=O)C4=C(O)C=C(O)C=C4
Compound: delta18-13-NeuroF
SMILES: O1C(CC(O)C1C/C=C\C/C=C\C/C=C\CCC(O)=O)C(O)/C=C/C(O)CC
Compound: Thonningine B
SMILES: O1C2=C(C(OC)=C3C(OC(=O)C(=C3O)C4=CC=C(OC)C=C4)=C2OC)C=C1C(C)=C
Compound: 3-(3-hydroxy-5-methoxyphenyl)propanoic acid
SMILES: O(C1=CC(CCC(O)=O)=CC(O)=C1)C
Compound: {4-[2,3-dioxo-3-(2,4,6-trihydroxyphenyl)propyl]phenyl}oxidanesulfonic acid
SMILES: S(OC1=CC=C(CC(=O)C(=O)C2=C(O)C=C(O)C=C2O)C=C1)(O)(=O)=O
Compound: 2,4,6-trihydroxytoluene
SMILES: Cc1c(O)cc(O)cc1O
Compound: 9,13-dihydroxy-10-octadecenoic acid
SMILES: OC(CCCCC)C\C=C\C(O)CCCCCCCC(O)=O
Compound: Ginsenoyne B
SMILES: ClC(CCCCCC=C)C(O)CC#CC#CC(O)C=C
Compound: OS-PA
SMILES: P(OC[C@H](OC(=O)CCC(O)=O)COC(=O)CCCCCCC/C=C\CCCCCCCC)(O)(O)=O
Compound: (8-{2-[(3-methylbut-2-enoyl)oxy]propan-2-yl}-2-oxo-2H,8H,9H-furo[2,3-h]chromen-9-yl)oxidanesulfonic acid
SMILES: S(OC1C(OC2=C1C=3OC(=O)C=CC3C=C2)C(OC(=O)C=C(C)C)(C)C)(O)(=O)=O
Compound: 2-(2,3-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3,6-dimethoxy-3,4-dihydro-2H-1-benzopyran-4-one
SMILES: O1C(C(OC)C(=O)C2=C1C=C(O)C(OC)=C2O)C3=C(O)C(O)=C(OC)C=C3
Compound: 2-(3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
SMILES: O1C(C(O)CC=2C1=CC(O)=CC2O)C3=CC(OC)=CC=C3
Compound: 12-octadecynoic acid
SMILES: OC(=O)CCCCCCCCCCC#CCCCCC
Compound: Hookerianin
SMILES: O1C(C=C(C=2C=3OC(=CC(=O)C3C(OC)=CC2OC)C4=CC=CC=C4)C1=O)(C)C
Compound: 2-[3-(3,5-dihydroxyphenyl)-2-hydroxypropyl]benzene-1,3,5-triol
SMILES: OC(CC1=C(O)C=C(O)C=C1O)CC2=CC(O)=CC(O)=C2
Compound: (2E)-3-(3,4-dihydroxyphenyl)-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]prop-2-enimidic acid
SMILES: OC(CNC(=O)/C=C/C1=CC(O)=C(O)C=C1)C2=CC=C(O)C=C2
Compound: 5,2',3'-Trihydroxy-3,7,8-trimethoxyflavone
SMILES: O1C2=C(C(=O)C(OC)=C1C3=C(O)C(O)=CC=C3)C(O)=CC(OC)=C2OC
Compound: 6,8-Di-C-methylkaempferol 3,7-dimethyl ether
SMILES: O1C2=C(C(O)=C(C(OC)=C2C)C)C(=O)C(OC)=C1C3=CC=C(O)C=C3
Compound: 5,7-dihydroxy-2-(3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one
SMILES: O1C(CC(=O)C=2C1=CC(O)=CC2O)C3=CC(OC)=CC=C3
Compound: (2-hydroxy-2-{9-[(3-methylbut-2-enoyl)oxy]-2-oxo-2H,8H,9H-furo[2,3-h]chromen-8-yl}propoxy)sulfonic acid
SMILES: S(OCC(O)(C1OC2=C(C1OC(=O)C=C(C)C)C=3OC(=O)C=CC3C=C2)C)(O)(=O)=O
Compound: 8-Isoquinoline methanamine (hydrochloride)
SMILES: Cl.Cl.N1=CC=2C(CN)=CC=CC2C=C1
Compound: {[4-(4-hydroxy-3-methoxyphenyl)butan-2-yl]oxy}sulfonic acid
SMILES: S(OC(CCC1=CC(OC)=C(O)C=C1)C)(O)(=O)=O
Compound: Tetrahydrofurfuryl cinnamate
SMILES: O1C(CCC1)COC(=O)/C=C/C2=CC=CC=C2
Compound: 3-methyl-hexadecanedioic acid
SMILES: OC(=O)CC(CCCCCCCCCCCCC(O)=O)C
Compound: PC(2:0/16:0)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCCCCCCCCCC)COC(=O)C)([O-])=O
Compound: delta14-9-PhytoF
SMILES: O1C(C(O)CC1C(O)/C=C/C(O)CC)CCCCCCCC(O)=O
Compound: 2,4,6-trioxoheptanoate
SMILES: CC(=O)CC(=O)CC(=O)C([O-])=O
Compound: 1-(2-methoxy-14-methyl-pentadecanyl)-sn-glycero-3-phosphoethanolamine
SMILES: P(OC[C@H](O)COCC(OC)CCCCCCCCCCCC(C)C)(OCCN)(O)=O
Compound: 3,5,7-trihydroxy-2-(1-hydroxy-3-methoxy-4-oxocyclohex-2-en-1-yl)-4H-chromen-4-one
SMILES: OC1(CCC(=O)C(OC)=C1)C=2OC=3C(C(=O)C2O)=C(O)C=C(O)C3
Compound: 7-undecynoic acid
SMILES: OC(=O)CCCCCC#CCCC
Compound: 7-hydroxy-10-heptadecen-8-ynoic acid
SMILES: OC(CCCCCC(O)=O)C#CCCCCCCCC
Compound: 3,4,5-trihydroxy-6-{[5-(4-methoxyphenyl)-2-methyl-3-oxopentan-2-yl]oxy}oxane-2-carboxylic acid
SMILES: O1C(OC(C(=O)CCC2=CC=C(OC)C=C2)(C)C)C(O)C(O)C(O)C1C(O)=O
Compound: 16:4(2E,4E,8E,10E)(7Me[R],9Me,14Me[R])
SMILES: OC(=O)\C=C\C=C\C[C@H](\C=C(\C=C\CC[C@@H](CC)C)/C)C
Compound: 5,3'-Dihydroxy-6,7,4',5'-tetramethoxyflavanone
SMILES: O1C(CC(=O)C=2C1=CC(OC)=C(OC)C2O)C=3C=C(OC)C(OC)=C(O)C3
Compound: HDOPA
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@](C1)([C@H](CC3)C(=O)C(O)=O)C)[H])(CCC=4[C@@]2(CCC(=O)C4)C)[H])[H]
Compound: 4-octenoylglycine
SMILES: O=C(NCC(O)=O)CC/C=C/CCC
Compound: Catechin 5,7,3'-trimethyl ether
SMILES: O1[C@@H]([C@@H](O)CC2=C1C=C(OC)C=C2OC)C3=CC(OC)=C(O)C=C3
