MonarchInit/C3PO huggingface dataset:
Compound: Hapalindole D
SMILES: S=C=N[C@H]1[C@@](CC[C@@H]([C@]1(C=2C=3C(NC2)=CC=CC3)[H])C(C)=C)(C)C=C
Compound: 2-Amino-3-(trideuteriomethyl)-4H-imidazol-5-one
SMILES: O=C1N=C(N(C1)C([2H])([2H])[2H])N
Compound: 3-[[(1S,2R,4As,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione
SMILES: OC1=C(C[C@@]2([C@@]3([C@](CC[C@H]2C)(C(CCC3)=C)C)[H])C)C(=O)C(OC)=CC1=O
Compound: Benzenemethanol, 4-(dimethylamino)-
SMILES: OCC1=CC=C(N(C)C)C=C1
Compound: Apicidin B_120250
SMILES: O=C1N2[C@](CCC2)(C(=O)N[C@@H](CCCCCC(=O)CC)C(=O)N[C@H](C(=O)N[C@]1([C@H](CC)C)[H])CC=3C=4C(N(OC)C3)=CC=CC4)[H]
Compound: (2S)-2-(3,4-Dihydroxyphenyl)-2-hydroxyacetate
SMILES: O[C@@H](C1=CC(O)=C(O)C=C1)C([O-])=O
Compound: Apicidin C
SMILES: O=C1N2[C@](CCCC2)(C(=O)N[C@@H](CCCCCC(=O)CC)C(=O)N[C@H](C(=O)N[C@H]1C(C)C)CC=3C=4C(N(OC)C3)=CC=CC4)[H]
Compound: cis-8,11,14-Eicosatrienoic acid methyl ester
SMILES: O(C(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)C
Compound: (2-Benzamido-3-phenylpropyl) 2-benzamido-3-phenylpropanoate
SMILES: O(CC(NC(=O)C1=CC=CC=C1)CC2=CC=CC=C2)C(=O)C(NC(=O)C3=CC=CC=C3)CC4=CC=CC=C4
Compound: Teraspiridole B_130089
SMILES: O1C2(C(C3(C(C4(C(CC3OC(=O)C)C(OC(=O)C=C4)(C)C)C)CC2)C)CC15C6N(C=7C5=CC=CC7)C(=O)C8(N6)CC8)C
Compound: 1-Phenylurea
SMILES: O=C(NC1=CC=CC=C1)N
Compound: Teraspiridole A_130090
SMILES: O1C2(C(C3(C(C4(C(CC3OC(=O)C)C(OC(=O)C=C4)(C)C)C)CC2)C)CC15C6N(C=7C5=CC=CC7)C(=O)C(N6)C)C
Compound: 3-Hydroxy-alpha-methyl-DL-tyrosine
SMILES: OC(=O)C(N)(CC1=CC(O)=C(O)C=C1)C
Compound: (1R,3E,5S,8Z,12E,15S)-5,17-Dihydroxy-18-[(2S)-1-hydroxypropan-2-yl]-4,8,12,15-tetramethylbicyclo[13.3.0]octadeca-3,8,12,17-tetraen-16-one
SMILES: OC1=C([C@@]2([C@](CC=C(CCC=C(CC[C@H](O)C(=CC2)C)C)C)(C1=O)C)[H])[C@@H](CO)C
Compound: 6-Chloronicotinic acid
SMILES: ClC1=NC=C(C=C1)C(O)=O
Compound: Antibiotic PF 1052
SMILES: O1C(C2C(C3C(CC(CC3C)C)C=C2)\C(\O)=C\4/C(=O)C(N(C4=O)C)C(CC)C)(C1C)C
Compound: (R)-3-Amino-3-(4-hydroxy-phenyl)-propionic acid
SMILES: OC(=O)C[C@@H](N)C1=CC=C(O)C=C1
Compound: 2-Amino-2-Deoxy-Hexose
SMILES: O1C(C(O)C(O)C(N)C1O)CO
Compound: h_81_Zeranol
SMILES: OC1CCCCCC2=C(C(O[C@H](CCC1)C)=O)C(O)=CC(O)=C2
Compound: Pyrrolo(1,2-a)pyrazine-1,4-dione, hexahydro-3-(1-methylethyl)-
SMILES: O=C1N2C(CCC2)C(=O)NC1C(C)C
Compound: 7-(5,7-Dimethoxy-4-oxochromen-2-yl)-6-hydroxyheptanoic acid
SMILES: OC(CCCCC(O)=O)CC=1OC2=C(C(=O)C1)C(OC)=CC(OC)=C2
Compound: N,N-Diethyl-4-methoxybenzamide
SMILES: O=C(N(CC)CC)C1=CC=C(OC)C=C1
Compound: [2-(7-Methoxy-2-oxochromen-8-yl)-4-methylideneoxolan-3-yl] 3-methylbutanoate
SMILES: O1C(C(OC(=O)CC(C)C)C(C1)=C)C=2C=3OC(=O)C=CC3C=CC2OC
Compound: 46-Dimethylcurvulinic acid
SMILES: OC=1C(=C(C(=C(O)C1C)C(=O)C)CC(O)=O)C
Compound: Indacaterol fumarate
SMILES: O[C@@H](CNC1CC=2C(C1)=CC(=C(C2)CC)CC)C3=C4C(NC(=O)C=C4)=C(O)C=C3.OC(=O)/C=C/C(O)=O
Compound: 2-[2-(19-Acetamido-16,18-dihydroxy-5,9-dimethyl-6-oxoicosan-7-yl)oxy-2-oxoethyl]butanedioic acid
SMILES: O(C(CC(CCCCCCC(O)CC(O)C(NC(=O)C)C)C)C(=O)C(CCCC)C)C(=O)CC(CC(O)=O)C(O)=O
Compound: SW219106-1
SMILES: S(C1C[C@@]2(N([C@](C1)(CC2)[H])C)[H])CC(O[C@H]3[C@]4([C@]5([C@@]([C@H]([C@H](O)[C@@](C3)(C)C=C)C)(CC[C@@H]4C)CCC5=O)[H])C)=O
Compound: Radiclonic acid
SMILES: OCC(CC(CC(CC)C)C)CC(C)/C=C(/C=C(/CC(C)C(O)=O)\C(O)=O)\C
Compound: 4-hydroxyphenylacetic acid
SMILES: OC(=O)Cc1ccc(O)cc1
Compound: (1R,2R,5S,8S,10R,11S,12S)-5,12-Dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid
SMILES: O1[C@]23[C@]4([C@@]5(C([C@@]2([C@@]([C@@H](O)C=C3)(C1=O)C)[H])C(O)=O)C[C@@](O)(CC4)C(C5)=C)[H]
Compound: 5-(Hydroxymethyl)-6-(1-hydroxypropyl)-4-methoxypyran-2-one
SMILES: O1C(C(O)CC)=C(C(OC)=CC1=O)CO
Compound: (17|A)-17-Hydroxy-3-oxo-19-norpregna-5(10),9(11)-diene-21-nitrile
SMILES: O[C@@]1([C@@]2([C@]([C@]3(C(=CC2)C4=C(CC3)CC(=O)CC4)[H])(CC1)[H])C)CC#N
Compound: 4-[(E)-3-Hydroxy-8,10-dimethyl-2-(methylamino)dodec-6-enyl]phenol
SMILES: OC(C(NC)CC1=CC=C(O)C=C1)CC\C=C\C(CC(CC)C)C
Compound: Glycocholic acid sodium salt hydrate
SMILES: [Na+].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)NCC([O-])=O)C)[H])[H])C.O
Compound: (2E,4E,14E)-13-Hydroperoxy-N-(2-methylpropyl)icosa-2,4,14-trienamide
SMILES: O(O)C(CCCCCCC/C=C/C=C/C(=O)NCC(C)C)/C=C/CCCCC
Compound: Tiamulin fumarate
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.OC(=O)/C=C/C(O)=O
Compound: 5-Butyl-4-hydroxy-3-methyl-6-(3-methylbut-2-enyl)-1H-pyridin-2-one
SMILES: OC=1C(CCCC)=C(NC(=O)C1C)CC=C(C)C
Compound: (3,5-Dimethyl-1-adamantyl)amine nitrate
SMILES: O[N+]([O-])=O.NC12CC3(CC(C1)(CC(C3)C2)C)C
Compound: [5-Chloro-3-[(1E,3E,5E)-hepta-1,3,5-trienyl]-6-hydroxy-7-methyl-8-oxoisoquinolin-7-yl] 3,5-dihydroxyhexanoate
SMILES: ClC1=C(O)C(OC(=O)CC(O)CC(O)C)(C(=O)C2=C1C=C(N=C2)/C=C/C=C/C=C/C)C
Compound: O-octanoyl-L-carnitine
SMILES: CCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C
Compound: 11,17,21-Trihydroxypregna-1,4-diene-3,20-dione
SMILES: OC1(C2(C(C3C(C(O)C2)C4(C(CC3)=CC(=O)C=C4)C)CC1)C)C(=O)CO
