MonarchInit/C3PO huggingface dataset:
Compound: 3alpha,4beta,7alpha-Trihydroxy-5beta-cholan-24-oic 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@@H](O)[C@H](O)CC4)[H])C)[H])C)[H])[H]
Compound: Auranthine
SMILES: O=C1N2C3=NC=4C(C(=O)NC3CCC2=NC=5C1=CC=CC5)=CC=CC4
Compound: 8-hydroxy-5,8a-dimethyl-3-methylidene-3a,4,4a,8,9,9a-hexahydrobenzo[f][1]benzofuran-2,7-dione
SMILES: O1C2CC3(C(CC2C(C1=O)=C)C(=CC(=O)C3O)C)C
Compound: (9E)-5-Hydroxy-4-methoxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,18-dione
SMILES: O=C1NC(C2C31C(C=C(C2C)C)C=C(CCCC(O)C(OC)CC3=O)C)CC(C)C
Compound: N-(5-Acetamidopentyl)acetamide
SMILES: O=C(NCCCCCNC(=O)C)C
Compound: (2R,3R,4S,5S,6R)-2-[6-hydroxy-3-[(E)-3-hydroxybut-1-enyl]-2,4,4-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: O(C1C(C(C(CC1O)(C)C)/C=C/C(O)C)C)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO
Compound: 1-[4-[3,4,5-Trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyphenyl]ethanone
SMILES: O1C(C(O)C(O)C(O)C1OC2=CC=C(C=C2)C(=O)C)COC3OCC(O)C(O)C3O
Compound: [7-(2-hydroxypropan-2-yl)-4a-methyl-1-methylidene-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] acetate
SMILES: O(C1C(C2C(CCC(C2)C(O)(C)C)(CC1)C)=C)C(=O)C
Compound: 3,6,9-Trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
SMILES: O1C2C3C(CCC3=C)C(CCC2C(C1=O)=C)=C
Compound: (1S,4aS,5R,6R)-6-hydroxy-5-[(Z)-5-hydroxy-3-methylpent-3-enyl]-1,4a,6-trimethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
SMILES: O[C@]1([C@@H]([C@@]2(C([C@@](CCC2)(C)C(O)=O)CC1)C)CC/C(/C)=C\CO)C
Compound: 6-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
SMILES: O(C1OC=C(C2C1C(C(O)C2)C)C(O)=O)C3OC(C(O)C(O)C3O)CO
Compound: N-[1-[(1-amino-1-oxopropan-2-yl)-methylamino]-3-methyl-1-oxobutan-2-yl]-1-[(2E,4E)-6,7-dihydroxyocta-2,4-dienoyl]-N-methylpyrrolidine-2-carboxamide
SMILES: O=C(N(C(C(C)C)C(=O)N(C(C)C(=O)N)C)C)C1N(CCC1)C(=O)/C=C/C=C/C(O)C(O)C
Compound: 2-(Hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxane-3,4,5-triol
SMILES: O1C(C(O)C(O)C(O)C1OCCC2=CC=C(O)C=C2)CO
Compound: 8,16,18-Trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-2-one
SMILES: OC1CCCC(OC(=O)C2=C(C=CCCC1)C=C(O)C=C2O)C
Compound: [13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (E)-2-methylbut-2-enoate
SMILES: O(C12C(C1(C)C)C3C(O)(C(C2OC(=O)/C(/C)=C/C)C)C4C(O)(CC(=C3)CO)C(=O)C(=C4)C)C(=O)C
Compound: 2-Hydroxy-3-(10-methyl-2,7-dioxooxecan-5-yl)sulfanylpropanoic acid
SMILES: S(C1CCC(OC(CCC(=O)C1)C)=O)CC(O)C(O)=O
Compound: [(5R,6R,9R,12S)-12-hydroxy-6,9-dimethyl-3-oxo-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-13(16)-en-4-yl] acetate
SMILES: O1C2C3[C@@]([C@H](C(OC(=O)C)C3=O)C(C)C)(CC[C@]4(C2=C([C@@H](O)CC4)C1)C)C
Compound: 1,11,22-Trihydroxy-1,6,11,16,22,27-hexazacyclodotriacontane-2,5,12,15,23,26-hexone
SMILES: ON1CCCCCNC(=O)CCC(=O)N(O)CCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC1=O
Compound: (+)-8-Epi-Altholactone
SMILES: O1C(C(O)C2OC(=O)C=CC12)C3=CC=CC=C3
Compound: ubiquinone-9
SMILES: COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O
Compound: Clove-3
SMILES: O1[C@]([C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)(C=2C=3OC(=CC(=O)C3C(O)=CC2O)C)[H]
Compound: 6,7-bis(hydroxymethyl)-4,9a-dimethyl-2,7,8,9-tetrahydro-1H-benzo[7]annulen-3-one
SMILES: OCC1CCC2(CCC(=O)C(=C2C=C1CO)C)C
Compound: (1,9,9b-Trihydroxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl) hexanoate
SMILES: OC12C3(C(C(CCC3O)(C)C)C(OC(=O)CCCCC)C=C1COC2O)C
Compound: 4-[4-hydroxy-2,6,6-trimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]butan-2-one
SMILES: O(C1C(O)CC(C(=C1C)CCC(=O)C)(C)C)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO
Compound: Eleutherol
SMILES: O1[C@@H](C2=C(C=C3C(=C2O)C(OC)=CC=C3)C1=O)C
Compound: 1,4a-Dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
SMILES: OC(=O)C1(C2C(C(C(CC2)=C)CCC3=CCOC3=O)(CCC1)C)C
Compound: 4-Amino-1-[4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidin-2-one
SMILES: O1C(N2C=CC(=NC2=O)N)C(OC)C(O)C1CO
Compound: (9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl) (2E,4E)-6-oxohexa-2,4-dienoate
SMILES: OC12C3(C(C(CCC3)(C)C)C(OC(=O)/C=C/C=C/C=O)C=C1COC2=O)C
Compound: m-Nisoldipine
SMILES: O(C(=O)C=1C(C(=C(NC1C)C)C(OC)=O)C2=CC([N+]([O-])=O)=CC=C2)CC(C)C
Compound: (+)-Aspermytin A
SMILES: O[C@]1([C@]([C@@]2([C@](C[C@H](CC2)C)(C=C1)[H])[H])(C)C(=O)CCO)C
Compound: (1S,2R,3R,4S,5R,6S,8R,12S,13R,16S,19S,20R,21S)-14-Ethyl-4,6,19-trimethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-21-ol
SMILES: O1[C@]23[C@@]4(N(C[C@]5([C@]([C@]4([C@]6([C@]7([C@]2(OC1)C[C@H](OC)[C@@](C6)([C@@H]7OC)[H])[H])[H])[C@@H](OC)CC5)([C@@H]3O)[H])COC)CC)[H]
Compound: Hippagine
SMILES: OC1CC2N3CC(C2=CC1O)C=4C(C3)=CC=5OCOC5C4
Compound: (Z)-2-[2-[(1S,8aR)-2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]but-2-ene-1,4-diol
SMILES: OCC=1[C@H]([C@]2(C(C(CCC2)(C)C)CC1)C)CC/C(/CO)=C/CO
Compound: 3-Amino-5-methylhexanoic acid
SMILES: OC(=O)CC(N)CC(C)C
Compound: [5-(5,5,8a-trimethyl-2-methylidene-7-oxo-1,3,4,4a,6,8-hexahydronaphthalen-1-yl)-3-methylpentyl] acetate
SMILES: O=C1CC2(C(C(C1)(C)C)CCC(C2CCC(CCOC(=O)C)C)=C)C
Compound: (E)-3-(Acetyloxymethyl)-5-(2-formyl-4-hydroxy-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)pent-2-enoic acid
SMILES: OC1C2C(C(C(=C1)C=O)CC/C(/COC(=O)C)=C\C(O)=O)(CCCC2(C)C)C
Compound: 4-[2-Hydroxy-3-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy]furo[3,2-g]chromen-7-one
SMILES: O1[C@@H](OC(C(O)COC=2C3=C(OC=C3)C=C4OC(=O)C=CC24)(C)C)[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
Compound: [(6Z,10E)-6-Formyl-5-methoxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylbutanoate
SMILES: O1C2C(C(OC(=O)C(CC)C)C(OC)C(=CCCC(=C2)C)C=O)C(C1=O)=C
Compound: 3-(2,4,5-Trimethoxy-phenyl)-propionic acid