Compound: (3S)-3',7-dihydroxy-2',4',5',8-tetramethoxyisoflavan
SMILES: O1C[C@@](CC2=C1C(OC)=C(O)C=C2)(C=3C(OC)=C(O)C(OC)=C(OC)C3)[H]
Compound: [3-(6,7-dihydroxy-4-oxo-4H-chromen-2-yl)phenyl]oxidanesulfonic acid
SMILES: S(OC=1C=C(C=2OC=3C(C(=O)C2)=CC(O)=C(O)C3)C=CC1)(O)(=O)=O
Compound: N-Hexadecyl-L-hydroxyproline
SMILES: O[C@@H]1C[C@H](N(C1)CCCCCCCCCCCCCCCC)C(O)=O
Compound: 6-(4-ethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1OC2=CC=C(C=C2)CC)C(O)=O
Compound: 2-{9-hydroxy-2-oxo-2H,8H,9H-furo[2,3-h]chromen-8-yl}propan-2-yl acetate
SMILES: O1C(C(OC(=O)C)(C)C)C(O)C2=C1C=CC3=C2OC(=O)C=C3
Compound: 2-{[(3,4-dihydroxy-5-methoxyphenyl)(hydroxy)methylidene]amino}acetic acid
SMILES: O(C1=CC(=CC(O)=C1O)C(=O)NCC(O)=O)C
Compound: 3-(3,4-dimethoxyphenyl)prop-2-enoic acid
SMILES: O(C1=C(OC)C=CC(=C1)C=CC(O)=O)C
Compound: 5-Hydroxy-7,2',5'-trimethoxyflavone
SMILES: O1C(C2=C(OC)C=CC(OC)=C2)=CC(=O)C=3C1=CC(OC)=CC3O
Compound: MAM2201 N-(4-hydroxypentyl) metabolite
SMILES: FCC(O)CCCN1C=2C(C(=C1)C(=O)C=3C=4C(C(=CC3)C)=CC=CC4)=CC=CC2
Compound: Tectorigenin 7-sulfate
SMILES: S(OC1=C(OC)C(O)=C2C(OC=C(C2=O)C3=CC=C(O)C=C3)=C1)(O)(=O)=O
Compound: 3-(3-hydroxy-4,5-dimethoxyphenyl)prop-2-enoic acid
SMILES: O(C=1C(OC)=C(O)C=C(C1)C=CC(O)=O)C
Compound: 7-hydroxy-5-methoxy-2-(4-methoxyphenyl)-4H-chromen-4-one
SMILES: O1C2=C(C(OC)=CC(O)=C2)C(=O)C=C1C3=CC=C(OC)C=C3
Compound: N-(3-aminopropyl)-3-(3,4-dihydroxyphenyl)propanimidic acid
SMILES: O=C(NCCCN)CCC1=CC(O)=C(O)C=C1
Compound: (25S)-5alpha-cholestan-3beta,6alpha,8beta,15alpha,16beat,26-hexol
SMILES: O[C@]12[C@]3([C@@]([C@]([C@@H](O)[C@@H]3O)([C@@H](CCC[C@@H](CO)C)C)[H])(CC[C@@]1([C@@]4([C@@]([C@@H](O)C2)(C[C@@H](O)CC4)[H])C)[H])C)[H]
Compound: 24-isopropenyl-22E-dehydrocholesterol
SMILES: O[C@@H]1CC=2[C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@H](C)/C=C/C(C(C)C)C(C)=C)[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C
Compound: 2,2-dimethyl-2H-chromene-5,7-diol
SMILES: O1C(C=CC=2C1=CC(O)=CC2O)(C)C
Compound: 6-C-Methylmyricetin 3,4'-dimethyl ether
SMILES: O1C2=C(C(O)=C(C(O)=C2)C)C(=O)C(OC)=C1C3=CC(O)=C(OC)C(O)=C3
Compound: Muricin A
SMILES: O1[C@@](CC[C@H]1CCCCCCCCCC[C@@H](O)CC2=C[C@@H](OC2=O)C)([C@@H](O)CCCCCCC(O)C(O)CCCCC)[H]
Compound: Hydroxyl frovatriptan
SMILES: OC=1C=2NC3C(CC(NC)CC3)C2C=C(C1)C(=O)N
Compound: Prosogerin B
SMILES: O1C2=C(OC1)C=CC(=C2)/C=C/C(=O)C3=CC(OC)=C(O)C=C3O
Compound: 2,4-diamino-6-hydroxylaminotoluene
SMILES: Cc1c(N)cc(N)cc1NO
Compound: 5-Phenyl-1-pentanol
SMILES: OCCCCCC1=CC=CC=C1
Compound: 4-Methoxybenzyl phenylacetate
SMILES: O(CC1=CC=C(OC)C=C1)C(=O)CC2=CC=CC=C2
Compound: 1-Cyclohexene-1-acrylic acid, 2,6,6-trimethyl-3-oxo-
SMILES: O=C1CCC(C(=C1C)C=CC(O)=O)(C)C
Compound: 2-hydroxy-3,4-diphenylpentanedioic acid
SMILES: OC(C(C(C1=CC=CC=C1)C(O)=O)C2=CC=CC=C2)C(O)=O
Compound: Retreversine
SMILES: O1CCN(CC1)C2=CC=C(NC3=NC(NC4CCCCC4)=NC=5N=CNC35)C=C2
Compound: 2-[4,6-dihydroxy-2-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]acetic acid
SMILES: O(C1=C(CC=C(C)C)C(O)=CC(O)=C1CC(O)=O)C
Compound: Pendulone
SMILES: O1CC(CC2=C1C=C(O)C=C2)C=3C(=O)C(OC)=C(OC)C(=O)C3
Compound: {[3-(4-methoxyphenyl)oxiran-2-yl]methoxy}sulfonic acid
SMILES: S(OCC1OC1C2=CC=C(OC)C=C2)(O)(=O)=O
Compound: 23,24-dihydro-5alpha-calystanol
SMILES: O[C@@H]1C[C@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](C[C@@H]5[C@H]([C@@H]5C)C(C)C)C)[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C)[H]
Compound: 5,7,3',5'-Tetrahydroxy-6-methylflavanone
SMILES: O1C(CC(=O)C2=C1C=C(O)C(=C2O)C)C3=CC(O)=CC(O)=C3
Compound: 2,4-diamino-6-nitrotoluene
SMILES: Cc1c(N)cc(N)cc1[N+]([O-])=O
Compound: 4-methyl-5-carboxyethyl-2-furanpentanoic acid
SMILES: O1C(CCCCC(O)=O)=CC(=C1CCC(O)=O)C
Compound: (Z)-1-(3-hydroxyphenyl)nonadec-9-en-2-one
SMILES: O=C(CCCCCC/C=C\CCCCCCCCC)CC1=CC(O)=CC=C1
Compound: 11-epi-11-J4-NeuroP
SMILES: O=C1[C@H]([C@@H](CCC(O)=O)C=C1)/C=C/[C@H](O)C/C=C\C/C=C/C/C=C\CC