Compound: 6,7,8,3',4'-Pentamethoxyisoflavanquinone
SMILES: O1CC(CC=2C1=C(OC)C(OC)=C(OC)C2)C=3C(=O)C(OC)=C(OC)C(=O)C3
Compound: Asperfuran
SMILES: O1[C@H](CC2=C1C(O)=CC(O)=C2)/C=C/C=C/C
Compound: Okaramine D_120149
SMILES: O[C@]12[C@]3(N(C([C@@H]3CO)(C)C)C=4C1=CC=CC4)N5[C@@](O)([C@@H]2OC)C(=O)N6C(C5=O)=CC7=C(NC=8C7=CC=CC8)C(C=C6)(C)C
Compound: 8-(2,4-Dihydroxy-6-pentylphenoxy)-6-hydroxy-3-pentylisochromen-1-one
SMILES: O(C1=C(CCCCC)C=C(O)C=C1O)C2=C3C(C=C(OC3=O)CCCCC)=CC(O)=C2
Compound: [2-(3'-Ethenyl-3',5-dimethyl-2,4,5'-trioxospiro[chromene-3,2'-cyclopentane]-1'-yl)-3-hydroxypropyl] acetate
SMILES: O1C(=O)C2(C(CC(=O)C2C(COC(=O)C)CO)(C)C=C)C(=O)C=3C1=CC=CC3C
Compound: 5-[4a,5-Bis(hydroxymethyl)-1,2-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid
SMILES: OCC12C(C(C(CC1)C)(CCC(CC(O)=O)C)C)CCC=C2CO
Compound: Methyl 2-(4,5-dihydroxy-6-methoxy-3,6-dimethyl-2-oxocyclohex-3-en-1-yl)oxy-4-hydroxy-3,6-dimethylbenzoate
SMILES: O(C1(C(OC=2C(=C(O)C=C(C2C(OC)=O)C)C)C(=O)C(=C(O)C1O)C)C)C
Compound: 5-(3-Hydroxy-4,5-dimethoxyphenyl)-2,3-dimethoxyphenol
SMILES: O(C1=CC(C=2C=C(OC)C(OC)=C(O)C2)=CC(O)=C1OC)C
Compound: [3-Hydroxy-1-(4-methoxy-7-oxofuro[3,2-g]chromen-9-yl)oxy-3-methylbutan-2-yl] (E)-2-methylbut-2-enoate
SMILES: O(C(C(O)(C)C)COC1=C2OC=CC2=C(OC)C3=C1OC(=O)C=C3)C(=O)/C(/C)=C/C
Compound: L-tyrosine methyl ester 4-sulfate
SMILES: COC(=O)[C@@H](N)Cc1ccc(OS(O)(=O)=O)cc1
Compound: 7-Methyl-1-[(2S,3R,4S,5S,6R)-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(CC2)C)C(O)=O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO
Compound: N-[1-(4-Methoxy-6-oxopyran-2-yl)-2-methylbutyl]acetamide
SMILES: O1C(C(NC(=O)C)C(CC)C)=CC(OC)=CC1=O
Compound: (17Z)-Tricyclo[20.2.2.02,7]hexacosa-1(24),2(7),3,5,17,22,25-heptaene-3,5,24,25-tetrol
SMILES: OC=1C2=C(CCCCCCCCCC=CCCCC3=CC(O)=C2C(O)=C3)C=C(O)C1
Compound: (5-Benzoyloxy-4,6-dihydroxy-3-methoxycyclohexen-1-yl)methyl benzoate
SMILES: O(C1C(O)C(OC)C=C(C1O)COC(=O)C2=CC=CC=C2)C(=O)C3=CC=CC=C3
Compound: (E)-5-Hydroxyundec-2-enoic acid
SMILES: OC(CCCCCC)C/C=C/C(O)=O
Compound: 8-Hydroxy-3-methoxycarbonyl-2-methylidenenonanoic acid
SMILES: OC(CCCCC(C(C(O)=O)=C)C(OC)=O)C
Compound: 2-(3,4-Dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
SMILES: O1C(C(O)C(C=2C1=C(C3C(O)C(OC=4C3=C(O)C=C(O)C4)C5=CC(O)=C(O)C=C5)C(O)=CC2O)C=6C=7OC(C(O)CC7C(O)=CC6O)C8=CC(O)=C(O)C=C8)C9=CC(O)=C(O)C=C9
Compound: Cephalochromin
SMILES: O1C2=C(C(O)=C3C(C(C=4C=5C(=C(O)C6=C(OC(CC6=O)C)C5)C(O)=CC4O)=C(O)C=C3O)=C2)C(=O)CC1C
Compound: 5-(5-methoxycarbonyl-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpentanoic acid
SMILES: O(C(=O)C1(C2C(C(C(CC2)=C)CCC(CC(O)=O)C)(CCC1)C)C)C
Compound: Glyantrypine
SMILES: O=C1NCC=2N(C1CC=3C=4C(NC3)=CC=CC4)C(=O)C=5C(N2)=CC=CC5
Compound: 2-dehydro-3-deoxy-D-fuconic acid
SMILES: C[C@@H](O)[C@H](O)CC(=O)C(O)=O
Compound: [5-(5-acetyloxypentan-2-yl)-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] 3-methylpentanoate
SMILES: O1C2C(C(OC(=O)CC(CC)C)C(=C(C2)C)C(CCCOC(=O)C)C)C(C1=O)=C
Compound: Methyl 3-phenyl-2-(phenylformamido)propanoate
SMILES: O(C(=O)C(NC(=O)C1=CC=CC=C1)CC2=CC=CC=C2)C
Compound: methyl 5,6-diacetyloxy-10-hydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,8-trioxo-4a,5,6,6a,9,10,10b,11-octahydronaphtho[1,2-h]isochromene-2-carboxylate
SMILES: O(C1C2(C(C3(C(C1OC(=O)C)C(C(=O)CC3O)(C)C)C)CC(C4(C2C(OC(C4=O)(C)C(OC)=O)=O)C)=C)C)C(=O)C
Compound: Fraxinellone
SMILES: O1[C@H]([C@@]2(CCCC(=C2C1=O)C)C)C=3C=COC3
Compound: (1R,2R,4aS,6aS,6bR,10S,11R,12aR)-1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,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)(CC[C@H]([C@]5(O)C)C)C(O)=O)=CC3)C)(CC2)C)(C[C@H]1O)C)(C)C
Compound: 5-[2-(furan-3-yl)ethyl]-8-hydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
SMILES: OC1C2(C(C(C(C1)C)(CCC=3C=COC3)C)CCC=C2C(O)=O)C
Compound: 8-benzoyl-2-[(Z)-1,2-dihydroxyhex-3-enyl]-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione
SMILES: O1C2(C(O)C(OC)(NC2=O)C(=O)C3=CC=CC=C3)C(=O)C(=C1C(O)C(O)/C=C\CC)C
Compound: 2-(7,8-dihydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)prop-2-enoic acid
SMILES: OC1(C2C(CCC1O)(CCC(C2)C(C(O)=O)=C)C)C
Compound: 5-[(8aS)-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-methylpentanoic acid
SMILES: O=C1CC2[C@](CCCC2(C)C)(C(=C1C)CCC(CC(O)=O)C)C
Compound: 9-Epiblumenol B
SMILES: OC1(C(CC(=O)C=C1C)(C)C)CCC(O)C
Compound: keto-D-fructose 1-phosphate
SMILES: [H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)C(=O)COP(O)(O)=O
Compound: (8E)-14-hydroxy-5,9,12,13-tetramethyl-16-methylidene-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-2-one
SMILES: O1C2(C1C(=O)C=3C(C(C(C(O)C3)C)(CCC(=CCC2)C)C)=C)C
Compound: (1-acetyloxy-3-hydroxy-6,8a-dimethyl-7-oxo-3-propan-2-yl-2,3a,4,8-tetrahydro-1H-azulen-4-yl) 4-hydroxybenzoate
SMILES: OC1(C2C(C(OC(=O)C)C1)(CC(=O)C(=CC2OC(=O)C3=CC=C(O)C=C3)C)C)C(C)C
Compound: (4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol
SMILES: O1[C@]([C@@]2(C3(OC3)CC[C@@H](O)[C@H]2OC)[H])([C@H]1CC=C(C)C)C
Compound: [3-[(1Z,9Z)-Octadeca-1,9-dienoxy]-2-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: P(OCC[N+](C)(C)C)(OCC(OC(=O)CCCCCCCCCCCCCCCCC)CO/C=C\CCCCCC/C=C\CCCCCCCC)([O-])=O
Compound: methyl (Z)-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enoate
SMILES: O(C\C(\CC[C@H]1[C@]2([C@@](C(CCC2)(C)C)(CCC1=C)[H])C)=C/C(OC)=O)C(=O)C
Compound: methyl (4S,5R,9R,13R)-16-hydroxy-5,9-dimethyl-10,14-dioxotricyclo[11.2.1.04,9]hexadec-1(15)-ene-5-carboxylate
SMILES: O=C1[C@]2([C@@]([C@](CCC2)(C)C(OC)=O)(CCC=3C(O)[C@@](CC1)(C(=O)C3)[H])[H])C
Compound: 2-Hydroxy-4-(2-hydroxyethyl)phenyl-beta-D-glucopyranoside
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(O)C=C(C=C2)CCO)CO
Compound: 4,4,7a-trimethyl-3a,5,6,7-tetrahydro-3H-indene-1-carboxylic acid
SMILES: OC(=O)C=1C2(C(C(CCC2)(C)C)CC1)C
Compound: (E)-5-[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid
SMILES: OC(=O)\C=C(\CC[C@@H]1[C@@]2(C(C(CCC2)(C)C)CCC1=C)C)/C
Compound: (7E,11E)-14-ethyl-13-hydroxy-3,5,7,9,13-pentamethyl-1-oxacyclotetradeca-7,11-diene-2,6,10-trione
SMILES: O1C(C(O)(C)C=CC(=O)C(C=C(C(=O)C(CC(C1=O)C)C)C)C)CC
Compound: deacetylipecoside
SMILES: [H][C@]1(C[C@@]2([H])[C@@H](C=C)[C@@H](OC=C2C(=O)OC)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)NCCc2cc(O)c(O)cc12
Compound: methyl (2S,4aS,6aR,7R,10aR,10bR)-2-(furan-3-yl)-7-hydroxy-6a,10b-dimethyl-4-oxo-2,4a,5,6,10,10a-hexahydro-1H-benzo[f]isochromene-7-carboxylate
SMILES: O1[C@@H](C[C@@]2([C@@]3([C@@](CC[C@@]2(C1=O)[H])([C@](O)(C=CC3)C(OC)=O)C)[H])C)C=4C=COC4
Compound: 1-(5,8-Dimethoxy-2,2-dimethyl-2H-1-benzopyran-6-yl)ethan-1-one
SMILES: O1C(C=CC=2C1=C(OC)C=C(C2OC)C(=O)C)(C)C
Compound: [(2E,6E)-1-Oxo-8-hydroxy-2,6-dimethylocta-2,6-dien-1-yl]beta-D-glucopyranoside
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC(=O)/C(=C/CC/C(/C)=C/CO)/C)CO
Compound: (4aR,9aR)-8,8-dimethyl-1-methylidene-2-oxo-4a,6a,7,9-tetrahydro-4H-pentaleno[1,6a-c]pyran-5-carboxylic acid
SMILES: O1C[C@@]2([C@@]3(C(CC(C3)(C)C)C=C2C(O)=O)C(C1=O)=C)[H]
Compound: [7-hydroxy-7-methyl-8-oxo-3-[(E)-prop-1-enyl]-5,6-dihydro-1H-isochromen-6-yl] 2-hydroxy-4-methoxy-6-methylbenzoate
SMILES: O(C1C(O)(C(=O)C2=C(C1)C=C(OC2)/C=C/C)C)C(=O)C=3C(=CC(OC)=CC3O)C
Compound: (2S,3R,4S,5R)-2-(8,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl)oxyoxane-3,4,5-triol
SMILES: O1C2C(O)(C3(C(C4C(CC3)C5(C(=CC4)CC(O)CC5O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)C)C2)C)C(C17OCC(CC7)C)C
Compound: 4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-hydroxyethyl]-2H-furan-5-one
SMILES: O[C@H]1[C@]([C@@]2([C@]([C@@H](C(CC2)=C)CC(O)C3=CCOC3=O)(CC1)C)[H])(CO)C
Compound: (3S,6R,12S)-6-benzyl-3-(2-methylpropyl)-9-[6-(oxiran-2-yl)-6-oxohexyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
SMILES: O=C1N2[C@@](CCCC2)(C(=O)NC(CCCCCC(=O)C3OC3)C(=O)N[C@@H](C(=O)N[C@H]1CC(C)C)CC4=CC=CC=C4)[H]
Compound: 1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-ol
SMILES: OC1CC2C(CCCC2(CO)C)(C3=C1C=C(C=C3)C(C)C)C
Compound: 4-Amino-1-[5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILES: O1C(N2C=CC(=NC2=O)N)CCC1CO
Compound: xanthosine
SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1[nH]c(=O)[nH]c2=O
Compound: [(6E,11E)-3a,9,13-Triacetyloxy-2,5,8,8,12-pentamethyl-4,10-dioxo-2,3,5,9,13,13a-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate
SMILES: O(C12C(C(OC(=O)C3=CC=CC=C3)C(C1)C)C(OC(=O)C)C(C)=CC(=O)C(OC(=O)C)C(C=CC(C2=O)C)(C)C)C(=O)C
Compound: 6-(1,2-Dihydroxypentyl)-4-methoxy-5,6-dihydropyran-2-one
SMILES: O1C(C(O)C(O)CCC)CC(OC)=CC1=O
Compound: D7-Mesembrenone
SMILES: O=C1CCC2(CCN(C2=C1)C)C3=CC(OC)=C(OC)C=C3
Compound: 15,16-Dihydroxyoctadeca-9,12-dienoic acid
SMILES: OC(C(O)CC)CC=CCC=CCCCCCCCC(O)=O
Compound: 3-[[12-acetyloxy-4,4,8,10,14-pentamethyl-17-(2-methyl-5-oxooxolan-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropanoic acid
SMILES: O(C1C2C(C3(C(C4(C(CC3)C(C(OC(=O)CC(O)=O)CC4)(C)C)C)C1)C)(CCC2C5(OC(=O)CC5)C)C)C(=O)C
Compound: 2-(Hydroxymethyl)-3-[3-(hydroxymethyl)-6-propan-2-ylcyclohex-2-en-1-yl]prop-2-enoic acid
SMILES: OCC=1CCC(C(C1)C=C(CO)C(O)=O)C(C)C
Compound: [(1R,3E,9R,10E,13S,14R)-9-acetyloxy-1-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] benzoate
SMILES: O([C@@H]1CC2C(C2C=C(C(=O)[C@]3(O)C([C@@H](OC(=O)C4=CC=CC=C4)[C@@H](C3)C)C=C1C)C)(C)C)C(=O)C
Compound: 5,8,11-Trihydroxyoctadec-9-enoic acid
SMILES: OC(CCC(O)C=CC(O)CCCCCCC)CCCC(O)=O
Compound: (2E,4E)-2-methyl-6-(7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)hepta-2,4-dienoic acid
SMILES: O=C1C(C2C3(C4(C3)C(C5(C(CC4)(C(CC5)C(C)/C=C/C=C(\C)/C(O)=O)C)C)CC2)CC1)(C)C
Compound: 9,12,13-Trihydroxyoctadec-15-enoic acid
SMILES: OC(CCC(O)C(O)CC=CCC)CCCCCCCC(O)=O
Compound: Psychotrin
SMILES: O(C=1C=C2C3N(CC(C(C3)CC4=NCCC=5C4=CC(OC)=C(O)C5)CC)CCC2=CC1OC)C
Compound: Chloroaustralasine B
SMILES: Cl[C@@H]1[C@]2([C@@](C(OC3=C2C(=O)NC=4C3=CC=CC4)(C)C)(CC[C@]1(O)C)[H])[H]