SMILES: O(C=1C(CCC(O)=O)=CC(OC)=C(OC)C1)C
Compound: (4As,6aS,6bR,10S,12aR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
SMILES: O[C@@H]1C(C2[C@@](C3[C@]([C@]4(C(C5[C@@](CC4)(CCC(C5)(C)C)C(O)=O)=CC3)C)(CC2)C)(CC1)C)(C)C
Compound: nonaprenyl 4-hydroxybenzoate
SMILES: CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC(=O)c1ccc(O)cc1
Compound: Apigenin 7-glucuronide
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC=C(O)C=C4)C(O)=O
Compound: (4S,5'S,6R,7S,8R,9S,13S,16S,18S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one
SMILES: O1[C@@]2([C@@]([C@@]3(C(C4C([C@@]5([C@@](CC4)(C[C@@H](O)CC5)[H])C)CC3=O)C2)C)([C@@H]([C@]16OC[C@H](CC6)C)C)[H])[H]
Compound: Icariside F2
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OCC2=CC=CC=C2)CO[C@@H]3OC[C@@](O)([C@H]3O)CO
Compound: (1R,2R,4As,8aS)-2-[(2R)-2-hydroxybutyl]-1,3-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
SMILES: OC(=O)[C@@]1([C@@]2([C@@](CCCC2)(C=C([C@H]1C[C@H](O)CC)C)[H])[H])C
Compound: [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]methyl 3,4-dihydroxy-2-methylidenebutanoate
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC(=O)/C=C/C2=CC=CC=C2)COC(=O)C(C(O)CO)=C
Compound: (4aR,5S,6S,8R,8aS)-6-hydroxy-3,8-dimethyl-5-propan-2-yl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one
SMILES: O[C@@H]1[C@H]([C@@]2([C@]([C@@H](C1)C)(CC(=O)C(=C2)C)[H])[H])C(C)C
Compound: (2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(1H-indol-3-yloxy)oxane-3,4,5-triol
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=3C(NC2)=CC=CC3)CO[C@@H]4OC[C@@](O)([C@H]4O)CO
Compound: Strevertene A
SMILES: O[C@H]1CCC[C@@H](O)C[C@@H](O)[C@H]([C@H](O)C=CC=CC=CC=CC=C[C@@H]([C@H](OC(=O)[C@@H]([C@@H](O)C[C@@H](O)C1)C)C)C)C(O)=O
Compound: 6-Hydroxy-4,4,7a-trimethyl-5,6,7,7a-tetrahydrobenzofuran-2(4H)-one
SMILES: O1C2(C(C(CC(O)C2)(C)C)=CC1=O)C
Compound: [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES: O(C1C(C2C(C3C(C4(C(C5C(CC4)(CCC(C5)(C)C)C(OC6OC(C(O)C(O)C6O)CO)=O)=CC3)C)(CC2)C)(CC1)C)(CO)C)C7OC(C(O)C(O)C7O)COC8OC(C(O)C(O)C8O)C
Compound: Cytidine 5'-(dihydrogen phosphate)
SMILES: P(OCC1OC(N2C=CC(=NC2=O)N)CC1O)(O)(O)=O
Compound: 4-hydroxy-5-(hydroxymethyl)-3,5-dimethyl-4-[(E)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one
SMILES: OC1(C(CC(=O)C=C1C)(CO)C)/C=C/C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)C
Compound: 1-[6-[3-(3,4-Dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid
SMILES: OC1(C2C(CC1)C(=COC2OC3OC(C(O)C(O)C3O)COC(=O)C=CC4=CC(O)=C(O)C=C4)C(O)=O)C
Compound: 2-beta-D-Glucopyranosyloxy-4-methoxy-cis-cinnamic acid
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(C=CC(OC)=C2)/C=C\C(O)=O)CO
Compound: 2-[2-(4-Methoxyphenyl)ethoxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol
SMILES: O1C(C(O)C(O)C(O)C1OCCC2=CC=C(OC)C=C2)COC3OCC(O)C(O)C3O
Compound: (1S,4S,8S,9S,11R,13R,14R,16R)-7,9,13-trimethyl-6-[3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-diene-11,14,16-triol
SMILES: O1[C@@]2([C@@]([C@@]3(C([C@]4(C([C@@]5(C(=CC4)C[C@@H](O)C[C@H]5O)C)C(O)C3)[H])C2)C)(C(=C1CCC(CO[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO)=C)C)[H])[H]
Compound: 2,3-Dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
SMILES: O(C1(C2CC3(C(C4(C(C(O)C3O)C(CCC4)(C)C(O)=O)C)CC2)C1)CO)C5OC(C(O)C(O)C5O)CO
Compound: [(1R,2R,3R,4S,5S,7R,8R,9R,10S,14R,16R)-1,8,16-triacetyloxy-7-hydroxy-2-(2-hydroxyacetyl)oxy-5,9,12,12-tetramethyl-13-oxo-4-tetracyclo[7.6.1.03,7.010,14]hexadecanyl] benzoate
SMILES: O([C@]12[C@H](OC(=O)C)[C@]([C@@]3([C@@](C1)(C(=O)C(C3)(C)C)[H])[H])([C@@H](OC(=O)C)[C@]4(O)[C@@]([C@H]2OC(=O)CO)([C@@H](OC(=O)C5=CC=CC=C5)[C@H](C4)C)[H])C)C(=O)C
Compound: Chrysin-7-O-glucoronide
SMILES: O1C(C(O)C(O)C(O)C1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC=CC=C4)C(O)=O
Compound: Ilicic acid
SMILES: O[C@]1([C@]2([C@@](CC[C@H](C2)C(C(O)=O)=C)(CCC1)C)[H])C
Compound: (2S)-2-hydroxyphytanic acid
SMILES: CC(C)CCCC(C)CCCC(C)CCCC(C)[C@H](O)C(O)=O
Compound: 5,8-Dimethyl-1-methylene-4,5,5a,6,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2,7-dione
SMILES: O1C2C(CC=3C(C(C2)C)CC(=O)C3C)C(C1=O)=C
Compound: 4-hydroxy-6-[2-(2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)ethyl]oxan-2-one
SMILES: O1C(CCC2C3C(CCCC3)C=CC2C)CC(O)CC1=O
Compound: n,n,n',n'-Tetrakis(2-hydroxyethyl)adipamide
SMILES: O=C(N(CCO)CCO)CCCCC(=O)N(CCO)CCO
Compound: Junipediol A 8-glucoside
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OCC(C2=CC(OC)=C(O)C=C2)CO)CO
Compound: Piliformic-acid
SMILES: OC(=O)[C@H](/C(=C\CCCCC)/C(O)=O)C
Compound: (3R,5S,10S,12R)-12-hydroxy-5,10,15-trimethyl-4,9,13-trioxatetracyclo[10.3.0.03,5.08,10]pentadec-1(15)-en-14-one
SMILES: O1[C@@]2(C1CC[C@@]3(O[C@@]3(CC=4[C@@](OC(=O)C4C)(O)C2)[H])C)C
Compound: Methyl 2-(3-ethenyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl)-3-methoxyprop-2-enoate
SMILES: O(C(=O)C(C1CC2N(CC1C=C)CCC3=C2NC=4C3=CC=CC4)=COC)C
Compound: Specioside
SMILES: O1[C@]2([C@@]1([C@@H](OC(=O)/C=C/C3=CC=C(O)C=C3)[C@]4([C@@]2([C@@H](OC=C4)O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)[H])[H])[H])CO
Compound: 4-Ethylidene-7-hydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
SMILES: O1C2C3N(CC2)CC=C3COC(=O)C(O)(C(CC(C1=O)=CC)C)C
Compound: (6E,12E)-8,9,16,18-tetrahydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one
SMILES: OC1CCC=CC2=C(C(OC(CC=CC1O)C)=O)C(O)=CC(O)=C2
Compound: isopenicillin N
SMILES: [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CCC[C@H](N)C(O)=O)C(O)=O
Compound: 3-(4-Hydroxyphenyl)prop-2-enal
SMILES: OC1=CC=C(C=C1)C=CC=O
Compound: (5R,9S,12S,13S,14R,20S,23R,24S,25S)-12,17-Bis[(2S)-butan-2-yl]-13-hydroxy-20-[(1R)-1-hydroxyethyl]-23-[(2S,3S,4R)-3-hydroxy-4-methylheptan-2-yl]-25-methoxy-5,9,14,24-tetramethyl-16,22-dioxa-3,7,28-trithia-11,19,30,31,32-pentazatetracyclo[25.2.1.12,5.16,9]dotriaconta-1(29),2(32),6(31),27(30)-tetraene-10,15,18,21-tetrone