Compound: 4-[3-(3,4-dihydroxyphenyl)-2-hydroxypropyl]benzene-1,2,3,5-tetrol
SMILES: OC(CC1=C(O)C(O)=C(O)C=C1O)CC2=CC(O)=C(O)C=C2
Compound: Dihomocholic 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](CCCCC(O)=O)C)[H])[H])C
Compound: 2,5-Dihydroxy-7-methoxy-8-methylflavanone
SMILES: O1C(O)(CC(=O)C2=C1C(=C(OC)C=C2O)C)C3=CC=CC=C3
Compound: 31-hydroxy-4Z,18Z,29E-tritriacontatrien-2,32-diynoic acid
SMILES: OC(\C=C\CCCCCCCCC/C=C\CCCCCCCCCCCC/C=C\C#CC(O)=O)C#C
Compound: {4-[3-(3,5-dihydroxyphenyl)oxiran-2-yl]phenyl}oxidanesulfonic acid
SMILES: S(OC1=CC=C(C2OC2C3=CC(O)=CC(O)=C3)C=C1)(O)(=O)=O
Compound: Euchrestaflavanone A
SMILES: O1[C@@H](CC(=O)C=2C1=C(CC=C(C)C)C(O)=CC2O)C3=CC(=C(O)C=C3)CC=C(C)C
Compound: 7,8,4'-Trihydroxy-3-methoxyflavone
SMILES: O1C2=C(C(=O)C(OC)=C1C3=CC=C(O)C=C3)C=CC(O)=C2O
Compound: 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(3-hydroxy-2-methyl-4-oxobutan-2-yl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid
SMILES: S(C(C(O)C=O)(C)C)CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O
Compound: 6-({3-[(1E)-but-1-en-1-yl]-6-hydroxy-1-oxo-1H-isochromen-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(OC=2C3=C(C=CC2O)C(OC(=C3)/C=C/CC)=O)C(O)C(O)C(O)C1C(O)=O
Compound: Lansamide 3
SMILES: OC1N(C(=O)C(O)C(C1C2=CC=CC=C2)C3=CC=CC=C3)C
Compound: 17-trifluoromethylphenyl-13,14-dihydro trinor Prostaglandin F1alpha
SMILES: FC(F)(F)C=1C=C(CC[C@H](O)CC[C@@H]2[C@H]([C@@H](O)C[C@H]2O)CCCCCCC(O)=O)C=CC1
Compound: Trillenogenin
SMILES: O1[C@@]2([C@@](C3=C([C@]4([C@@]([C@@]5(C(=CC4)C[C@@H](O)C[C@H]5O)C)(CC3)[H])[H])C2=O)([C@@H]([C@]16OC[C@@H](C(O)C6O)C)CO)[H])[H]
Compound: Galanal A
SMILES: O[C@@H]1[C@]2([C@@]([C@@]3([C@](C(CCC3)(C)C)(CC2)[H])C)(CC=C(C1)C=O)[H])C=O
Compound: 3-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)oxirane-2-carboxylic acid
SMILES: O1C(C1C(O)=O)C=2C(OC)=C(OC)C=3OCOC3C2
Compound: Isotrinerviol
SMILES: O[C@H]1C[C@@]2([C@]3([C@@](CC2)(C(=CCC[C@@H](CCC1=C3C)C)C)[H])[H])C
Compound: 3-hydroxy-5-methoxy-4-(sulfooxy)benzoic acid
SMILES: S(OC=1C(OC)=CC(=CC1O)C(O)=O)(O)(=O)=O
Compound: 2',3',4'-Trihydroxyacetophenone
SMILES: OC1=C(C=CC(O)=C1O)C(=O)C
Compound: [2-(acetyloxy)-2-(9-{[(2E)-2-methylbut-2-enoyl]oxy}-2-oxo-2H,8H,9H-furo[2,3-h]chromen-8-yl)propoxy]sulfonic acid
SMILES: S(OCC(OC(=O)C)(C1OC2=C(C1OC(=O)/C(/C)=C/C)C=3OC(=O)C=CC3C=C2)C)(O)(=O)=O
Compound: Dihydroxymelphalan
SMILES: OCCN(C1=CC=C(C[C@H](N)C(O)=O)C=C1)CCO
Compound: 2'-Hydroxy-7-methoxy-4',5'-methylenedioxyflavan
SMILES: O1[C@@](CCC2=C1C=C(OC)C=C2)(C3=CC=4OCOC4C=C3O)[H]
Compound: 3-nonenoylglycine
SMILES: O=C(NCC(O)=O)C\C=C\CCCCC
Compound: Ortin-4alpha-ol 8-methyl ether
SMILES: O1[C@@H]([C@@H](O)[C@H](O)C2=C1C(OC)=C(O)C=C2)C3=CC=C(O)C=C3
Compound: Helicallenal
SMILES: O=C\C(=C\CC\C(=C\C\C=C(\C1CCC(=CC1)C)/C)\C)\C
Compound: 5,7,8-trihydroxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one
SMILES: O1C(CC(=O)C2=C1C(O)=C(O)C=C2O)C3=CC=C(OC)C=C3
Compound: DG(8:0/0:0/19:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCC)C[C@H](O)COC(=O)CCCCCCC
Compound: Kanzonol L
SMILES: O1C(C=CC=2C1=C(C=3C(=O)C=4C(OC3)=C(C(O)=C(C4O)CC=C(C)C)CC=C(C)C)C=CC2O)(C)C
Compound: 5-hydroxy-2H-chromen-2-one
SMILES: O1C=2C(=C(O)C=CC2)C=CC1=O
Compound: 2,4-dichloro-3-oxoadipate(2-)
SMILES: [O-]C(=O)CC(Cl)C(=O)C(Cl)C([O-])=O
Compound: [5,7-dihydroxy-2-(3-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]oxidanesulfonic acid
SMILES: S(OC1C(OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(OC)=CC=C3)(O)(=O)=O
Compound: 5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-7-methoxy-8-methyl-4H-chromen-4-one
SMILES: O1C2=C(C(=O)C(C3=CC(OC)=C(O)C=C3)=C1)C(O)=CC(OC)=C2C
Compound: 3-(3,4-dimethoxyphenyl)-5-hydroxy-7-methoxy-8-methyl-4H-chromen-4-one
SMILES: O1C2=C(C(=O)C(C3=CC(OC)=C(OC)C=C3)=C1)C(O)=CC(OC)=C2C
Compound: 6-[2-(2H-1,3-benzodioxol-5-yl)-2-hydroxyethyl]-4-methoxy-5,6-dihydro-2H-pyran-2-one
SMILES: O1C(CC(O)C2=CC=3OCOC3C=C2)CC(OC)=CC1=O