Compound: 8-hydroxy-1,5-dimethyl-8-[(E)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]-6-oxabicyclo[3.2.1]octan-3-one
SMILES: O1C2(C(O)(C(C1)(CC(=O)C2)C)/C=C/C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO)C)C
Compound: L-Arachidonoylcarnitine
SMILES: OC(C[N+](C)(C)C)(CC([O-])=O)C(=O)CCC/C=C/C/C=C/C\C=C\C\C=C\CCCCC
Compound: (2R,3S,4R,5S)-2-[[(1S,3S,9S,12R,14S,17R,19R,21R,22S)-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]tetracosan-9-yl]oxy]oxane-3,4,5-triol
SMILES: O1[C@@]23O[C@@]([C@]1(CC(C3[C@@]4([C@](C5[C@]6([C@]7(C6)C(CC5)C([C@@H](O[C@H]8OC[C@H](O)[C@@H](O)[C@@H]8O)CC7)(C)C)CC4)(C2O)C)C)C)[H])(C(O)(C)C)[H]
Compound: N-(2-Phenylethyl)hexadecanamide
SMILES: O=C(NCCC1=CC=CC=C1)CCCCCCCCCCCCCCC
Compound: Ovalicine subst.
SMILES: O1C(C2(O)C3(OC3)CCC(=O)C2OC)(C1CC=C(C)C)C
Compound: Tetraethylene glycol monododecyl ether
SMILES: O(CCCCCCCCCCCC)CCOCCOCCOCCO
Compound: (3R,4R,5R)-3-[(11E)-hexadeca-11,15-dien-9-ynyl]-4-hydroxy-5-methyloxolan-2-one
SMILES: O1[C@@H]([C@H](O)[C@@H](CCCCCCCCC#C/C=C/CCC=C)C1=O)C
Compound: Glycine-|A-muricholic Acid
SMILES: OC1C2C3C(C(CC3)C(CCC(=O)NCC(O)=O)C)(CCC2C4(C(C1O)CC(O)CC4)C)C
Compound: 7-ethenyl-4b-hydroxy-1,1,7-trimethyl-9-oxo-3,4,5,6,10,10a-hexahydro-2H-phenanthrene-4a-carboxylic acid
SMILES: OC12C3(C(C(CCC3)(C)C)CC(=O)C1=CC(CC2)(C)C=C)C(O)=O
Compound: 3-Oxo-N-(2-oxooxolan-3-yl)octanamide
SMILES: O1CCC(NC(=O)CC(=O)CCCCC)C1=O
Compound: 2-Methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyran-4-one
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(OC=CC2=O)C)CO
Compound: Methyl 2-(3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl)-3-methoxyprop-2-enoate
SMILES: O(C(=O)C(C1C(CN2C(C1)C=3NC=4C(C3CC2)=CC=CC4)CC)=COC)C
Compound: methyl (3R,4R,5R)-5-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-3,4-dihydroxycyclohexene-1-carboxylate
SMILES: O1[C@@H](O[C@H]2[C@H](O)[C@H](O)C=C(C2)C(OC)=O)[C@H](OC(=O)/C=C/C3=CC=CC=C3)[C@@H](O)[C@H](O)[C@H]1CO
Compound: 3,4,6-Trimethoxy-16-(2-methoxyethylidene)-10-oxa-8,14-diazahexacyclo[11.6.1.01,9.02,7.012,17.014,19]icosa-2(7),3,5,8-tetraene
SMILES: O1CC2C3N4C(C5(C3)C1=NC6=C5C(OC)=C(OC)C=C6OC)CC2C(C4)=CCOC
Compound: (5alpha,8alpha,9R,10beta)-15,16-Epoxycleroda-3,13(16),14-trien-17-oic acid
SMILES: OC(=O)[C@H]1[C@@]([C@@]2([C@@](CC1)(C(=CCC2)C)C)[H])(CCC=3C=COC3)C
Compound: 2,3,5,6,7,8-Hexahydro-1H-pyrrolizin-1-ylmethyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate
SMILES: O(CC1C2N(CC1)CCC2)C(=O)C(O)(C(C)C)C(O)C
Compound: 4-Hydroxy-3,7-dimethoxy-17-methyl-7,8-didehydromorphinan-6-one
SMILES: O(C1=CC2C3(CCN(C2CC4=C3C(O)=C(OC)C=C4)C)CC1=O)C
Compound: (Ent-7alpha)-7-Hydroxy-8(14),15-pimaradien-19-oic acid
SMILES: OC1CC2C(C3C1=CC(CC3)(C)C=C)(CCCC2(C)C(O)=O)C
Compound: 3-phosphonatooxypyruvate(3-)
SMILES: [O-]C(=O)C(=O)COP([O-])([O-])=O
Compound: 5-(3,14-Dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pyran-2-one
SMILES: OC12C3C(C4(C(CC3)CC(O)CC4)C)CCC1(C(CC2)C=5C=CC(OC5)=O)C
Compound: 2-[[7-hydroxy-4-[(Z)-5-hydroxy-3-methylpent-3-enyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-yl]oxy]oxane-3,4,5-triol
SMILES: OC1C(C2C(C(C(C(OC3OCC(O)C(O)C3O)C2)=C)CC/C(/C)=C\CO)(CC1)C)(C)C
Compound: Hypoxanthine, 9-(2-deoxy-beta-D-erythro-pentofuranosyl)-
SMILES: O1C(N2C=3N=CNC(=O)C3N=C2)CC(O)C1CO
Compound: (1S,2S,3E,7R,11E,13R)-2-Hydroxy-7-methyl 6-oxabicyclo[11.3.0]hexadecane-3,11-diene-5,15-dione
SMILES: O[C@@H]1[C@@]2([C@](CC(=O)C2)(C=CCCC[C@H](OC(=O)C=C1)C)[H])[H]
Compound: O-Benzyl-DL-serine
SMILES: O(CC(N)C(O)=O)CC1=CC=CC=C1
Compound: (9R,10R)-10-hydroxy-9-methoxy-10-(4-methoxyphenyl)-2-methyl-2-(4-methylpent-3-enyl)-7,9-dihydropyrano[2,3-f]quinolin-8-one
SMILES: O1C(CCC=C(C)C)(C=CC2=C1C=3[C@@](O)([C@@H](OC)C(=O)NC3C=C2)C4=CC=C(OC)C=C4)C
Compound: Phenylalanine conjugated chenodeoxycholic acid
SMILES: O[C@H]1[C@]2([C@]3(C([C@H](CC3)C(CCC(=O)N[C@@H](CC4=CC=CC=C4)C(O)=O)C)(CC[C@@]2(C5([C@](C1)(C[C@H](O)CC5)[H])C)[H])C)[H])[H]
Compound: Ilexgenina
SMILES: OC1(C2C=3C(C4(C(C5(C(CC4)C(C(O)CC5)(C)C(O)=O)C)CC3)C)(CCC2(CCC1C)C(O)=O)C)C
Compound: Putative Chenodeoxycholic acid Phenylalanine conjugate
SMILES: OC1C2C3C(C(CC3)C(CCC(=O)NC(CC4=CC=CC=C4)C(O)=O)C)(CCC2C5(C(C1)CC(O)CC5)C)C
Compound: {[(2E)-3-Phenylprop-2-enoyl]amino}acetic acid
SMILES: O=C(NCC(O)=O)C=CC1=CC=CC=C1
Compound: Gelsemin
SMILES: O1C2C3(C4C5(C(C(C4N(C5)C)C1)C2)C=C)C=6C(NC3=O)=CC=CC6
Compound: 17-Methyl-2'H-5alpha-androst-2-eno[3,2-c]pyrazol-17beta-ol
SMILES: OC1(C2(C(C3C(C4(C(CC3)CC=5NN=CC5C4)C)CC2)CC1)C)C
Compound: [1-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] octadeca-6,9,12-trienoate
SMILES: P(OCC(OC(=O)CCCCC=CCC=CCC=CCCCCC)CO)(OCCN)(O)=O
Compound: 5a,9-Dimethyl-3-methylidene-3a,4,6,7,8,9b-hexahydrobenzo[g][1]benzofuran-2,5-dione
SMILES: O1C2C=3C(CCCC3C)(C(=O)CC2C(C1=O)=C)C
Compound: 7-hydroxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid
SMILES: OC1(CCC2C3(C(C(CCC3)(C)C(O)=O)CC(=O)C2=C1)C)C(C)C
Compound: 1,7-Bis(4-hydroxyphenyl)-5-methoxy-3-heptanone