SMILES: S1C[C@]2(N=C1[C@@]3(N=C(SC3)C=4N=C(SC4)C[C@H](OC)[C@@H]([C@](OC(=O)[C@@](NC(=O)C(OC(=O)[C@@H]([C@H](O)[C@@](NC2=O)([C@H](CC)C)[H])C)[C@H](CC)C)([C@H](O)C)[H])([C@H]([C@@H](O)[C@@H](CCC)C)C)[H])C)C)C
Compound: 2-(6-hydroxy-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl)prop-2-enoic acid
SMILES: OC1CC(C2C(CC1C(C(O)=O)=C)=C(C(=O)C2)C)C
Compound: Isopetasol
SMILES: O[C@H]1[C@@H]([C@@]2(C(CC1)=CC(=O)C(C2)=C(C)C)C)C
Compound: N-(1H-Indol-3-ylacetyl)isoleucine
SMILES: OC(=O)C(NC(=O)CC=1C=2C(NC1)=CC=CC2)C(CC)C
Compound: 3-(1-Hydroxyethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILES: O=C1N2C(CCC2)C(=O)NC1C(O)C
Compound: 2-[5-[2-[2-[5-(2-Hydroxybutyl)oxolan-2-yl]propanoyloxy]butyl]oxolan-2-yl]propanoic acid
SMILES: O1C(CCC1CC(O)CC)C(C(OC(CC2OC(CC2)C(C)C(O)=O)CC)=O)C
Compound: N-(1,4-dihydroxy-4-methylpentan-2-yl)-3-hydroxy-5-oxo-6-phenylhexanamide
SMILES: OC(CC(NC(=O)CC(O)CC(=O)CC1=CC=CC=C1)CO)(C)C
Compound: 3-[(2,6-Dihydroxy-3,4-dimethylphenyl)methyl]-2,4-dihydroxy-6-methylbenzaldehyde
SMILES: OC=1C(CC=2C(O)=C(C(=CC2O)C)C=O)=C(O)C=C(C1C)C
Compound: (6a)-21,21-O-Dihydroophiobolin G
SMILES: O=C1C2[C@](C[C@@]3([C@]([C@](CC3)([C@@H](C)/C=C\C=C(C)C)[H])(CC=C2CO)[H])C)(C(=C1)C)[H]
Compound: 8,14,16-Trihydroxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-2,10-dione
SMILES: O1C(CCCC(O)CC(=O)CC2=C(C1=O)C(O)=CC(O)=C2)C
Compound: 1-[(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)methyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol
SMILES: O1C2(CC3C4(C(C(CCC4)(C)C)CC=C3C)C)C1C(O)C(=CC2O)CO
Compound: Meranzin hydrate
SMILES: OC(C(O)CC=1C=2OC(=O)C=CC2C=CC1OC)(C)C
Compound: 3-hydroxy-1a,5-bis(hydroxymethyl)-5,6b-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopropa[e]inden-2-one
SMILES: OC1C2C(C3(C(C3)(C1=O)CO)C)CC(C2)(CO)C
Compound: Camellimidazole D
SMILES: O=C1N(CN(CN(C=2N=CN(C21)C)C)C)C
Compound: (24R,25R)-3alpha,7alpha,12alpha,24-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])(CC[C@@]2([C@@H](CC[C@@H](O)[C@@H](C)C(O)=O)C)[H])[H])C
Compound: 7-[4-(4-Fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)pyridin-3-yl]-3,5-dihydroxyhept-6-enoic acid
SMILES: FC1=CC=C(C2=C(C(=NC(=C2C=CC(O)CC(O)CC(O)=O)C(C)C)C(C)C)COC)C=C1
Compound: (22E)-3alpha,6beta,7beta-Trihydroxy-5beta-chol-22-en-24-oic Acid
SMILES: O[C@@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@H](C)/C=C/C(O)=O)[H])(CC[C@@]2([C@@]4([C@]([C@@H]1O)(C[C@H](O)CC4)[H])C)[H])C)[H])[H]
Compound: 4Ah-8,9c-Iminoethanophenanthro(4,5-bcd)furan-5-(6H)-one, 7,7a,8,9-tetrahydro-3-methoxy-12-methyl-
SMILES: O1C2C34C(C(N(CC3)C)CC5=C4C1=C(OC)C=C5)CCC2=O
Compound: [3,4,5-Trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)prop-2-enoate
SMILES: O1C(C(O)C(O)C(O)C1OC2=CC=C(O)C=C2)COC(=O)C=CC3(O)C=CC(=O)C=C3
Compound: alpha-maltose
SMILES: OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: Urceolide
SMILES: O1[C@]2([C@@H](O)[C@H](O)[C@@H](O)[C@@]1(OCC[C@H](CCC=C(C(OC[C@]3(O)[C@@H](O)[C@@](OC3)(OC2)[H])=O)C)C)[H])[H]
Compound: 5-Methoxy-2-methyl-2,3,8,9-tetrahydrofuro[2,3-h]chromen-4-one
SMILES: O1C2=C3CCOC3=CC(OC)=C2C(=O)CC1C
Compound: Vernolepin methanol adduct
SMILES: O1CC2(C(C(O)C(C(O)C2)C(C(OC)=O)=C)C(C1=O)=C)C=C
Compound: 2-[[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[4-(4-hydroxyphenyl)butan-2-yloxy]oxane-3,4,5-triol
SMILES: O1C(C(O)C(O)C(O)C1OC(CCC2=CC=C(O)C=C2)C)COC3OCC(O)(C3O)CO
Compound: Pyrrolo[1,2-a]pyrazine-1,4-dione, 3-[[2-(1,1-dimethyl-2-propenyl)-1H-indol-3-yl]methyl]-2,3,6,7-tetrahydro-, (S)-
SMILES: O=C1N2CCC=C2C(=O)N[C@H]1CC3=C(NC=4C3=CC=CC4)C(C)(C)C=C
Compound: Zataroside B
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC(C(C)C)=C(O)C=C2C)CO
Compound: PC 17:0-20:3-d5_ISTD
SMILES: P(OCC[N+](C)(C)C)(OC([C@](OC(=O)CCCCCCCCC/C=C\C/C=C\C/C=C\CC)(C(OC(=O)CCCCCCCCCCCCCCCC)([2H])[2H])[2H])([2H])[2H])([O-])=O
Compound: 2,3,4a,8-Tetrahydroxy-12b-(5-hydroxy-6-methyloxan-2-yl)oxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
SMILES: O(C12C(O)(CC(O)(C(O)C1=O)C)C=CC3=C2C(=O)C4=C(C3=O)C(O)=CC=C4)C5OC(C(O)CC5)C
Compound: 3,4,8,14,15-Pentahydroxy-2,13,16-trimethyl-6-methylidene-10-oxatetracyclo[7.6.1.02,7.012,16]hexadecan-11-one
SMILES: O1C2C3(C(C4(C(C2O)C(CC(O)C4O)=C)C)C(O)C(O)C(C3C1=O)C)C
Compound: 2-oxophytanic acid
SMILES: CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)C(O)=O
Compound: [(10R,13S,17R)-17-Ethynyl-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILES: O([C@@]1([C@@]2(C(C3C(CC2)[C@@]4(C(CC3)=CC(=O)CC4)[H])CC1)C)C#C)C(=O)C
Compound: 3,12,13,15,16-Pentahydroxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-5-ene-4,11-dione
SMILES: O1C2C3(C(C4(C(C2)C(=CC(=O)C4O)C)C)C(O)C(O)C(C3(O)C(O)C1=O)C)C
Compound: Puwainaphycin D
SMILES: ClC(CCCCCCCCC[C@@H]([C@]1(NC(=O)[C@]2(N(CCC2)C(=O)[C@@H](N(C(=O)[C@@](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@](NC(=O)\C(\NC(=O)[C@@H](NC(=O)[C@@H]1O)C(C)C)=C/C)([C@@H](O)C)[H])C(C)C)CCC(=O)N)([C@@H](OC)C)[H])C)CC(=O)N)[H])[H])C)CC
Compound: 6-Hydroxy-2-(4'-hydroxy-3'-methoxybenzylidene)benzofuran-3(2h)-one
SMILES: O1C2=C(C(=O)C1=CC3=CC(OC)=C(O)C=C3)C=CC(O)=C2
Compound: Dictazoline E
SMILES: O=C1N(C(N([C@]21[C@]([C@@]3(N=C(N(C3=O)C)N)CC4=C2NC=5C4=CC=CC5)(C=6C=7C(NC6)=CC=CC7)[H])C)=N)C
Compound: Isodeoxyelephantopin
SMILES: O1C2C(C(OC(=O)C(C)=C)CC3=CC(OC3=O)CC(=C2)C)C(C1=O)=C
Compound: 4,9-Dihydroxy-6-methyl-3,10-dimethylidene-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-2-one
SMILES: O1C2C(C(O)C=C(CCC(O)C(C2)=C)C)C(C1=O)=C
Compound: Epicatechin 8-C-beta-D-glucopyranoside
SMILES: O1[C@]([C@H](O)C(O)[C@H](O)[C@H]1CO)(C=2C=3O[C@@H]([C@H](O)CC3C(O)=CC2O)C4=CC(O)=C(O)C=C4)[H]