Compound: 3,4,5-trihydroxy-6-[(2-{7-oxo-2H,3H,7H-furo[3,2-g]chromen-2-yl}propan-2-yl)oxy]oxane-2-carboxylic acid
SMILES: O(C(C1OC2=C(C1)C=C3C(OC(=O)C=C3)=C2)(C)C)C4OC(C(O)C(O)C4O)C(O)=O
Compound: 16a-Hydroxyprednisolone
SMILES: O[C@]1([C@@]2([C@]([C@]3([C@]([C@H](O)C2)([C@@]4(C(CC3)=CC(=O)C=C4)C)[H])[H])(C[C@@H]1O)[H])C)CC(O)=O
Compound: [(3-phenyloxiran-2-yl)methoxy]sulfonic acid
SMILES: S(OCC1OC1C2=CC=CC=C2)(O)(=O)=O
Compound: 2,5-dihydroxy-4-(2-hydroxyphenyl)-5-(methylamino)-3-phenylpentanoic acid
SMILES: OC(NC)C(C(C(O)C(O)=O)C1=CC=CC=C1)C=2C(O)=CC=CC2
Compound: {3-[3-(3,4-dihydroxyphenyl)-3-oxopropyl]phenyl}oxidanesulfonic acid
SMILES: S(OC=1C=C(CCC(=O)C2=CC(O)=C(O)C=C2)C=CC1)(O)(=O)=O
Compound: 2-{[hydroxy(2,3,4,6-tetrahydroxyphenyl)methylidene]amino}acetic acid
SMILES: OC1=C(C(O)=CC(O)=C1O)C(=O)NCC(O)=O
Compound: 4-hydroxy-5-(3,4,5-trihydroxyphenyl)pentanoic acid
SMILES: OC(CC1=CC(O)=C(O)C(O)=C1)CCC(O)=O
Compound: 3-(3,4-dihydroxyphenyl)-1-(2-hydroxy-4,6-dimethoxyphenyl)propan-1-one
SMILES: O(C=1C(C(=O)CCC2=CC(O)=C(O)C=C2)=C(O)C=C(OC)C1)C
Compound: 1-(2H-1,3-benzodioxol-5-yl)-3-hydroxy-3-(4-methoxy-1-benzofuran-5-yl)propan-1-one
SMILES: OC(C1=C(OC)C2=C(OC=C2)C=C1)CC(=O)C3=CC=4OCOC4C=C3
Compound: 11-F4-NeuroP
SMILES: OC1C(C(C(O)C1)/C=C/C(O)C/C=C\C/C=C\C/C=C\CC)CCC(O)=O
Compound: 2-(3,5-dihydroxyphenyl)-5,6,7-trihydroxy-4H-chromen-4-one
SMILES: O1C2=C(C(=O)C=C1C3=CC(O)=CC(O)=C3)C(O)=C(O)C(O)=C2
Compound: 5-hydroxy-8-(2-hydroxypropan-2-yl)-4-(1-hydroxypropyl)-2H,8H,9H-furo[2,3-h]chromen-2-one
SMILES: O1C(CC2=C1C=C(O)C3=C2OC(=O)C=C3C(O)CC)C(O)(C)C
Compound: 6-((Z)-pentadec-8-en-1-yl)salicylic acid
SMILES: OC=1C(=C(CCCCCCC/C=C\CCCCCCCC)C=CC1)C(O)=O
Compound: Dihomoavicholic acid
SMILES: O[C@H]1[C@]2([C@]3([C@@]([C@]([C@H](O)C3)([C@@H](CCCCC(O)=O)C)[H])(CC[C@@]2([C@@]4([C@](C1)(C[C@H](O)CC4)[H])C)[H])C)[H])[H]
Compound: 14Z-Tricosene-10-one
SMILES: O=C(CCCCCCCCC)CCC/C=C\CCCCCCCC
Compound: PA(10:0/a-13:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCC(CC)C)COC(=O)CCCCCCCCC)(O)(O)=O
Compound: 2-{[hydroxy(4-hydroxy-3,5-dimethoxyphenyl)methylidene]amino}acetic acid
SMILES: O(C1=CC(=CC(OC)=C1O)C(=O)NCC(O)=O)C
Compound: [3-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]oxidanesulfonic acid
SMILES: S(OC=1C=C(C2OC=3C(CC2O)=C(O)C=C(O)C3)C=CC1)(O)(=O)=O
Compound: Cerasidin
SMILES: O(C=1C(=C(O)C=C(OC)C1)C(=O)\C=C\C2=C(OC)C=C(OC)C=C2)C
Compound: 1-(2,5-dihydroxyphenyl)-3-(3-hydroxyphenyl)propan-1-one
SMILES: O=C(CCC1=CC(O)=CC=C1)C2=C(O)C=CC(O)=C2
Compound: 2-Nor-1,3-seco-1alpha,25-dihydroxyvitamin D3
SMILES: OC(CCC[C@H]([C@@]1([C@@]2([C@@](CC1)(/C(/CCC2)=C/C=C(\CCO)/C(CO)=C)[H])C)[H])C)(C)C
Compound: [4-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]oxidanesulfonic acid
SMILES: S(OC1=CC=C(C2OC=3C(CC2O)=C(O)C=C(O)C3)C=C1)(O)(=O)=O
Compound: 3,4,5-trihydroxy-6-[(2,3,5-trihydroxy-6-methyloxan-4-yl)oxy]oxane-2-carboxylic acid
SMILES: O(C1C(O)C(OC(O)C1O)C)C2OC(C(O)C(O)C2O)C(O)=O
Compound: (25S)-5alpha-cholestan-3beta,6alpha,8,15beta,16beta,26-hexol
SMILES: O[C@]12[C@]3([C@@]([C@]([C@@H](O)[C@H]3O)([C@@H](CCC[C@@H](CO)C)C)[H])(CC[C@@]1([C@@]4([C@@]([C@@H](O)C2)(C[C@@H](O)CC4)[H])C)[H])C)[H]
Compound: 6-(3-hydroxybutyl)-7-methoxy-2H-chromen-2-one
SMILES: OC(CCC1=C(OC)C=C2OC(=O)C=CC2=C1)C
Compound: N-cis-Caffeoyltyramine
SMILES: OC1=CC=C(CCNC(=O)/C=C/C2=CC(O)=C(O)C=C2)C=C1
Compound: 4-hydroxy-2-methoxy-3-(3-methylbut-2-en-1-yl)benzoic acid
SMILES: O(C=1C(CC=C(C)C)=C(O)C=CC1C(O)=O)C
Compound: [5-(7-hydroxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenyl]oxidanesulfonic acid
SMILES: S(OC=1C=C(C=2OC3=C(C(=O)C2)C=CC(O)=C3)C=CC1OC)(O)(=O)=O
Compound: 6-[2-(6-hydroxy-2H-1,3-benzodioxol-5-yl)ethyl]-4-methoxy-5,6-dihydro-2H-pyran-2-one
SMILES: O1C(CCC2=CC=3OCOC3C=C2O)CC(OC)=CC1=O
Compound: 5,6,7-trihydroxy-2-(3-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one
SMILES: O1C(CC(=O)C2=C1C=C(O)C(O)=C2O)C3=CC(O)=CC=C3
Compound: 3-(3,4-dimethoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol
SMILES: O1CC(CC2=C1C=C(O)C=C2)C3=CC(OC)=C(OC)C=C3
Compound: O-BENZYL-l-SERINE
SMILES: O(C[C@H](N)C(O)=O)CC1=CC=CC=C1
Compound: 6-({5-[3-(2H-1,3-benzodioxol-5-yl)-3-oxopropanoyl]-1-benzofuran-4-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(OC=2C3=C(OC=C3)C=CC2C(=O)CC(=O)C4=CC=5OCOC5C=C4)C(O)C(O)C(O)C1C(O)=O
Compound: [5,6,7-trihydroxy-2-(3-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]oxidanesulfonic acid
SMILES: S(OC1C(OC2=C(C1=O)C(O)=C(O)C(O)=C2)C3=CC(O)=CC=C3)(O)(=O)=O
Compound: ({1-[5-hydroxy-8-(2-hydroxypropan-2-yl)-2-oxo-2H,8H,9H-furo[2,3-h]chromen-4-yl]propan-2-yl}oxy)sulfonic acid
SMILES: S(OC(CC=1C2=C(OC(=O)C1)C=3CC(OC3C=C2O)C(O)(C)C)C)(O)(=O)=O
Compound: 4-(Butoxymethyl)phenol
SMILES: O(CCCC)CC1=CC=C(O)C=C1
Compound: Quercetagetin 3-methyl ether 7-O-sulfate
SMILES: S(OC=1C=C2OC(=C(OC)C(=O)C2=C(O)C1O)C3=CC(O)=C(O)C=C3)(O)(=O)=O
Compound: Thonningine A
SMILES: O1C2=C(C(OC)=C3C(OC(=O)C(=C3O)C4=CC=5OCOC5C=C4)=C2OC)C=C1C(C)=C
Compound: [2-hydroxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]oxidanesulfonic acid
SMILES: S(OC=1C=C(C2OC=3C(CC2O)=C(O)C=C(O)C3)C=CC1O)(O)(=O)=O
Compound: Dumosol
SMILES: O1C2=C(C(O)=C(C(O)=C2)C)C(=O)C(O)=C1C3=CC(O)=C(OC)C(O)=C3
Compound: L-Furosine
SMILES: OC(=O)C(N)CCCCNCC(=O)C=1OC=CC1
Compound: 3,4,5-trihydroxy-6-({6-[(E)-2-methoxyethenyl]-2-oxo-2H-chromen-7-yl}methoxy)oxane-2-carboxylic acid
SMILES: O1C(OCC2=C(C=C3C(OC(=O)C=C3)=C2)/C=C/OC)C(O)C(O)C(O)C1C(O)=O
Compound: 5,7-dihydroxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one
SMILES: O1C(CC(=O)C=2C1=CC(O)=CC2O)C3=CC=C(OC)C=C3
Compound: 2-(2,5-dihydroxy-4-methoxyphenyl)-3,5,6,7-tetrahydroxy-4H-chromen-4-one
SMILES: O1C(C=2C(O)=CC(OC)=C(O)C2)=C(O)C(=O)C3=C1C=C(O)C(O)=C3O
Compound: 3-(4-methoxyphenyl)-1-(2,3,4,6-tetrahydroxyphenyl)propan-1-one
SMILES: O=C(CCC1=CC=C(OC)C=C1)C2=C(O)C(O)=C(O)C=C2O
Compound: 6-hydroxyoct-7-enoylglycine
SMILES: OC(CCCCC(=O)NCC(O)=O)C=C
Compound: Hydroxystrobilurin D
SMILES: O1C(C(OCC=C(C)C)COC2=C1C=C(C=C2)\C=C/C=C(/CO)\C(\C(OC)=O)=C\OC)(C)C
Compound: 3,4,5-trihydroxy-6-[5-hydroxy-2-methoxy-4-(3-oxobut-1-en-1-yl)phenoxy]oxane-2-carboxylic acid
SMILES: CC(/C=C/C1=CC(=C(C=C1O)OC2C(C(C(C(C(=O)O)O2)O)O)O)OC)=O
Compound: 4-(1-hydroxy-3-phenylprop-2-en-1-yl)-5-methoxy-2,6-dimethylbenzene-1,3-diol
SMILES: CC1=C(C(C)=C(C(C(\C=C\C2=CC=CC=C2)O)=C1O)OC)O
Compound: 6-{[6-(2-carboxyeth-1-en-1-yl)-4-methoxy-2H-1,3-benzodioxol-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: COC1=C(C(/C=C/C(=O)O)=CC2=C1OCO2)OC3C(C(C(C(C(=O)O)O3)O)O)O
Compound: alpha-CMBHC
SMILES: O1C(CCC2=C1C(=C(C(O)=C2C)C)C)(CCCC(C)C(O)=O)C
Compound: 3,4,5-trihydroxy-6-{[6-(3-hydroxy-3-methylbut-1-en-1-yl)-2-oxo-2H-chromen-7-yl]oxy}oxane-2-carboxylic acid
SMILES: CC(C)(\C=C\C=1C=C2C=CC(=O)OC2=CC1OC3C(C(C(C(C(=O)O)O3)O)O)O)O
Compound: N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enimidic acid
SMILES: COC=1C=CC(/C=C/C(=N/CCC=2C=CC(=C(C2)OC)OC)/O)=CC1O
Compound: N-(3-hydroxy-heptanoyl)-homoserine lactone
SMILES: O1CCC(NC(=O)CC(O)CCCC)C1=O
Compound: Aflatoxin Q2a
SMILES: O1C2OC=3C(C2CC1O)=C4OC(=O)C5=C(C4=C(OC)C3)C(O)CC5=O
Compound: {4-[3-oxo-3-(2,4,6-trihydroxyphenyl)prop-1-en-1-yl]phenyl}oxidanesulfonic acid
SMILES: C=1C=C(C=CC1/C=C/C(C2=C(C=C(C=C2O)O)O)=O)OS(O)(=O)=O
Compound: (2,4-dichlorophenoxy)acetate
SMILES: [O-]C(=O)COc1ccc(Cl)cc1Cl
Compound: 2-[(6E)-8-hydroxy-3,7-dimethylocta-2,6-dien-1-yl]benzene-1,3,5-triol
SMILES: C\C(\CC/C(/[H])=C(\C)/CO)=C(\[H])/CC1=C(C=C(C=C1O)O)O
Compound: 6-{[3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: COC1=CC(/C=C/C(=O)OC2C(C(C(C(C(=O)O)O2)O)O)O)=CC(=C1O)O
Compound: {3-hydroxy-5-oxo-2-[3-(sulfooxy)phenyl]-5H-chromen-7-yl}oxidanium
SMILES: C1=CC(=CC(=C1)OS(O)(=O)=O)C2=C(C=C3C(C=C(C=C3O2)[OH2+])=O)O
Compound: 3,4,5-trihydroxy-6-{[5-(4-methoxyphenyl)-2-methyl-3-oxopent-4-en-2-yl]oxy}oxane-2-carboxylic acid
SMILES: CC(C)(C(\C=C\C1=CC=C(C=C1)OC)=O)OC2C(C(C(C(C(=O)O)O2)O)O)O