SMILES: O(C(CCC1=CC=C(O)C=C1)CC(=O)CCC2=CC=C(O)C=C2)C
Compound: Dtxsid50904908
SMILES: OC(C(O)(C)C)C(O)C1=C(OC)C=C2OC(=O)C=CC2=C1
Compound: 2',4',6'-Trihydroxydihydrochalcone
SMILES: O=C(CCC1=CC=CC=C1)C2=C(O)C=C(O)C=C2O
Compound: 5alpha-Cholestane-3alpha,7alpha,12alpha,26-tetrol
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)C)[H])[H])C
Compound: (1R,1'R,10S,11S,12S,13'S,14'R)-12,14'-Diethylspiro[8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,8-tetraene-10,10'-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,12(21)-tetraene]
SMILES: N12C3[C@@]4(C(=NC=5C4=CC=CC5)[C@]6([C@@](C3)([C@@H](C1)CC)[H])CC7=C8N(C6)C=9C([C@@]%108C%11N(CC%10)C[C@@H]([C@@]7(C%11)[H])CC)=CC=CC9)CC2
Compound: 2-aminophenol
SMILES: Nc1ccccc1O
Compound: Ursodeoxycholic Acid Methyl Ester
SMILES: O[C@@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC(OC)=O)C)[H])(CC[C@@]2([C@@]4([C@](C1)(C[C@H](O)CC4)[H])C)[H])C)[H])[H]
Compound: Methyl (Z)-2-[(3E,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-hydroxyprop-2-enoate
SMILES: O(C(=O)\C(\C/1C[C@@]2(N(CCC3=C2NC=4C3=CC=CC4)C\C1=C\C)[H])=C/O)C
Compound: N-((4R)-4-((3R,5S,9S,10S,13R,14S,17R)-3-Hydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl)-N-methylglycine
SMILES: O[C@H]1C[C@@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CCC(=O)N(CC(O)=O)C)C)[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C)[H]
Compound: 1-Butyl-3-(1-naphthoyl)indole
SMILES: O=C(C=1C=2C(N(CCCC)C1)=CC=CC2)C=3C=4C(C=CC3)=CC=CC4
Compound: 7alpha,12alpha-Dihydroxy-3-oxo-5alpha-cholan-24-oic Acid
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@@](C[C@H]3O)(CC(=O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCC(O)=O)C)[H])[H])C
Compound: 8-Acetamido-2-methyl-7-oxononanoic acid
SMILES: O=C(CCCCC(C)C(O)=O)C(NC(=O)C)C
Compound: Hyodeoxycholylglycine
SMILES: OC1C2C(C3C(C4C(C(CC4)C(CCC(=O)NCC(O)=O)C)(CC3)C)C1)(CCC(O)C2)C
Compound: Methyl 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILES: O(C1=C(OC)C=C(C=C1OC)C=CC(OC)=O)C
Compound: 4-Methylcinnamic acid
SMILES: OC(=O)\C=C\C1=CC=C(C=C1)C
Compound: 3-(4-((3,7-Dimethylocta-2,6-dien-1-yl)oxy)-3-methoxyphenyl)prop-2-en-1-ol
SMILES: O(CC=C(CCC=C(C)C)C)C1=C(OC)C=C(C=C1)C=CCO
Compound: D-galactosyl-(1->3)-N-acetyl-beta-D-galactosamine
SMILES: [C@H]1([C@H]([C@@H](O[C@@H]([C@@H]1O)CO)O)NC(C)=O)OC2O[C@@H]([C@H](O)[C@@H]([C@H]2O)O)CO
Compound: Makaluvamine P
SMILES: O=C1C=2N(C=C3C2C(=[N+](CC3)C)C=C1NCCC4=CC=C(O)C=C4)C
Compound: 17-Acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILES: O=C(C1C2(C(C3C(C4(C(CC3)=CC(=O)CC4)C)CC2)CC1)C)C
Compound: 14,15-Dehydro-16-epi-vincamine
SMILES: OC1(N2C=3C4N(CCC3C=5C2=CC=CC5)CC=CC4(C1)CC)C(OC)=O
Compound: 3-[(3,4-Dimethoxyphenyl)methyl]-7-methoxy-3,4-dihydro-2H-chromen-4-ol
SMILES: O1CC(C(O)C2=C1C=C(OC)C=C2)CC3=CC(OC)=C(OC)C=C3
Compound: hexakis(2,2,3,3-tetrafluoropropoxy)cyclotriphosphazene
SMILES: FC(F)C(F)(F)COP1(OCC(F)(F)C(F)F)=NP(OCC(F)(F)C(F)F)(OCC(F)(F)C(F)F)=NP(OCC(F)(F)C(F)F)(OCC(F)(F)C(F)F)=N1
Compound: Nakijiquinone P/Q
SMILES: OC1=C(C[C@]2(C3C(C(CCC3)(C)C)=CC[C@@H]2C)C)C(=O)C(=O)C=C1NCCC4=CC=CC=C4
Compound: 5-[(E)-3-Hydroxy-3-methylbut-1-enyl]-2-methylcyclohex-5-ene-1,2,4-triol
SMILES: OC1(CC(O)C(=CC1O)/C=C/C(O)(C)C)C
Compound: Glutamate conjugated cholic acid
SMILES: O[C@H]1[C@]2([C@]3(C([C@H](CC3)C(CCC(=O)NC(CCC(O)=O)C(O)=O)C)(CC[C@@]2(C4([C@](C1)(C[C@H](O)CC4)[H])C)[H])C)[H])[H]
Compound: [(2R)-1,1,2,3,3-Pentadeuterio-3-heptadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: P(OCC[N+](C)(C)C)(OC([C@](OC(=O)CCCCCCC/C=C\CCCCCCCC)(C(OC(=O)CCCCCCCCCCCCCCCC)([2H])[2H])[2H])([2H])[2H])([O-])=O
Compound: Duguetine
SMILES: O[C@@H]1[C@]2(N(CCC=3C2=C(C=4C1=CC(OC)=C(OC)C4)C=5OCOC5C3)C)[H]
Compound: Oxiraneoctanoic acid, 3-(2,5-octadienyl)-
SMILES: O1C(C1CC=CCC=CCC)CCCCCCCC(O)=O
Compound: 2-(3,4-Dihydroxyoxolan-2-yl)-2-hydroxyethyl octadecanoate
SMILES: O1C(C(O)C(O)C1)C(O)COC(=O)CCCCCCCCCCCCCCCCC
Compound: 3-Methyl-2-[[2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methylamino]pentanoic acid
SMILES: O1C(O)(C(O)C(O)C1CO)CNC(C(CC)C)C(O)=O
Compound: 2-Azaniumylethyl (2-hydroxy-3-octadec-9-enoyloxypropyl) phosphate
SMILES: P(OCC(O)COC(=O)CCCCCCCC=CCCCCCCCC)(OCC[NH3+])([O-])=O
Compound: (Z)-5-[(1S,2R,4Ar,8aR)-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(hydroxymethyl)pent-2-enoic acid
SMILES: OCC=1[C@]2([C@@]([C@]([C@@H](CC2)C)(CC/C(/CO)=C/C(O)=O)C)(CCC1)[H])C
Compound: Methyl (2E,8E)-9-[3a-hydroxy-6,7-dimethyl-1-(2-methylpropyl)-3-oxo-2,4,7,7a-tetrahydro-1H-isoindol-4-yl]-4,5-dihydroxy-8-methylnona-2,8-dienoate
SMILES: OC12C(C(NC1=O)CC(C)C)C(C(=CC2/C=C(/CCC(O)C(O)/C=C/C(OC)=O)\C)C)C
Compound: (2-Hydroxy-3-octadeca-6,9,12-trienoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
SMILES: P(OCC[N+](C)(C)C)(OCC(O)COC(=O)CCCCC=CCC=CCC=CCCCCC)([O-])=O
Compound: (E)-4-Hydroxy-4-[4-hydroxy-2-[(E)-6-oxohept-1-enyl]cyclopentyl]but-2-enoic acid
SMILES: OC1CC(C(C1)/C=C/CCCC(=O)C)C(O)/C=C/C(O)=O