Compound: 3-Hydroxy-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
SMILES: O1CC=2C(=C(O)C(=C(OC)C2C)CC=C(C(O)CC(O)=O)C)C1=O
Compound: 3-(3-Chloro-1,2-dihydroxypropyl)-8-hydroxy-6-methoxyisochromen-1-one
SMILES: ClCC(O)C(O)C=1OC(=O)C=2C(C1)=CC(OC)=CC2O
Compound: 1D-myo-inositol 3-phosphate
SMILES: O[C@H]1[C@H](O)[C@H](O)[C@H](OP(O)(O)=O)[C@@H](O)[C@@H]1O
Compound: 15,16-dimethoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaene-3,9,17-triol
SMILES: OC1CCCCC2=CC(C=3C=C(CC1)C=CC3O)=C(O)C(OC)=C2OC
Compound: (5e)-10-Heptyl-3,4,5,8,9,10-hexahydro-5,8,9-trihydroxy-2h-oxecin-2-one
SMILES: O1C(CCCCCCC)C(O)C(O)C=CC(O)CCC1=O
Compound: 8-[(E)-3-hydroxybut-1-enyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octane-3,8-diol
SMILES: O1C2(C(O)(C(CC(O)C2)(C1)C)/C=C/C(O)C)C
Compound: Methyl (1R,9S,11S,14E,15S,17S)-19-(acetyloxymethyl)-14-ethylidene-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate
SMILES: O1[C@]23NC=4C([C@@]25C([C@]/6(C[C@@]3(N([C@@]1(C5)[H])C\C6=C\C)[H])[H])(COC(=O)C)C(OC)=O)=CC=CC4
Compound: (4Ar,6S,7S,7aR)-6-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
SMILES: P1(O[C@]2([C@](O[C@H](N3C4=NC=NC(N)=C4N=C3)[C@H]2O)(CO1)[H])[H])(O)=O
Compound: 2-[(1S,5S)-5-methyl-4-(3-oxobutyl)cyclohept-3-en-1-yl]prop-2-enoic acid
SMILES: OC(=O)C([C@H]1CC[C@@H](C(=CC1)CCC(=O)C)C)=C
Compound: N-(2-Oxooxolan-3-yl)tetradecanamide
SMILES: O1CCC(NC(=O)CCCCCCCCCCCCC)C1=O
Compound: (1R,4S,8R,9R,10R)-9-hydroxy-9-[2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethyl]-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-one
SMILES: O1C2C3[C@]([C@](O)([C@@H](C2)C)CCC=4C(OC(=O)C4)O)(CCC[C@@]3(C1=O)C)C
Compound: Hypnophilin
SMILES: O1[C@]23[C@]([C@]4([C@@](C2)(CC([C@@H]4O)(C)C)[H])[H])(C(C(=O)[C@@]13[H])=C)C
Compound: 2-Amino-4,6-dimethylpyrimidine
SMILES: N1=C(C=C(N=C1N)C)C
Compound: selenic acid
SMILES: [H]O[Se](=O)(=O)O[H]
Compound: 10-Acetyl-trichoderonic-acid
SMILES: O([C@]1([C@]2([C@@]([C@@H](CC1)C(C)C)(C=C(COC2=O)C(O)=O)[H])[H])CO)C(=O)C
Compound: 3-(2,4-dimethyl-6-oxo-3H-pyran-2-yl)-2-hydroxy-2-methylpropanoic acid
SMILES: O1C(CC(O)(C)C(O)=O)(CC(=CC1=O)C)C
Compound: [(2R,3Z,5R,11R,12R,14R)-16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate
SMILES: O([C@H]1C23C(C(NC2=O)CC4=CC=CC=C4)C(C([C@H](O)C3C=CCC(C(=O)[C@](O)(C=C1)C)C)=C)C)C(=O)C
Compound: 9-[hydroxy-(4-hydroxyphenyl)methyl]-3-(1H-indol-3-ylmethyl)-15-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
SMILES: O=C1N2C(CCC2)C(=O)NCC(=O)NC(C(C)C)C(=O)NCC(=O)NC(C(=O)NCC(=O)NC1CC=3C=4C(NC3)=CC=CC4)C(O)C5=CC=C(O)C=C5
Compound: Methyl 17-(1-hydroxyethyl)-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
SMILES: OC(C1C2N3CC(CC2(C=4NC5=C(C4CC3)C=C(OC)C=C5)C(OC)=O)C1)C
Compound: 1-(furan-3-yl)-4,6-dihydroxy-5,8a-dimethyl-4,6,7,8-tetrahydro-1H-isochromen-3-one
SMILES: O1C(C2(CCC(O)C(=C2C(O)C1=O)C)C)C=3C=COC3
Compound: 11-Ethyl-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,16-triol
SMILES: OC12C3C4N(CC5(C(C4(C6C1C(O)C(C6)C(OC)C2)C(O)CC5)C3)COC)CC
Compound: 3-Hydroxy-3,8-dimethyl-5-(propan-2-ylidene)-1,2,3,3a,4,5,6,8a-octahydroazulen-6-one
SMILES: OC1(C2C(CC1)C(=CC(=O)C(C2)=C(C)C)C)C
Compound: (4-Oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl)methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate
SMILES: [O-][N+]12C(C(CC1)COC(=O)C(O)(C(C)C)C(O)C)CCC2
Compound: methyl (1R,10S,12R,13E,18R)-13-ethylidene-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18-carboxylate
SMILES: O(C(=O)[C@H]1[C@@]23C(=NC=4C2=CC=CC4)[C@]5(N(CC3)C\C(\[C@@]1(C5)[H])=C\C)[H])C
Compound: 8-O-methylsterigmatocystin
SMILES: [H][C@]12OC=C[C@@]1([H])c1c(O2)cc(OC)c2c1oc1cccc(OC)c1c2=O
Compound: 18-Epiormosanine
SMILES: N12C(C3CC(C4NCCCC4C3)(C1)C5NCCCC5)CCCC2
Compound: [3-hydroxy-4-[3-methoxy-3-oxo-2-(4-oxoquinazolin-3-yl)propyl]-2,2-dimethyl-1-oxo-3aH-imidazo[1,2-a]indol-4-yl] 2-methylpropanoate
SMILES: O(C1(C2N(C=3C1=CC=CC3)C(=O)C(N2O)(C)C)CC(N4C(=O)C=5C(N=C4)=CC=CC5)C(OC)=O)C(=O)C(C)C
Compound: Desmethylemetine
SMILES: O(C=1C=C2C3N(CC(C(C3)CC4NCCC=5C4=CC(OC)=C(O)C5)CC)CCC2=CC1OC)C
Compound: (1R,9R,13S,14R,16S,17S,18R)-13-ethyl-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol
SMILES: O[C@H]1[C@@]23[C@@](N(C=4C2=CC=CC4)C)(C5N6[C@]([C@@]1(C(C5)[C@@H]([C@H]6O)CC)[H])(C3)[H])[H]
Compound: [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(6Z)-1-hydroxy-6-(2-hydroxy-2-methylpropylidene)-2,2,4,4-tetramethyl-3,5-dioxocyclohexyl]oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
SMILES: O(C/1(O)C(C(=O)C(C(=O)\C1=C\C(O)(C)C)(C)C)(C)C)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)COC(=O)C3=CC(O)=C(O)C(O)=C3
Compound: [1,6]Dioxacyclododecino[2,3,4-gh]pyrrolizine-2,7-dione, 3-ethylidene-3,4,5,6,9,11,13,14,14a,14b-decahydro-6-hydroxy-6-methyl-5-methylene-, (3Z,6R,14aR,14bR)-
SMILES: O1C2C3N(CC2)CC=C3COC(=O)C(O)(C(CC(C1=O)=CC)=C)C
Compound: (2Z,4E)-5-[(1R,3R,5R,8S)-8-hydroxy-1,5-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoic acid
SMILES: O1[C@]2([C@@](O)([C@](C[C@@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO)C2)(C1)C)/C=C/C(/C)=C\C(O)=O)C
Compound: 18-Hydroxy-11,17-dimethoxyyohimban-16-carboxylic acid
SMILES: O(C1C(C2C(CN3C(C2)C=4NC5=C(C4CC3)C=CC(OC)=C5)CC1O)C(O)=O)C
Compound: (2S,3R,4S,5R)-2-[[2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracos-4-en-9-yl]oxy]oxane-3,4,5-triol
SMILES: O1C23OC(C1CC(C3C4(C(C=5C6(C7(C6)C(C(C(O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)CC7)(C)C)CC5)CC4)(C2O)C)C)C)C(O)(C)C
Compound: 3-(1H-Indol-3-yl)-2-(trimethylazaniumyl)propanoate
SMILES: [O-]C(=O)C([N+](C)(C)C)CC=1C=2C(NC1)=CC=CC2
Compound: fluoroacetate
SMILES: [O-]C(=O)CF
Compound: 2-Amino-6-(trimethylazaniumyl)hexanoate
SMILES: [O-]C(=O)C(N)CCCC[N+](C)(C)C