Compound: 3,4,5-trihydroxy-6-({15-hydroxy-13-oxo-6,8,20-trioxapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1,4,9,11,14,16,18-heptaen-11-yl}oxy)oxane-2-carboxylic acid
SMILES: C1=CC(=C2C(=C1)OC3=C4C5C=COC5OC4=CC(=C3C2=O)OC6C(C(C(C(C(=O)O)O6)O)O)O)O
Compound: 4,8,14-trihydroxy-17-methoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-10-one
SMILES: COC=1C=C2C=CC1OC=3C=C(C=CC3O)C(CC(CCCC2O)=O)O
Compound: 4-ethylazetidin-2-one
SMILES: CCC1CC(=O)N1
Compound: 5-dehydro-6-demethoxyfumagillol
SMILES: [C@]1([C@]2(O[C@@]2(CC=C(C)C)[H])C)([H])CC(CC[C@]13CO3)=O
Compound: 5-dehydro-6-demethoxy-6-hydroxyfumagillol
SMILES: [C@]1([C@]2(O[C@@]2(CC=C(C)C)[H])C)([H])[C@@H](C(CC[C@]13CO3)=O)O
Compound: prefumagillin
SMILES: [C@]1([C@]2(O[C@@]2(CC=C(C)C)[H])C)([H])[C@@H]([C@@H](CC[C@]13CO3)OC(=O)\C=C\C=C\C=C\C=C\C=C\C)OC
Compound: N-methylmyosmine(1+)
SMILES: C=1C=C(C=2[NH+](CCC2)C)C=NC1
Compound: (-)-cyclopenine
SMILES: C1(N([C@@]2(C(NC3=CC=CC=C31)=O)[C@H](O2)C4=CC=CC=C4)C)=O
Compound: 2-methoxy-11-(2-methoxyphenyl)-4,6,10-trioxatricyclo[7.4.0.0,3,7]trideca-1,3(7),8-trien-13-ol
SMILES: COC1=CC=CC=C1C2CC(C=3C(=CC4=C(C3OC)OCO4)O2)O
Compound: N-(4-aminobutyl)-3-[4-hydroxy-3-(sulfooxy)phenyl]prop-2-enimidic acid
SMILES: C(CC\N=C(\C=C\C=1C=CC(=C(C1)OS(O)(=O)=O)O)/O)CN
Compound: 9,11-methane-epoxy PGF1alpha
SMILES: CCCCC[C@](\C(\[H])=C(/[H])\[C@@]1([C@](CCCCCCC(=O)O)([C@@]2(C[C@@]1([H])OC2)[H])[H])[H])([H])O
Compound: N-(4-amino-3-hydroxybutyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enimidic acid
SMILES: COC=1C=C(C=CC1O)/C=C/C(=N/CCC(CN)O)/O
Compound: 2-(3,7-dimethylocta-2,6-dien-1-yl)-3,4,6-trihydroxybenzoic acid
SMILES: CC(C)=CCC\C(\C)=C\CC1=C(C(=CC(=C1O)O)O)C(=O)O
Compound: 2-(2,6-dihydroxy-3,4-dimethoxycyclohexylidene)acetonitrile
SMILES: COC1CC(\C(=C\C#N)\C(C1OC)O)O
Compound: 3-(6-hydroxy-7-methoxy-2H-1,3-benzodioxol-5-yl)prop-2-enal
SMILES: COC1=C(C(\C=C\C=O)=CC2=C1OCO2)O
Compound: (+)-dihydroisorhamnetin
SMILES: COC1=C(O)C=CC(=C1)[C@H]1OC2=CC(O)=CC(O)=C2C(=O)[C@@H]1O
Compound: N-(4-aminobutyl)-3-[3-methoxy-4-(sulfooxy)phenyl]prop-2-enimidic acid
SMILES: COC=1C=C(C=CC1OS(O)(=O)=O)/C=C/C(=N/CCCCN)/O
Compound: 3-(7-hydroxy-6-methoxy-2H-1,3-benzodioxol-5-yl)prop-2-enal
SMILES: COC=1C(\C=C\C=O)=CC2=C(C1O)OCO2
Compound: 3,4,5-trihydroxy-6-{[5-methoxy-2,2-dimethyl-6-(3-oxo-3-phenylprop-1-en-1-yl)-2H-chromen-7-yl]oxy}oxane-2-carboxylic acid
SMILES: CC1(C)C=CC2=C(C=C(C(/C=C/C(C3=CC=CC=C3)=O)=C2OC)OC4C(C(C(C(C(=O)O)O4)O)O)O)O1
Compound: 3-{4-hydroxy-3-[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]phenyl}prop-2-enoic acid
SMILES: C\C(=C(\[H])/CC=1C=C(C=CC1O)\C(\[H])=C(\[H])/C(=O)O)\CO
Compound: (-)-4'-methoxycyclopenine
SMILES: C1(N([C@@]2(C(NC3=CC=CC=C31)=O)[C@H](O2)C4=CC=C(C=C4)OC)C)=O
Compound: 4'-methoxyviridicatin(1-)
SMILES: C=1C=CC=C2C1C(=C(C(N2)=O)[O-])C=3C=CC(=CC3)OC
Compound: (S)-4'-methoxycyclopeptine
SMILES: C1=CC=CC2=C1C(N([C@H](C(N2)=O)CC=3C=CC(=CC3)OC)C)=O
Compound: (Z)-4'-methoxydehydrocyclopeptine
SMILES: C1=CC=CC2=C1C(N(/C(/C(N2)=O)=C\C=3C=CC(=CC3)OC)C)=O
Compound: 24-allenyl-cholesterol
SMILES: O[C@@H]1CC=2[C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CCC(C(C)C)=C=C)C)[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C
Compound: L-beta-aspartyl-L-glycine
SMILES: O=C(NCC(O)=O)CC(N)C(O)=O
Compound: 7alpha,12alpha-Dihydroxy-5beta-chol-3-en-24-oic Acid
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](C[C@H]3O)(C=CCC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCC(O)=O)C)[H])[H])C
Compound: 17-phenoxy trinor Prostaglandin F2alpha isopropyl ester
SMILES: O[C@H]1[C@@H]([C@H]([C@@H](O)C1)C/C=C\CCCC(OC(C)C)=O)CC[C@@H](O)CCOC2=CC=CC=C2
Compound: 3alpha,12alpha,15beta-Trihydroxy-5beta,-chol-8(14)-en-24-oic Acid
SMILES: O[C@@H]1[C@]2(C(=C3[C@@]([C@@]4([C@](CC3)(C[C@H](O)CC4)[H])C)(C1)[H])[C@H](O)C[C@@]2([C@@H](CCC(O)=O)C)[H])C
Compound: Desmethyldeschlorobenzoyl Indomethacin
SMILES: OC1=CC=2C(=C(NC2C=C1)C)CC(O)=O
Compound: Vaccenic acid ethanolamide
SMILES: O=C(NCCO)CCCCCCCCC/C=C\CCCCCC