Compound: (2-Hydroxy-3-octadeca-9,12-dienoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
SMILES: P(OCC[N+](C)(C)C)(OCC(O)COC(=O)CCCCCCCC=CCC=CCCCCC)([O-])=O
Compound: Pyroglutamylisoleucine
SMILES: O=C(NC(C(CC)C)C(O)=O)C1NC(=O)CC1
Compound: 4-hydroxymandelonitrile
SMILES: OC(C#N)c1ccc(O)cc1
Compound: [4,5-Diacetyloxy-6-[7-hydroxy-5-methoxy-4-oxo-2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-6-yl]oxan-3-yl] acetate
SMILES: O1C(C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1)C2=C(OC)C3=C(OC(=CC3=O)C4=CC=C(OC5OC(C(O)C(O)C5O)CO)C=C4)C=C2O
Compound: 2-methyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanenitrile
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC(C(C)C#N)C)CO
Compound: 5-Hydroxy-2-(4-methoxyphenyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one
SMILES: O1C(C(O)C(O)C(O)C1OC=2C(=O)C=3C(OC2C4=CC=C(OC)C=C4)=CC(OC5OC(C(O)C(O)C5O)C)=CC3O)CO
Compound: (1S,4aR,6aS,6bR,10R,11R,12aR,14bS)-1,10,11-trihydroxy-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([C@]5([C@@](CC4)(CCC([C@H]5O)(C)C)C(O)=O)[H])=CC3)C)(CC2)C)(C[C@H]1O)C)(C)C
Compound: 5-Methoxyflavone
SMILES: O1C2=C(C(OC)=CC=C2)C(=O)C=C1C3=CC=CC=C3
Compound: 2,10,10-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carboxylic acid
SMILES: OC(=O)C=1C2C3(C(CC(C3)(C)C)C1)C(CC2)C
Compound: 6,10a-dihydroxy-4-(hydroxymethyl)-4,7,11b-trimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-9-one
SMILES: OC1C2C(C3(C(C(CCC3)(CO)C)C1)C)CC4(OC(=O)C=C4C2C)O
Compound: (E)-5-[(1R,4aR,8aS)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enoic acid
SMILES: O=C1[C@]2([C@]([C@@H](C(=C1)C)CC/C(/COC(=O)C)=C\C(O)=O)(CCCC2(C)C)C)[H]
Compound: 3-Hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
SMILES: O=C1C2C3C(C(CC3)C(CCCC(C)C)C)(CCC2C4(C(=C1)CC(O)CC4)C)C
Compound: (23S)-3alpha,7alpha,23-Trihydroxy-5beta-cholan-24-oic Acid
SMILES: O[C@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](C[C@H](O)C(O)=O)C)[H])(CC[C@@]2([C@@]4([C@](C1)(C[C@H](O)CC4)[H])C)[H])C)[H])[H]
Compound: pseudouridine 5'-phosphate
SMILES: O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)c1c[nH]c(=O)[nH]c1=O
Compound: trans-Dideoxyclovamide
SMILES: OC(=O)[C@@H](NC(=O)/C=C/C1=CC=C(O)C=C1)CC2=CC=C(O)C=C2
Compound: NCGC00347826-02
SMILES: O1C2(C3(C(C(CCC3)(C)C)C(OC(=O)C)CC2C)C)CCC14CC(OC4O)=O
Compound: ((4R)-4-((3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-Trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl)-L-aspartic 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(CC(O)=O)C(O)=O)C)[H])[H])C
Compound: 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxy-5-methyl-2-propan-2-ylphenoxy)oxan-2-yl]methoxy]propanoic acid
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(C(C)C)C=C(O)C(=C2)C)COC(=O)CC(O)=O
Compound: Isosarcophytoxides mixture
SMILES: O1[C@]2([C@]1(CCC(=CCCC(=CC3OCC(=C3CC2)C)C)C)[H])C
Compound: Zizanoic acid
SMILES: OC(=O)[C@@H]1[C@@]23[C@](CC1)(C(C([C@@](C2)(CC3)[H])(C)C)=C)[H]
Compound: 2-((4R)-N-Benzyl-4-((3R,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid
SMILES: S(O)(=O)(=O)CCN(C(=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])(CC1)[H])C)[H])C)CC5=CC=CC=C5
Compound: 5,10,15-Trimethyl-4,9,13-trioxatetracyclo[10.3.0.03,5.08,10]pentadec-1(15)-en-14-one
SMILES: O1C2(C1CCC3(OC3CC=4C(OC(=O)C4C)C2)C)C
Compound: (3R,5R,6R,7S,9S,10R,13R,17R)-17-((R)-5-Methoxy-5-oxopentan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triyl triacetate
SMILES: O(C1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC(OC)=O)C)[H])(CC[C@@]2([C@@]4([C@](C1OC(=O)C)(CC(OC(=O)C)CC4)[H])C)[H])C)[H])[H])C(=O)C
Compound: Decarestrictine D
SMILES: O1[C@@H](C[C@H](O)C=C[C@H](O)[C@@H](O)CC1=O)C
Compound: 3-ADP-2-phosphoglyceric acid
SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OCC(OP(O)(O)=O)C(O)=O)[C@@H](O)[C@H]1O
Compound: (3R,7R,8R,9S,10S,12S,13R,14S,17R)-17-((2R,5R)-5,7-Dihydroxyheptan-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)C)(C1)[H])[H])(CC[C@@H]2C(CC[C@@H](O)CCO)C)[H])C
Compound: (1R,3aS,5aR,5bR,9S,11aR)-1-acetyl-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
SMILES: O[C@@H]1C(C2[C@@](C3[C@]([C@]4(C(C5[C@@](CC4)(CCC5C(=O)C)C(O)=O)CC3)C)(CC2)C)(CC1)C)(C)C
Compound: ((4R)-4-((3R,5S,7R,9S,10S,13R,14S,17R)-3,7-Dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl)-L-phenylalanine
SMILES: O[C@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC(=O)N[C@@H](CC4=CC=CC=C4)C(O)=O)C)[H])(CC[C@@]2([C@@]5([C@](C1)(C[C@H](O)CC5)[H])C)[H])C)[H])[H]
Compound: Methyl paroxetine
SMILES: FC1=CC=C(C2C(CN(CC2)C)COC3=CC=4OCOC4C=C3)C=C1
Compound: (2R,3S,6R)-6-((3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-Dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-hydroxy-2-methylheptanoic acid
SMILES: O[C@H]1[C@]2([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])[H]
Compound: 2-{[4-(Methylethyl)cyclohexyl]carbonylamino}-3-phenylpropanoic acid
SMILES: O=C(NC(CC1=CC=CC=C1)C(O)=O)C2CCC(CC2)C(C)C