Compound: 2-Amino-3-(hydroxysulfonylthio)propionic acid
SMILES: S(S(O)(=O)=O)CC(N)C(O)=O
Compound: Methyl (12S,14S,15E)-15-ethylidene-13-(hydroxymethyl)-3-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate
SMILES: OCC1([C@]2(N3C(C[C@]1(/C(/C3)=C\C)[H])C=4N(C=5C(C4C2)=CC=CC5)C)[H])C(OC)=O
Compound: 2-Amino-5-[[1-(carboxymethylamino)-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
SMILES: O=C(NC(CC)C(=O)NCC(O)=O)CCC(N)C(O)=O
Compound: Diazaquinomycin A
SMILES: O=C1C=2C(CCC)=C(C(=O)NC2C(=O)C=3NC(=O)C(=C(C31)CCC)C)C
Compound: 2-Amino-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid
SMILES: SCC(NC(=O)CCC(N)C(O)=O)C(O)=O
Compound: 2-Hydroxy-2-(4-hydroxyphenyl)propanoic acid
SMILES: OC(C1=CC=C(O)C=C1)(C)C(O)=O
Compound: (Z)-4-[[3,3-Dimethyl-2-[[3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
SMILES: O=C(NC(C(C)(C)C)C(=O)N(C(C(C)C)/C=C(/C)\C(O)=O)C)C(NC)C(C=1C=2C(N(C1)C)=CC=CC2)(C)C
Compound: 5-(Hydroxymethyl)-3-(1-hydroxy-5-methylhexyl)oxolan-2-one
SMILES: O1C(CC(C(O)CCCC(C)C)C1=O)CO
Compound: 19-Acetyltabersonine
SMILES: O([C@@H]([C@@]12[C@@]3(N(CC[C@]34C(NC=5C4=CC=CC5)=C(C1)C(OC)=O)CC=C2)[H])C)C(=O)C
Compound: 1D-5-O-methyl-chiro-inositol
SMILES: CO[C@H]1[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: [6-Formyl-5-hydroxy-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate
SMILES: O1C2C(C(OC(=O)C(C)=C)C(O)C(=CCCC(=C2)CO)C=O)C(C1=O)=C
Compound: (2Z,4E,6S,7S,8R,9R,10R)-10-[(1S,3S,4R,5S)-1,4-Dimethyl-2,8-dioxabicyclo[3.2.1]octan-3-yl]-7,9-dihydroxy-2-(hydroxymethyl)-6,8-dimethylundeca-2,4-dienamide
SMILES: O1[C@]([C@@H]([C@]2(O[C@@]1(CC2)C)[H])C)([C@@H]([C@H](O)[C@@H]([C@@H](O)[C@@H](C)/C=C/C=C(/CO)\C(=O)N)C)C)[H]
Compound: (5-Acetyloxy-6-hydroxy-10a-methoxy-4,7,11b-trimethyl-9-oxo-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-4-yl)methyl acetate
SMILES: O(C1C2C(C3C(C1O)C(C=4C(OC(=O)C4)(OC)C3)C)(CCCC2(COC(=O)C)C)C)C(=O)C
Compound: N-[(2z)-3,7-Dimethylocta-2,6-Dien-1-Yl]-N'-[(1r,3s,5r,7r)-Tricyclo[3.3.1.1~3,7~]dec-2-Yl]ethane-1,2-Diamine
SMILES: N(C1C2CC3CC1CC(C2)C3)CCNC/C=C(\CCC=C(C)C)/C
Compound: MEGxp0_000538
SMILES: OC12C(C(O)(CC1OC(=O)/C=C/C3=CC=C(OC)C=C3)C)C(OC=C2)OC4OC(C(O)C(O)C4O)CO
Compound: (1R)-2,2,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol
SMILES: O[C@H]1C(C(=C(CC1)C)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(\C=C\C=C(\C=C\C=2C(CCCC2C)(C)C)/C)/C)(C)C
Compound: Actiphenol
SMILES: O=C1NC(=O)CC(C1)CC(=O)C=2C(O)=C(C=C(C2)C)C
Compound: 1,7-Bis(3,4-dihydroxyphenyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyheptan-3-one
SMILES: O(C1OCC(O)C(O)C1O)C(CCC2=CC(O)=C(O)C=C2)CC(=O)CCC3=CC(O)=C(O)C=C3
Compound: Methyl 12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate
SMILES: OC1(C2N(C3=C(C42C5N(CC4)CC=CC5(C1O)CC)C=CC(OC)=C3)C)C(OC)=O
Compound: 2-[5-[2-[2-[5-(2-Hydroxypropyl)oxolan-2-yl]propanoyloxy]propyl]oxolan-2-yl]propanoic acid
SMILES: O1C(CCC1CC(O)C)C(C(OC(CC2OC(CC2)C(C)C(O)=O)C)=O)C
Compound: 7-hydroxyisoflavone 7-O-beta-D-glucoside
SMILES: OC[C@H]1O[C@@H](Oc2ccc3c(c2)occ(-c2ccccc2)c3=O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: SCHEMBL21397201
SMILES: OC1=C(CC2(C3C(CCC2C)(C(=CCC3)C)C)C)C(=O)C(=O)C=C1NCC(O)=O
Compound: (R)-3-Amino-4-phenylbutanoic acid
SMILES: OC(=O)C[C@H](N)CC1=CC=CC=C1
Compound: Octyl-3,5-di-tert-butyl-4-hydroxy-hydrocinnamate
SMILES: OC1=C(C(C)(C)C)C=C(C=C1C(C)(C)C)CCC(OCCCCCCCC)=O
Compound: Phakellistatin 13
SMILES: O=C1N2[C@@](CCC2)(C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)NCC(=O)N4[C@@](CCC4)(C(=O)N[C@](C(=O)N[C@H](C(=O)N[C@H]1CC=5C=6C(NC5)=CC=CC6)CC(C)C)([C@H](O)C)[H])[H])[H]
Compound: 2,6-Cyclolycopene-1,5-diol
SMILES: OC1(C(C(CC1)C(O)(C)C)/C=C/C(/C)=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
Compound: 3-Hydroxy-3',4'-didehydro-beta,psi-caroten-4-one
SMILES: OC1CC(C(=C(C1=O)C)/C=C/C(/C)=C/C=C/C(/C)=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: Teadenol A
SMILES: O1[C@]2([C@](OC(=CC2=C)C(O)=O)(CC=3C1=CC(O)=CC3O)[H])[H]
Compound: 4-Ketozeinoxanthin
SMILES: O[C@H]1CC(C(=C(C1=O)C)\C=C\C(\C)=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C\[C@@H]2C(CCC=C2C)(C)C)/C)/C)\C)(C)C
Compound: 3-(4-Hydroxy-2,2-dimethyl-1-oxo-3,3a-dihydroimidazo[1,2-a]indol-4-yl)-2-(4-oxoquinazolin-3-yl)propanoic acid
SMILES: OC1(C2N(C=3C1=CC=CC3)C(=O)C(N2)(C)C)CC(N4C(=O)C=5C(N=C4)=CC=CC5)C(O)=O
Compound: Alloxanthin/Tetradehydrozeaxanthin/(Cynthiaxanthin)/(Pectenoxanthin)
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#CC=2C(C[C@H](O)CC2C)(C)C)\C)\C)(C)C
Compound: [(2R,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 7-methyloctanoate
SMILES: O([C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)COC(=O)CCCCCC(C)C)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO
Compound: 1,3,4-Trihydroxy-5-[(E)-3-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoyl]oxycyclohexane-1-carboxylic acid
SMILES: O(C1CC(O)(CC(O)C1O)C(O)=O)C(=O)/C=C/C2=CC=3C(C(OC3C(OC)=C2)C4=CC(OC)=C(O)C=C4)CO
Compound: 12-Epinapelline
SMILES: OC1C23C4C5(C6C3N(CC(C2C6)(CC1)C)CC)CC(C(O)C4)C(C5O)=C
Compound: Isopteropodin
SMILES: O1C(C2C(CC3N(C2)CCC34C=5C(NC4=O)=CC=CC5)C(=C1)C(OC)=O)C
Compound: methyl 2-[1,3,8-trihydroxy-8-(hydroxymethyl)-4a-methyl-5-oxo-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]prop-2-enoate
SMILES: OC1(C2C(CC(O)C(C2O)C(C(OC)=O)=C)(C(=O)CC1)C)CO
Compound: Soyasapogenol M1
SMILES: OC1C(C2C(C3C(C4(C(C5C(CC4)(C=CC(C5)(C)C)C)=CC3)C)(CC2)C)(CC1)C)(CO)C
Compound: 2-(hydroxymethyl)-8-(2-hydroxypropan-2-yl)-1-methyltetracyclo[4.4.0.02,4.03,7]decan-5-ol
SMILES: OC1C2C3(C2C4C1C3(CCC4C(O)(C)C)C)CO
Compound: Soyasapogenol B base + O-HexA-Pen
SMILES: O(C1C(C2C(C3C(C4(C(C5C(CC4)(C(O)CC(C5)(C)C)C)=CC3)C)(CC2)C)(CC1)C)(CO)C)C6OC(C(O)C(O)C6OC7OCC(O)C(O)C7O)C(O)=O
Compound: Picrotin, analytical standard