Compound: 17-trifluoromethylphenyl trinor PGF2alpha
SMILES: FC(F)(F)C=1C=C(CC[C@H](O)\C=C\[C@@H]2[C@H]([C@@H](O)C[C@H]2O)C/C=C\CCCC(OC(C)C)=O)C=CC1
Compound: (1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid
SMILES: S=C1NCCC1C2NC(CC3=C2NC=4C3=CC=CC4)C(O)=O
Compound: N-(3-oxo-butanoyl)-homoserine lactone
SMILES: O1CC[C@H](NC(=O)CC(=O)C)C1=O
Compound: 4-Aminophenyl 1-thio-beta-D-glucuronide
SMILES: S(C1OC(C(O)C(O)C1O)C(O)=O)C2=CC=C(N)C=C2
Compound: Kushenol Q
SMILES: O1C2=C(CC(C(CO)C)CC=C(C)C)C(O)=CC(O)=C2C(=O)C[C@]1(C3=C(OC)C=C(O)C=C3)[H]
Compound: 7-Acetylbaccatin III
SMILES: O1[C@]2([C@](OC(=O)C)([C@@]3([C@@]([C@@H](OC(=O)C)C2)(C(=O)[C@H](OC(=O)C)C=4C([C@](O)([C@H]3OC(=O)C5=CC=CC=C5)C[C@H](O)C4C)(C)C)C)[H])C1)[H]
Compound: Piperettine
SMILES: O=C(N1CCCCC1)/C=C/C=C/C=C/C2=CC=3OCOC3C=C2
Compound: viridicatin(1-)
SMILES: [O-]C1=C(C2=CC=CC=C2)C2=CC=CC=C2NC1=O
Compound: O-methyl-L-tyrosine zwitterion
SMILES: COC1=CC=C(C[C@H]([NH3+])C([O-])=O)C=C1
Compound: isobutyramide
SMILES: CC(C)C(=N)O
Compound: glutamic acid 5-methyl ester
SMILES: COC(=O)CCC(N)C(O)=O
Compound: yaequinolone C
SMILES: O[C@]1([C@@H](OC)C(=O)NC2=C1C(O)=C(C=C2)/C=C/C3(CCC(O3)C(C)(C)O)C)C4=CC=C(OC)C=C4
Compound: yaequinolone D
SMILES: O[C@]1([C@@H](OC)C(=O)NC2=C1C(O)=C(C=C2)/C=C/C3(CCC(C(O3)O)(C)C)C)C4=CC=C(OC)C=C4
Compound: penigequinolone A
SMILES: O[C@]1([C@@H](OC)C(=O)NC2=C1C(O)=C(C=C2)/C=C/[C@@]3(CCC(CO3)(C)C)C)C4=CC=C(OC)C=C4
Compound: penigequinolone B
SMILES: O[C@]1([C@@H](OC)C(=O)NC2=C1C(O)=C(C=C2)/C=C/[C@]3(CCC(CO3)(C)C)C)C4=CC=C(OC)C=C4
Compound: (1'E,3'E)-5-(3,3-dimethyloxiran-2-yl)-3-methylhexa-1,3-dienyl-quinolinone B
SMILES: O[C@]1([C@@H](OC)C(=O)NC2=C1C(O)=C(C=C2)/C=C/C(=C/CC3C(C)(C)O3)/C)C4=CC=C(OC)C=C4
Compound: aspoquinolone B
SMILES: O1C([C@@]2([C@@](C2)([C@@]1(C)/C=C/C3=C(O)C=4[C@@](O)([C@@H](OC)C(=O)NC4C=C3)C5=CC=C(OC)C=C5)[H])[H])(C)C
Compound: inulotriose
SMILES: O1[C@@](OCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)([C@@H](O)[C@H](O)[C@H]1CO)CO[C@@]2(O[C@@H]([C@@H](O)[C@@H]2O)CO)CO
Compound: 2-(1-methyl-2-pyrrolidinyl)-pyridine
SMILES: N1(C(CCC1)C=2N=CC=CC2)C
Compound: 2,3-di-O-phytanyl-sn-glycero-1-phospho-3'-sn-glycerol(1-)
SMILES: P(OC[C@@H](OCC[C@@H](CCC[C@H](C)CCC[C@@H](CCCC(C)C)C)C)COCC[C@@H](CCC[C@H](C)CCC[C@@H](CCCC(C)C)C)C)(=O)(OC[C@@H](CO)O)[O-]
Compound: macrocyclic archaetidylglycerol
SMILES: P(OC[C@H]1OCC[C@@H](CCC[C@H](C)CCC[C@@H](CCCC(C)CCC(CCC[C@H](CCC[C@H](CCC[C@H](CCOC1)C)C)C)C)C)C)(=O)(OC[C@@H](CO)O)[O-]
Compound: glycerol dibiphytanyl glycerol tetraether glycerophospholipid(2-)
SMILES: P(OC[C@H]1OCC[C@@H](CCC[C@H](C)CCC[C@@H](CCCC(C)CCC(CCC[C@H](CCC[C@H](CCC[C@H](CCOC[C@H](OCC[C@@H](CCC[C@H](C)CCC[C@@H](CCCC(C)CCC(CCC[C@H](CCC[C@H](CCC[C@H](CCOC1)C)C)C)C)C)C)COP(=O)(OC[C@@H](CO)O)[O-])C)C)C)C)C)C)(=O)(OC[C@@H](CO)O)[O-]
Compound: iritremulanol A
SMILES: [H][C@]12CC(C)(C)CC1=C(C)[C@H](CO)CC[C@H]2C
Compound: erythro-3-methyl-L-aspartate(1-)
SMILES: C(=O)([C@@H]([NH3+])[C@H](C(=O)[O-])C)[O-]
Compound: 2,4-dihydroxylamino-6-nitrotoluene
SMILES: Cc1c(NO)cc(NO)cc1[N+]([O-])=O
Compound: 5(R)-HPETE(1-)
SMILES: C(/C=C\C=C\[C@@H](CCCC(=O)[O-])OO)/C=C\C/C=C\CCCCC
Compound: epi-leukotriene A4(1-)
SMILES: C(/C=C\C=C\C=C\[C@H]1[C@@H](CCCC(=O)[O-])O1)/C=C\CCCCC
Compound: isomiroestrol
SMILES: [H][C@]12C[C@]3(O)CC(=O)C(=C4[C@H](O)OC5=CC(O)=CC=C5[C@@]4([H])C1(C)C)[C@]2([H])[C@H]3O
Compound: (16R,17S)-8-(4-Morpholinyl)-17-[2-(4-morpholinyl)-2-oxoethyl]-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-2-one
SMILES: O1CCC[C@@]2([C@@H](CCN(C2)C(=O)CNCC3=C1C=CC(N4CCOCC4)=C3)CC(=O)N5CCOCC5)[H]
Compound: 1,4:3,6-Dianhydro-2-[(benzylcarbamoyl)amino]-2,5-dideoxy-5-{[4-(4-methoxyphenyl)-2-pyrimidinyl]amino}-L-iditol
SMILES: O1[C@]2([C@](OC[C@@H]2NC(=O)NCC3=CC=CC=C3)([C@@H](NC=4N=C(C=CN4)C5=CC=C(OC)C=C5)C1)[H])[H]
Compound: 13,14-dihydro-15-keto-tetranor Prostaglandin D2
SMILES: O[C@@H]1[C@@H]([C@H](C(=O)C1)CCC(=O)CCCCC)CCC(O)=O