Compound: 2-((4R)-4-((3R,5S,7R,9S,10S,13R,14R,17R)-3,7,14-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@](O)([C@]3([C@@]([C@@]4([C@](C[C@H]3O)(C[C@H](O)CC4)[H])C)(CC2)[H])[H])CC1)C)[H])C
Compound: 10,11-Dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
SMILES: OC1C(C2C(C3C(C4(C(C5C(CC4)(CCC(C5)(C)C)C(O)=O)=CC3)C)(CC2)C)(CC1O)C)(CO)C
Compound: (22E)-3alpha,12alpha-Dihydroxy-5beta-chol-22-en-24-oic Acid
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](CC3)(C[C@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@H](C)/C=C/C(O)=O)[H])[H])C
Compound: 2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-Hydroxy-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]acetic acid
SMILES: OC1CC2C(C3C(C4C(C(CC4)C(CCC(=O)NCC(O)=O)C)(CC3)C)CC2)(CC1)C
Compound: L-xylono-1,4-lactone
SMILES: OC[C@@H]1OC(=O)[C@@H](O)[C@@H]1O
Compound: 1,2,3,9-Tetrahydropyrrolo[2,1-b]quinazolin-3-ol
SMILES: OC1CCN2C1=NC=3C(C2)=CC=CC3
Compound: Glutamine chenodeoxycholic acid
SMILES: O[C@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC(=O)NC(CCC(=O)N)C(O)=O)C)[H])(CC[C@@]2([C@@]4([C@](C1)(C[C@H](O)CC4)[H])C)[H])C)[H])[H]
Compound: 2-Methyl-4-carboxy-3,4,5,6-tetrahydropyrimidine
SMILES: OC(=O)C1NC(=NCC1)C
Compound: (1R,2R,3R,4E,7S,9R,14R,16R)-2-Hydroxy-7,9,16-trimethyl-13,17-dioxatetracyclo[9.5.2.03,14.014,18]octadeca-4,11(18)-diene-6,10,12-trione
SMILES: O1[C@@]2([C@@H](C[C@]34OC(=O)C(=C13)C(=O)[C@@H](C[C@@H](C(=O)C=C[C@@]4([C@H]2O)[H])C)C)C)[H]
Compound: 2-[4a-methyl-8-methylidene-4-(3-methylpentanoyloxy)-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid
SMILES: O(C1C2(C(CC(C1)C(C(O)=O)=C)C(CCC2)=C)C)C(=O)CC(CC)C
Compound: Dehydrohaliclocyclin F dial
SMILES: O=CCCCCCCCC=1[N+](CCCCCC=O)=CC=CC1
Compound: Cyclo[DL-Gly(tBu)-Unk-D-Leu-Leu]
SMILES: O1C(CCCC)CC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC(C(C)(C)C)C1=O
Compound: (1-Hexadecanoyloxy-3-phosphonooxypropan-2-yl) octadec-9-enoate
SMILES: P(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)(O)(O)=O
Compound: Norhyodeoxycholic acid
SMILES: O[C@@H]1[C@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CC(O)=O)C)[H])(CC3)C)[H])(C1)[H])[H])(CC[C@@H](O)C2)C)[H]
Compound: Methyl (2R,4R)-4-((3R,5R,9S,10S,12S,13R,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-hydroxypentanoate
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](CC3)(C[C@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](C[C@@H](O)C(OC)=O)C)[H])[H])C
Compound: ethyl 3-oxohexanoate
SMILES: CCCC(=O)CC(=O)OCC
Compound: Methyl (4R)-4-((5R,9S,10S,12S,13R,17R)-12-hydroxy-10,13-dimethyl-2,5,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](CC3)(C=CCC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCC(OC)=O)C)[H])[H])C
Compound: 3-(4-Oxopentyl)-8-hydroxy-3,4-dihydro-1H-2-benzopyran-1-one
SMILES: O1C(CCCC(=O)C)CC2=C(C1=O)C(O)=CC=C2
Compound: 7alpha-Hydroxy-3-oxo-5alpha-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)(CC(=O)CC4)[H])C)[H])C)[H])[H]
Compound: (3Ar,6R,7aR)-6-methyl-3-methylidene-6-(4-oxopentyl)-3a,4,7,7a-tetrahydro-1-benzofuran-2,5-dione
SMILES: O1[C@@]2(C[C@](C(=O)C[C@@]2(C(C1=O)=C)[H])(CCCC(=O)C)C)[H]
Compound: Aspartate conjugated chenodeoxycholic acid
SMILES: O[C@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC(=O)NC(CC(O)=O)C(O)=O)C)[H])(CC[C@@]2([C@@]4([C@](C1)(C[C@H](O)CC4)[H])C)[H])C)[H])[H]
Compound: Serotonin hydrochloride
SMILES: Cl.OC1=CC=2C(CCN)=CNC2C=C1
Compound: 5alpha-Cholestane-3beta,7alpha,26-triol
SMILES: O[C@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCCC(CO)C)C)[H])(CC[C@@]2([C@@]4([C@@](C1)(C[C@@H](O)CC4)[H])C)[H])C)[H])[H]
Compound: (3S)-3-Amino-4-(1H-indol-3-yl)butanoic acid
SMILES: OC(=O)C[C@@H](N)CC=1C=2C(NC1)=CC=CC2
Compound: Methionine conjugated chenodeoxycholic acid
SMILES: S(CCC(NC(=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])(CC1)[H])C)[H])C)C(O)=O)C
Compound: (2R,3R,4S,6R)-2-((5-Hydroxy-2,2-dimethyl-3,4-dihydro-2H-benzo[h]chromen-6-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
SMILES: O1[C@@H](C(O)[C@H](O)[C@@H](O)[C@H]1OC2=C(O)C=3CCC(OC3C=4C2=CC=CC4)(C)C)CO
Compound: 5-aminopentanamide
SMILES: NCCCCC(N)=O
Compound: Methyl 2-[6-(furan-3-yl)-14-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7,18-dioxapentacyclo[11.3.1.111,14.02,11.05,10]octadec-9-en-16-yl]acetate
SMILES: O1C23C(C4(C(C(C1(O)C(C2)C4=O)(C)C)CC(OC)=O)C)CCC5(C3=CC(OC5C=6C=COC6)=O)C
Compound: 3,7-Diaminoheptanoic Acid
SMILES: OC(=O)CC(N)CCCCN
Compound: [1,3-Dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutan-2-yl] 2-methylbut-2-enoate
SMILES: O(C(C(O)(C)C)C(O)C1=C(OC)C=C2OC(=O)C=CC2=C1)C(=O)C(C)=CC
Compound: 3-Amino-4-(1H-indol-3-yl)butanoic Acid
SMILES: OC(=O)CC(N)CC=1C=2C(NC1)=CC=CC2
Compound: All-trans-Canthaxanthin
SMILES: O=C1CCC(C(=C1C)C=CC(C)=CC=CC(=CC=CC=C(C=CC=C(C=CC=2C(CCC(=O)C2C)(C)C)C)C)C)(C)C
Compound: [(1aR,2S,2aS,5R,5aS,6S,7aS)-2-acetyloxy-5-hydroxy-2a,7a-dimethyl-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[6,7-b]oxiren-6-yl] (Z)-2-methylbut-2-enoate