SMILES: O1C23C4(C(O)(CC12)C5C(C(OC5=O)C4OC3=O)C(O)(C)C)C
Compound: 2-(Hydroxymethyl)-6-[[3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy]oxane-3,4,5-triol
SMILES: O1C(C(O)C(O)C1(O)CO)COC2OC(C(O)C(O)C2O)CO
Compound: 2-coumaric acid
SMILES: [H]C(=Cc1ccccc1O)C(O)=O
Compound: [10,11-Dihydroxy-6-(methoxymethyl)-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl] 2-methylprop-2-enoate
SMILES: O1C2(O)C(O)(CC(OC(=O)C(C)=C)C=3C(OC(=O)C3COC)=CC1(CC2)C)C
Compound: Solasodiene
SMILES: O1C2C(C3(C(C4C(CC3)C5(C(=CC4)C=CCC5)C)C2)C)C(C16NCC(CC6)C)C
Compound: 5,7-Dimethoxy-2-(7-methoxy-1,3-benzodioxol-5-yl)-3-methyl-3a-prop-2-enyl-2,3,4,5-tetrahydro-1-benzofuran-6-one
SMILES: O1C(C(C2(CC(OC)C(=O)C(OC)=C12)CC=C)C)C3=CC=4OCOC4C(OC)=C3
Compound: Furostane base-2H + O-Hex
SMILES: O1C2C(C3(C(C4C(CC3)C5(C(=CC4)CC(O)CC5)C)C2)C)C(C1(O)CCC(COC6OC(C(O)C(O)C6O)CO)C)C
Compound: 2,3,14-Trihydroxy-10,13-dimethyl-17-(2,3,6-trihydroxy-5,6-dimethylheptan-2-yl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
SMILES: OC12C(C(CC1)C(O)(C(O)CC(C(O)(C)C)C)C)(CCC3C4(C(CC(O)C(O)C4)C(=O)C=C23)C)C
Compound: Solasodine base + 2H, 1O, O-Hex-Hex-Hex-Pen
SMILES: O1C2C(C3(C(C4C(C5(C(CC4)CC(OC6OC(C(OC7OC(C(O)C(OC8OCC(O)C(O)C8O)C7OC9OC(C(O)C(O)C9O)CO)CO)C(O)C6O)CO)CC5)C)CC3)C2)C)C(C%10NCC(CC1%10O)C)C
Compound: (3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl) acetate
SMILES: O1C2C3C(CC(OC(=O)C)C3=C)C(CCC2C(C1=O)=C)=C
Compound: [6-[2-[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILES: O(C1C(O)C(O)C(OC1C2=C(O)C3=C(OC(=CC3=O)C4=CC=C(O)C=C4)C=C2O)CO)C5OC(C(O)C(O)C5O)COC(=O)C=CC6=CC(OC)=C(O)C=C6
Compound: 2-(4-Hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
SMILES: O1C(C(O)CC=2C1=CC(O)=CC2O)C3=CC=C(O)C=C3
Compound: Methyl 3-ethenyl-4-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-ylmethyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
SMILES: O(C1OC=C(C(CC2NCCC3=C2NC=4C3=CC=CC4)C1C=C)C(OC)=O)C5OC(C(O)C(O)C5O)CO
Compound: N-acetylphenylethylamine
SMILES: CC(=O)NCCc1ccccc1
Compound: 2,3,4'-Trihydroxy-4-methoxybenzophenone
SMILES: O(C1=C(O)C(O)=C(C(=O)C2=CC=C(O)C=C2)C=C1)C
Compound: 2-[2-Pent-2-enyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]acetic acid
SMILES: O(C1C(C(CC1)CC(O)=O)CC=CCC)C2OC(C(O)C(O)C2O)CO
Compound: (24Z)-26-(Hexopyranosyloxy)-1,21-dihydroxy-9,19-cyclolanost-24-en-3-yl hexopyranoside
SMILES: OC1C23C4(C2)C(C5(C(CC4)(C(CC5)C(CC/C=C(\COC6OC(C(O)C(O)C6O)CO)/C)CO)C)C)CCC3C(C(OC7OC(C(O)C(O)C7O)CO)C1)(C)C
Compound: 9,13,13-Trimethyl-3-oxo-2-oxatetracyclo[7.6.1.01,6.012,15]hexadecane-5-carboxylic acid
SMILES: O1C23C4C(C(C4)(C)C)CCC(C2)(CCC3C(CC1=O)C(O)=O)C
Compound: Methyl 3,5-dimethoxy-2-(5-methoxy-4-oxo-6-prop-1-enylpyran-3-carbonyl)benzoate
SMILES: O(C=1C(=C(C=C(OC)C1)C(OC)=O)C(=O)C=2C(=O)C(OC)=C(OC2)C=CC)C
Compound: 4-[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-2-yl 3-(4-hydroxyphenyl)prop-2-enoate
SMILES: O1C(C(O)C(O)C(O)C1OC(CC(OC(=O)C=CC2=CC=C(O)C=C2)C)C)CO
Compound: 4-acetyloxy-8-(3-oxo-2-pent-2-enylcyclopenten-1-yl)octanoic acid
SMILES: O(C(CCCCC=1CCC(=O)C1CC=CCC)CCC(O)=O)C(=O)C
Compound: 6a,7,8-Trihydroxy-3-methyl-3,4,5,6,7,12a-hexahydro-2H-benzo[a]anthracene-1,12-dione
SMILES: OC12C(C3=C(CC1)CC(CC3=O)C)C(=O)C4=C(C2O)C(O)=CC=C4
Compound: [13-Acetyloxy-7-(furan-3-yl)-19-hydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecan-15-yl] acetate
SMILES: O1C23C4(C(C5(C(CC4O)C(C(OC(=O)C)CC5OC(=O)C)(C)C)C)CCC2(C(OC(=O)C13)C=6C=COC6)C)C
Compound: 8-(3-Oxo-2-(pent-2-enyl) cyclopentenyl)octanoic acid
SMILES: O=C1C(=C(CCCCCCCC(O)=O)CC1)CC=CCC
Compound: (3R,5S,7R,9S,10S,12S,13R,17R)-17-((2R)-4-(3-(Hydroxymethyl)oxetan-2-yl)butan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
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](CCC5OCC5CO)C)[H])[H])C
Compound: (R)-4-((3R,5S,8R,9S,10S,13R,14S,17R)-3-Hydroxy-10,13-dimethyl-7-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pent-2-enoic acid
SMILES: O=C1[C@]2([C@]3([C@@]([C@](CC3)([C@H](C)/C=C/C(O)=O)[H])(CC[C@@]2([C@@]4([C@](C1)(C[C@H](O)CC4)[H])C)[H])C)[H])[H]
Compound: 3alpha,7alpha,12alpha,26-Tetrahydroxy-5alpha-cholestan-27-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])(CC[C@@]2([C@@H](CCCC(CO)C(O)=O)C)[H])[H])C
Compound: 3alpha,7alpha,15beta-Trihydroxy-5beta-cholane-24-oic acid methyl ester
SMILES: O[C@H]1[C@@]2([C@@]([C@](C1)([C@@H](CCC(OC)=O)C)[H])(CC[C@]3([C@]2([C@H](O)C[C@]4([C@@]3(CC[C@@H](O)C4)C)[H])[H])[H])C)[H]
Compound: 7beta,12beta-Dihydroxy-5beta-cholan-24-oic 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: (3S,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-((R)-7-Hydroxy-6-(hydroxymethyl)heptan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
SMILES: O[C@@H]1C2([C@]([C@]3([C@@](C4([C@@](C[C@H]3O)(C[C@@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@H]2C(CCCC(CO)CO)C)[H])C
Compound: (2R,3R,6R)-6-((3R,5S,7R,9S,10S,13R,14S,17R)-3,7-Dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-hydroxy-2-methylheptanoic acid
SMILES: OC1C2[C@]3([C@@]([C@](CC3)([C@@H](CC[C@@H](O)[C@@H](C)C(O)=O)C)[H])(CC[C@@]2([C@@]4([C@](C1)(C[C@H](O)CC4)[H])C)[H])C)[H]
Compound: 3beta,7beta,12beta-Trihydroxy-5beta-cholan-24-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])(CC[C@@]2([C@@H](CCC(O)=O)C)[H])[H])C
Compound: Valine conjugated chenodeoxycholic acid
SMILES: O[C@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC(=O)NC(C(C)C)C(O)=O)C)[H])(CC[C@@]2([C@@]4([C@](C1)(C[C@H](O)CC4)[H])C)[H])C)[H])[H]
Compound: 3alpha,6beta,7beta,12alpha-Tetrahydroxy-5alpha-cholan-24-oic Acid
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@@]([C@H](O)[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: (6R)-2-Methyl-6-((2R,3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-2,3,7,12-tetrahydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)heptanoic acid