Compound: 2-[(4S,4aR,7R,8R,8aS)-7-Hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-(3-pyridinyl)-4,4a,5,6,7,8,8a,9-octahydronaphtho[2,3-d][1,3]thiazol-4-yl]-N-[(1R)-1-phenylethyl]acetamide
SMILES: S1C=2C[C@]3([C@]([C@@H](C2N=C1C=4C=CC=NC4)CC(=O)N[C@H](C)C5=CC=CC=C5)(CC[C@@H](O)[C@]3(CO)C)C)[H]
Compound: 6-Chloro-5-methyl-1H-1,2,3-benzotriazole
SMILES: ClC=1C(=CC2=NNN=C2C1)C
Compound: 6-Hydroxy-2-naphthoic acid
SMILES: OC1=CC2=C(C=C(C=C2)C(O)=O)C=C1
Compound: Disperse yellow 9
SMILES: [O-][N+](=O)C1=C(NC2=CC=C(N)C=C2)C=CC([N+]([O-])=O)=C1
Compound: N-({(2R,4S,5R)-5-[3-(3,4-Dimethoxyphenyl)-1-methyl-1H-pyrazol-5-yl]-1-azabicyclo[2.2.2]oct-2-yl}methyl)-2,2-dimethylpropanamide
SMILES: O=C(NC[C@@H]1N2C[C@@]([C@](C1)(CC2)[H])(C=3N(N=C(C3)C4=CC(OC)=C(OC)C=C4)C)[H])C(C)(C)C
Compound: Shanzhiside methyl ester
SMILES: O[C@@]1([C@@]2([C@]([C@H](O)C1)(C(=CO[C@H]2O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO)C(OC)=O)[H])[H])C
Compound: D-1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid
SMILES: OC(=O)[C@@H]1NCC=2C(C1)=CC=CC2
Compound: Acetyl-methylcholine
SMILES: O(C(C[N+](C)(C)C)C(=O)C)C
Compound: DL-Stachydrine
SMILES: OC(=O)C1[N+](CCC1)(C)C
Compound: Bis(2-ethylhexyl) amine
SMILES: N(CC(CCCC)CC)CC(CCCC)CC
Compound: Irganox 1098
SMILES: OC1=C(C(C)(C)C)C=C(C=C1C(C)(C)C)CCC(=O)NCCCCCCNC(=O)CCC2=CC(C(C)(C)C)=C(O)C(C(C)(C)C)=C2
Compound: N,N-Diisopropylethylamine (DIPEA)
SMILES: N(C(C)C)(C(C)C)CC
Compound: Didecyldimethylammonium
SMILES: [N+](CCCCCCCCCC)(CCCCCCCCCC)(C)C
Compound: Tetrakis(2-hydroxypropyl)ethylenediamine
SMILES: OC(CN(CCN(CC(O)C)CC(O)C)CC(O)C)C
Compound: macrocyclic archaeol
SMILES: [C@@H]1(OCC[C@@H](CCC[C@H](C)CCC[C@@H](CCCC(C)CCC(CCC[C@H](CCC[C@H](CCC[C@H](CCOC1)C)C)C)C)C)C)CO
Compound: aldosterone hemiacetal 18-beta-glucuronide(1-)
SMILES: O1[C@@H]2[C@]3([C@]([C@]4([C@](C2)([C@H](CC4)C(=O)CO)C1O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C([O-])=O)[H])(CCC=6[C@@]3(CCC(=O)C6)C)[H])[H]
Compound: ARS-1620
SMILES: OC1=CC=CC(F)=C1C1=C(F)C2=NC=NC(N3CCN(CC3)C(=O)C=C)=C2C=C1Cl
Compound: calditol
SMILES: [C@@]1([C@H]([C@@H]([C@H]([C@H]1O)O)O)OC[C@H](CO)O)(O)CO
Compound: N-acetyl-alpha-D-galactosaminyl-L-tyrosine
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OC1=CC=C(C[C@H](N)C(O)=O)C=C1
Compound: 3,3-dimethyloxirane-2-carbaldehyde
SMILES: O1C(C1C=O)(C)C
Compound: 2-methylbut-3-enoic acid
SMILES: OC(=O)C(C)C=C
Compound: Allyl methyl sulfoxide
SMILES: S(=O)(CC=C)C
Compound: 2,3-Dimethylpyrazine
SMILES: N1=C(C(=NC=C1)C)C
Compound: 1-Methyl-2-pyrrolecarboxaldehyde
SMILES: O=CC=1N(C=CC1)C
Compound: (E,E)-2,4-Hexadienedial
SMILES: O=C/C=C\C=C\C=O
Compound: 1-Piperidinecarboxaldehyde
SMILES: O=CN1CCCCC1
Compound: 4-hydroxy-3-methylbut-2-enoic acid
SMILES: OCC(C)=CC(O)=O
Compound: 2,3-dimethyloxirane-2-carboxylic acid
SMILES: O1C(C1C)(C)C(O)=O
Compound: (2E)-4-hydroxy-3-methylbut-2-enoic acid
SMILES: OC/C(/C)=C/C(O)=O
Compound: 2-(hydroxymethyl)but-2-enoic acid
SMILES: OC/C(=C/C)/C(O)=O
Compound: 7-Azaindolizine
SMILES: N12C(=CC=C1)C=NC=C2
Compound: 2-Methylpyrrole
SMILES: N1C(=CC=C1)C
Compound: Aminoethoxyacetic acid
SMILES: O(CCN)CC(O)=O
Compound: Allyl methyl sulfone
SMILES: S(=O)(=O)(CC=C)C
Compound: 2-Acetylpyridine
SMILES: O=C(C=1N=CC=CC1)C
Compound: 2-Ethyl-3-methylpyrazine, 9CI
SMILES: N1=C(CC)C(=NC=C1)C
Compound: 2-Ethyl-6-methylpyrazine
SMILES: N1=C(CC)C=NC=C1C
Compound: Propylpyrazine
SMILES: N1=C(CCC)C=NC=C1
Compound: 2-Methyl-4-propyloxazole
SMILES: O1C=C(N=C1C)CCC
Compound: 4-Methyl-2-propyloxazole
SMILES: O1C(=NC(=C1)C)CCC
Compound: 2-Methyl-5-propyloxazole
SMILES: O1C(CCC)=CN=C1C
Compound: 5-Methyl-2-propyloxazole
SMILES: O1C(=NC=C1C)CCC
Compound: 4-Ethyl-2,5-dimethyloxazole
SMILES: O1C(=C(N=C1C)CC)C
Compound: 5-Ethyl-2,4-dimethyloxazole
SMILES: O1C(CC)=C(N=C1C)C
Compound: 5-Butyloxazole
SMILES: O1C(CCCC)=CN=C1
Compound: 2,5-bis(aziridin-1-yl)-1,4-benzoquinone
SMILES: O=C1C=C(N2CC2)C(=O)C=C1N1CC1
Compound: 2-Ethyl-5-imino-1-cyclopenten-1-ol
SMILES: OC1=C(CCC1=N)CC