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@@](C[C@H]3O)(C[C@H](O)[C@H](O)C4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCCC(C)C(O)=O)C)[H])[H])C
Compound: 24-Hydroxychola-4-ene-3-one
SMILES: O=C1CC[C@@]2([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CCCO)C)[H])(CC3)C)[H])(CCC2=C1)[H])[H])C
Compound: Methyl (R)-4-((3R,5S,7R,8S,9S,10S,13R,14R,17R)-3,7,14-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate
SMILES: O[C@]12[C@@]([C@](CC1)([C@@H](CCC(OC)=O)C)[H])(CC[C@]3([C@]2([C@H](O)C[C@]4([C@@]3(CC[C@@H](O)C4)C)[H])[H])[H])C
Compound: Sarcoursodeoxycholic acid
SMILES: O[C@@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC(=O)N(CC(O)=O)C)C)[H])(CC[C@@]2([C@@]4([C@](C1)(C[C@H](O)CC4)[H])C)[H])C)[H])[H]
Compound: 2-((4R)-4-((3R,5S,7R,9S,10S,13S,14S,16R)-3,7,16-Trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid
SMILES: S(O)(=O)(=O)CCNC(=O)CC[C@H]([C@@]1([C@@]2([C@]([C@]3([C@@]([C@@]4([C@](C[C@H]3O)(C[C@H](O)CC4)[H])C)(CC2)[H])[H])(C[C@H]1O)[H])C)[H])C
Compound: 5-Amino-5-oxo-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]pentanoic 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)NC(CCC(=O)N)C(O)=O)C)[H])[H])C
Compound: Methyl-3,7,12-trihydroxycholest-24-ene-26-oate
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](CC/C=C(\C)/C(OC)=O)C)[H])[H])C
Compound: (6R)-2-Hydroxy-2-methyl-6-((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)heptyl hydrogen sulfate
SMILES: S(OCC(O)(CCCC([C@@H]1C2([C@]([C@]3([C@@](C4([C@](C[C@H]3O)(C[C@H](O)CC4)[H])C)(C[C@@H]2O)[H])[H])(CC1)[H])C)C)C)(O)(=O)=O
Compound: Cholic acid 3-sulfate
SMILES: S(O[C@H]1C[C@@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CCC(O)=O)C)[H])([C@@H](O)C3)C)[H])([C@H](O)C2)[H])[H])(CC1)C)[H])(O)(=O)=O
Compound: MCULE-7899134902
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=C(C=C2)/C=C/C(=O)C3=C(O)C=C(O)C=C3)COC(=O)/C=C/C4=CC=C(O)C=C4
Compound: 5-Pentadec-8-enylbenzene-1,3-diol
SMILES: OC1=CC(CCCCCCCC=CCCCCCC)=CC(O)=C1
Compound: Clovanediol diacetate
SMILES: O(C1C23C(C(C1)(C)C)CCC(C2)(C(OC(=O)C)CC3)C)C(=O)C
Compound: 12-[(Cyclohexylcarbamoyl)amino]dodecanoic acid
SMILES: O=C(NC1CCCCC1)NCCCCCCCCCCCC(O)=O
Compound: 2H-3-Benzoxacyclododecin-2,10(1H)-dione, 4,5,6,7,8,9-hexahydro-11,13-dihydroxy-4-methyl-, (S)-
SMILES: O1C(CCCCCC(=O)C2=C(CC1=O)C=C(O)C=C2O)C
Compound: Dalbergione, 4-methoxy-4'-hydroxy-
SMILES: O(C=1C(=O)C=C(C(C2=CC=C(O)C=C2)C=C)C(=O)C1)C
Compound: Anguidine
SMILES: O1C2(C3(C4(C(OC2C(O)C3OC(=O)C)C=C(CC4)C)COC(=O)C)C)C1
Compound: 3-(3,12,14-Trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)-2H-furan-5-one
SMILES: OC12C3C(C4(C(CC3)CC(O)CC4)C)CC(O)C1(C(CC2)C=5COC(=O)C5)C
Compound: AgelasineE/F
SMILES: N1(C/C=C(\CC/C=C(\CCC2C(CCCC2=C)(C)C)/C)/C)C=3C([N+](=C1)C)=NC=NC3N
Compound: Antipain (dihydrochloride)
SMILES: O=C(NC(CCCN=C(N)N)C=O)C(NC(=O)C(NC(=O)NC(CC1=CC=CC=C1)C(O)=O)CCCN=C(N)N)C(C)C
Compound: [(2R,3R,4R,5R,6S)-4,5-Dihydroxy-6-methyl-2-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]methoxy]oxan-3-yl] (E)-3-phenylprop-2-enoate
SMILES: O1[C@@H](OC[C@H]2O[C@@H](OC(=O)/C=C/C3=CC=CC=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](OC(=O)/C=C/C4=CC=CC=C4)[C@H](O)[C@@H](O)[C@@H]1C
Compound: (2S,3R,10R,13R,14S)-2,3,14-Trihydroxy-10,13-dimethyl-17-[(2R,3R,5R)-2,3,5-trihydroxy-5,6-dimethylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
SMILES: O[C@]12[C@@](C(CC1)[C@@](O)([C@H](O)C[C@@](O)(C(C)C)C)C)(CCC3[C@@]4(C(C[C@@H](O)[C@@H](O)C4)C(=O)C=C23)C)C
Compound: (3R)-3',4'-Didehydro-beta,psi-carotene-3-ol
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=C/C=C(C)C)\C)\C)\C)(C)C
Compound: (3R,3'S)-Crassostreaxanthin B
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(=O)C\C(=C(\C[C@H](O)CC(=O)C)/C)\C)\C)\C)(C)C
Compound: Diadinochrome A
SMILES: O1[C@]2(C(C(C[C@H](O)C2)(C)C)=C[C@H]1\C(\C)=C\C=C\C(\C)=C\C=C\C=C(\C=C\C=C(\C#CC=3C(C[C@H](O)CC3C)(C)C)/C)/C)C
Compound: 8-Benzyl-9,10-dimethoxy-5,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinoline
SMILES: O(C=1C=2C(N3CCC=4C(C3=CC2C=CC1OC)=CC=5OCOC5C4)CC6=CC=CC=C6)C
Compound: (12S)-4,5-Dimethoxy-12-methyl-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,11(15)-tetraen-14-one
SMILES: O1[C@H](C=2N3C(CCC2C1=O)C=4C(CC3)=CC(OC)=C(OC)C4)C
Compound: [(1S,2R,3S,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[2-(diethylamino)ethylsulfanyl]acetate
SMILES: S(CC(O[C@H]1[C@]2([C@]3([C@@]([C@H]([C@H](O)[C@](C1)(C)C=C)C)(CCC2C)CCC3=O)[H])C)=O)CCN(CC)CC
Compound: (3S)-3alpha-[1-(1,1-Dimethyl-2-propenyl)-1H-indole-3-ylmethyl]-6alpha-[2-(1,1-dimethyl-2-propenyl)-1H-indole-3-ylmethyl]piperazine-2,5-dione
SMILES: O=C1N[C@@H](CC=2C=3C(N(C(C)(C)C=C)C2)=CC=CC3)C(=O)N[C@H]1CC4=C(NC=5C4=CC=CC5)C(C)(C)C=C
Compound: Cycloart-25-ene-3|A,24-diol
SMILES: OC1C(C2C3(C4(C3)C(C5(C(CC4)(C(CC5)C(CCC(O)C(C)=C)C)C)C)CC2)CC1)(C)C
Compound: 1-(3,5-Dihydroxyphenyl)-12-hydroxytridecan-2-one
SMILES: OC(CCCCCCCCCC(=O)CC1=CC(O)=CC(O)=C1)C
Compound: (3As,6S,7R,8aR)-8-hydroxy-6,8-dimethyl-3-methylidenespiro[4,5,6,8a-tetrahydro-3aH-cyclohepta[b]furan-7,5'-oxolane]-2,2'-dione
SMILES: O1[C@]2(C(O)([C@@]3(OC(=O)C([C@@]3(CC[C@@H]2C)[H])=C)[H])C)CCC1=O
Compound: 10-Hexyl-11,12-dioxatricyclo[7.2.1.01,6]dodecane-2,3-diol
SMILES: O1C23OC(C1CCC2CCC(O)C3O)CCCCCC
Compound: (2R,3S,4S,5R,6S)-2-[[(2S,3R,4R)-3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC(OC)=C(OC)C(OC)=C2)CO[C@H]3OC[C@@](O)([C@H]3O)CO
Compound: (2S,3S,9R,13R,14S,16R)-2,3,16-Trihydroxy-17-[(2R)-2-hydroxy-6-methyl-3-oxohept-6-en-2-yl]-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
SMILES: O[C@H]1C([C@@]2([C@](C3[C@](C4C(=CC3)C([C@H](O)[C@@H](O)C4)(C)C)(C(=O)C2)C)(C1)C)C)C(O)(C)C(=O)CCC(C)=C
Compound: Brachystamide B
SMILES: O1C=2C=C(\C=C\CCCCCCCC/C=C/C=C/C(=O)NCC(C)C)C=CC2OC1
Compound: Guineensine
SMILES: O1C=2C=C(\C=C\CCCCCC/C=C/C=C/C(=O)NCC(C)C)C=CC2OC1
Compound: 3-[5-acetyl-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoic acid
SMILES: O=C(C=1NC=C(C1CC(O)=O)CCC(O)=O)C
Compound: [5,8a-bis(hydroxymethyl)-2,5-dimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol
SMILES: OCC12C(C(CCC1)(CO)C)CC=C(C2CO)C
Compound: Teucardoside
SMILES: O([C@]12[C@]([C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO)OC=C1)(C(=CC2=O)C)[H])[C@@H]4O[C@H]([C@H](O)[C@@H](O)[C@H]4O)C
Compound: 5-oxo-L-proline
SMILES: OC(=O)[C@@H]1CCC(=O)N1
Compound: (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aR,9R,14bS)-9-hydroxy-14b-(hydroxymethyl)-4,4,6a,6b,8a,11,11-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
SMILES: O([C@@H]1C(C2[C@@](C3[C@]([C@]4(C(C5[C@@](CC4)([C@H](O)CC(C5)(C)C)C)=CC3)C)(CC2)C)(CC1)CO)(C)C)[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O[C@@H]8O[C@H]([C@H](O)[C@@H](O)[C@H]8O)C)C(O)=O
Compound: 3a-hydroxy-3,5a,9-trimethyl-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one
SMILES: O1C2C(O)(CCC3(C2=C(CCC3)C)C)C(C1=O)C
Compound: Pantoyl lactone glucoside
SMILES: O([C@@H]1C(COC1=O)(C)C)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO
Compound: [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2-hydroxycyclohexyl)oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILES: O(C1C(O)CCCC1)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)COC(=O)/C=C/C3=CC(O)=C(O)C=C3
Compound: [6-(furan-3-yl)-6,8,12,16,21-pentahydroxy-7,15-dimethyl-9-oxo-3,17,19-trioxaheptacyclo[9.9.3.01,10.02,4.02,7.011,18.015,23]tricosan-14-yl] 2-methylbutanoate
SMILES: O1C23C45C(C67C(CC4O)C(C(OC(=O)C(CC)C)CC6O)(C(OC7OC5)O)C)C(=O)C(O)C2(C(O)(CC13)C=8C=COC8)C
Compound: (4aR,5S,8aS,9aR)-9a-hydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-2-one
SMILES: O1[C@]2(O)C[C@]3([C@@]([C@H](CCC3)C)(CC2=C(C1=O)C)C)[H]
Compound: Glutamylvalylphenylalanine
SMILES: O=C(NC(CC1=CC=CC=C1)C(O)=O)C(NC(=O)C(N)CCC(O)=O)C(C)C
Compound: Diatoxanthin
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#CC=2C(C[C@H](O)CC2C)(C)C)/C)/C)(C)C
Compound: 2-[4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3,5-dimethoxyphenyl]-5,7-dihydroxychromen-4-one
SMILES: O(C(C(O)C1=CC(OC)=C(O)C=C1)CO)C2=C(OC)C=C(C=C2OC)C=3OC=4C(C(=O)C3)=C(O)C=C(O)C4
Compound: Leucyl-proline
SMILES: O=C(N1C(CCC1)C(O)=O)C(N)CC(C)C
Compound: 3,5,3'-triiodothyropyruvic acid
SMILES: OC(=O)C(=O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1
Compound: 3a,7a,14a-(OH)3-5b-cholanic acid
SMILES: O[C@]12[C@@]([C@](CC1)([C@@H](CCC(O)=O)C)[H])(CC[C@]3([C@]2([C@H](O)C[C@]4([C@@]3(CC[C@@H](O)C4)C)[H])[H])[H])C
Compound: ((R)-4-((3R,5R,6S,7R,8S,9S,10R,13R,14S,17R)-3,6,7-Trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pent-2-enoyl)glycine
SMILES: O[C@@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@H](C)/C=C/C(=O)NCC(O)=O)[H])(CC[C@@]2([C@@]4([C@]([C@@H]1O)(C[C@H](O)CC4)[H])C)[H])C)[H])[H]
Compound: (3S,5R,7R,8R,9S,10S,13S,14S,16R,17R)-17-((2R)-7-Acetoxy-6-methylheptan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,16-triyl triacetate
SMILES: O(C1[C@]2([C@]3(C([C@H](C(OC(=O)C)C3)C(CCCC(COC(=O)C)C)C)(CC[C@@]2(C4([C@@](C1)(CC(OC(=O)C)CC4)[H])C)[H])C)[H])[H])C(=O)C
Compound: 3a,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](C[C@H]3O)([C@@H](O)[C@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCC(O)=O)C)[H])[H])C
Compound: beta-D-Glucopyranose, 1-O-[(3beta,5xi,9xi)-3-[(6-deoxy-3-O-beta-D-glucopyranosyl-alpha-L-mannopyranosyl)oxy]-23-hydroxy-28-oxoolean-12-en-28-yl]-
SMILES: O([C@@H]1[C@](C2[C@@](C3[C@]([C@]4(C([C@]5([C@@](CC4)(CCC(C5)(C)C)C(O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO)=O)[H])=CC3)C)(CC2)C)(CC1)C)(CO)C)[C@@H]7O[C@H]([C@H](O)[C@@H](O[C@@H]8O[C@@H]([C@@H](O)[C@H](O)[C@H]8O)CO)[C@H]7O)C
Compound: Methyl 7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
SMILES: O(C1OC=C(C2C1C(=CC2)CO)C(OC)=O)C3OC(C(O)C(O)C3O)CO
Compound: N-Acetylcytisine
SMILES: O=C1N2CC3CC(CN(C3)C(=O)C)C2=CC=C1
Compound: N-p-Anisoyldeoxycytidine
SMILES: O1[C@H]([C@H](O)CC1N2C=CC(=NC2=O)NC(=O)C3=CC=C(OC)C=C3)CO
Compound: 9,14-Dimethyl-5-methylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-ene-4,11-dione
SMILES: O1C2(C3C4OC(=O)C(C4CCC(=C3C(=O)C12)C)=C)C
Compound: 4-Hydroxymellein, (3S-cis)-
SMILES: O1[C@H]([C@@H](O)C2=C(C1=O)C(O)=CC=C2)C
Compound: gamma-tocopherol
SMILES: CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2cc(O)c(C)c(C)c2O1
Compound: (3R,6R,9S,12R,15S,18R,21R,24R)-3-(4-aminobutyl)-21-benzyl-15,24-bis[(2S)-butan-2-yl]-6-[(2R)-butan-2-yl]-12-methyl-18-(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone
SMILES: O=C1N[C@H](CCCCN)C(=O)N[C@]([C@H](CC)C)(C(=O)N[C@@H](C(=O)N[C@H](CC(C)C)C(=O)N[C@@]([C@H](CC)C)(C(=O)N[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@]1([C@@H](CC)C)[H])C)[H])CC2=CC=CC=C2)[H]
Compound: Channaine
SMILES: O1C23N4C5C(C(C2=CC6(C(NCC6)C3)C7=CC(OC)=C(OC)C=C7)CC1(O)C5)(CC4)C8=CC(OC)=C(OC)C=C8
Compound: Microminutin
SMILES: O1CC(=C(C=2C=3OC(=O)C=CC3C=CC2OC)C1=O)C
Compound: Koninginin E
SMILES: O1[C@@](CCC2=C1[C@H](O)CCC2=O)([C@@H](O)CCCCCC)[H]
Compound: (E)-7-(4-Methoxy-5-methyl-6-oxopyran-2-yl)-5-methyloct-6-enoic acid
SMILES: O1C(\C(=C\C(CCCC(O)=O)C)\C)=CC(OC)=C(C1=O)C
Compound: 2,3,5,7-Tetramethoxy-9,10-dihydrophenanthrene
SMILES: O(C=1C2=C(CCC=3C2=CC(OC)=C(OC)C3)C=C(OC)C1)C
Compound: 3-Hydroxy-5-(3-hydroxy-5-(3,5-dihydroxydecanoyloxy)decanoyloxy)decanoic acid
SMILES: O(C(CC(O)CC(OC(CCCCC)CC(O)CC(O)=O)=O)CCCCC)C(=O)CC(O)CC(O)CCCCC
Compound: Diterpene deriv 329
SMILES: O=C1CC2C(C(CCC2(C(=C1)C)C)C)(CCC(CC(O)=O)C)C