SMILES: O1[C@]2([C@@]1(C[C@H](OC(=O)/C(/C)=C\C)[C@@]3([C@@]([C@@H]2OC(=O)C)(CC[C@@]3(O)C(C)C)C)[H])C)[H]
Compound: 4-Hepten-3-one, 1,7-diphenyl-
SMILES: O=C(CCC1=CC=CC=C1)C=CCCC2=CC=CC=C2
Compound: Chevalone C
SMILES: O1[C@@]2([C@]([C@]3([C@@]([C@@]4([C@](C([C@@H](OC(=O)C)CC4)(C)C)(CC3)[H])C)(CC2)[H])C)(CC5=C1OC(=CC5=O)C)[H])C
Compound: Dihydrocelastryl diacetate
SMILES: OC(=O)[C@]1(CC2[C@]3([C@](CC[C@]2(CC1)C)(C=4[C@@](CC3)(C=5C(CC4)=C(C(OC(=O)C)=C(OC(=O)C)C5)C)C)C)C)C
Compound: 5-(5-hydroxy-3-methylpentyl)-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
SMILES: OC1C(C2C(C(C(CC2)=C)CCC(CCO)C)(CC1)C)(C)C
Compound: Virosecurinine
SMILES: O1C23C4N(C(C2)C=CC3=CC1=O)CCCC4
Compound: 2-(8-Oxo-1,5,6,8-tetrahydro-2H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(4H)-yl)acetamide
SMILES: O=C1N2CC3CC(CN(C3)CC(=O)N)C2=CC=C1
Compound: Glucopyranoside,2-ipr-5-ME phenyl
SMILES: O1C(C(O)C(O)C(O)C1OC2=C(C(C)C)C=CC(=C2)C)CO
Compound: Euphoractine U from S.guyanensis
SMILES: O[C@@H]1[C@@]2([C@@](C1(C)C)(CC[C@]3([C@]2(C(=O)C4=C([C@@H]3O)C(=O)[C@@H]([C@@H]4O)C)C)C)[H])[H]
Compound: Einecs 257-383-4
SMILES: O=C(NC(C(C)C)C(=O)NC(CC1=CC=CC=C1)C=O)C(NC(=O)NC(CC2=CC=CC=C2)C(O)=O)C3NC(=NCC3)N
Compound: Deoxycommendamide (putative) or in source fragment-H2O observed in AGP sample
SMILES: O=C(NCC(O)=O)\C=C\CCCCCCCCCCCCC
Compound: Swietenocoumarin H
SMILES: O1C=2C(=C3OC(=O)C=CC3=CC2C=C1)\C=C\C(O)(C)C
Compound: N-Fructosyl tyrosine
SMILES: O1C(O)(C(O)C(O)C1CO)CNC(CC2=CC=C(O)C=C2)C(O)=O
Compound: Dehydroxynocardamine
SMILES: ON1CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)NCCCCCNC(=O)CCC1=O
Compound: 2-Hydroxy-6-pentadeca-8,11,14-trienyl benzoic acid
SMILES: OC=1C(=C(CCCCCCCC=CCC=CCC=C)C=CC1)C(O)=O
Compound: Amarouciaxanthin A
SMILES: O[C@@]1(C[C@@H](O)CC(C1=C=C/C(/C)=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C(=O)C[C@]2(O)C(CC(=O)C=C2C)(C)C)\C)\C)/C)(C)C)C
Compound: 2H-1-Benzopyran-3-ol, 3,4-dihydro-5,7-dimethoxy-2-(4-methoxyphenyl)-
SMILES: O1C(C(O)CC2=C1C=C(OC)C=C2OC)C3=CC=C(OC)C=C3
Compound: 5-OH-Me-Cytidine
SMILES: O1C(N2C=C(C(=NC2=O)N)CO)C(O)C(O)C1CO
Compound: 5-Chloro-2-(4-(2-(2-hydroxyethoxy)ethyl)piperazin-1-yl)-N-(6-(3-methoxybenzamido)pyridin-3-yl)isonicotinamide
SMILES: O(C1OC=C(C2C1C(O)(CC2)C)C(OC)=O)C3OC(C(O)C(O)C3O)CO
Compound: OctaDecanoyl-L-carnitine D3
SMILES: O(C(C[N+](C([2H])([2H])[2H])(C)C)CC(O)=O)C(=O)CCCCCCCCCCCCCCCCC
Compound: Methyl 4-[2-[[5-(1,3-dihydroxypropan-2-yl)-3-hydroxy-2-methylcyclopentyl]methoxy]-2-oxoethyl]-5-ethylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
SMILES: OC1C(C(C(C1)C(CO)CO)COC(=O)CC2C(C(OC3OC(C(O)C(O)C3O)CO)OC=C2C(OC)=O)=CC)C
Compound: Taurocholic acid sodium salt hydrate
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)(C[C@@H]2O)[H])[H])(CC1)[H])C)[H])C.[Na+].O
Compound: (2R,6R)-6-[(3R,10S,12S,13R,17R)-3-(2-Carboxyacetyl)oxy-12-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid
SMILES: O[C@@H]1[C@]2(C(C3=C([C@@]4(C(C([C@H](OC(=O)CC(O)=O)CC4)(C)C)CC3)C)C1)(CC[C@@]2([C@@H](CCC([C@@H](C)C(O)=O)=C)C)[H])C)C
Compound: (3S,3Ar,4S,9aS,9bR)-4-hydroxy-3,6,9-trimethyl-3,3a,4,5-tetrahydroazuleno[4,5-b]furan-2,7(9aH,9bH)-dione hydrate
SMILES: O1[C@]2([C@]([C@@H](C1=O)C)([C@@H](O)CC(=C3[C@@]2(C(=CC3=O)C)[H])C)[H])[H].O
Compound: Dihydrobonducellin
SMILES: O1CC(CC2=CC=C(OC)C=C2)C(=O)C3=C1C=C(O)C=C3
Compound: N-methylnicotinate
SMILES: C[n+]1cccc(c1)C([O-])=O
Compound: 8-Hydroxy-9,10-epoxystearic acid
SMILES: O1C(C1CCCCCCCC)C(O)CCCCCCC(O)=O
Compound: Methyl 2-hydroxy-6-(4-hydroxy-2-methoxy-6-methoxycarbonylphenoxy)-4-methylbenzoate
SMILES: O(C=1C(=C(O)C=C(C1)C)C(OC)=O)C2=C(C=C(O)C=C2OC)C(OC)=O
Compound: 5-(6-Methyl-6-hydroxyoctyl)furan-2(5H)-one
SMILES: OC(CCCCCC1OC(=O)C=C1)(CC)C
Compound: [(1R,2S,4R,5S,6S,11R,12R,14S,16R)-5,6,11-Trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-14-yl] dodecanoate
SMILES: O1[C@]2([C@]3([C@]4([C@](OC(=O)CCCCCCCCCCC)(C4(C)C)C[C@H]([C@]3(O)C5[C@](O)([C@H](O)[C@@]12CO)C(=O)C(=C5)C)C)[H])[H])[H]
Compound: Fasciculic acid C
SMILES: OC1C2(C(C3=C(C4(C(C(C(OC(=O)CC(O)(CC(=O)NCC(O)=O)C)C(O)C4)(C)C)CC3)C)C1)(CCC2C(CCC(O)C(O)(C)C)CO)C)C
Compound: (10-hydroxy-3-methyl-8,12-dimethylidene-6,13-dioxo-4,14-dioxatricyclo[9.3.0.03,5]tetradecan-9-yl) (Z)-2-methylbut-2-enoate
SMILES: O1C2(C1C(=O)CC(C(OC(=O)/C(/C)=C\C)C(O)C3C(OC(=O)C3=C)C2)=C)C
Compound: 6-[[4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-hydroxy-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid
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)(C)C)C7OC(C(OC8OC(C(O)C(O)C8O)CO)C(OC9OC(C(O)C(O)C9O)CO)C7O)C(O)=O
Compound: 2-[2-[(Z)-pent-2-enyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]acetic acid
SMILES: O(C1C(C(CC1)CC(O)=O)C/C=C\CC)C2OC(C(O)C(O)C2O)CO
Compound: (Z)-3-Hexenylvicianoside
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OCC/C=C\CC)CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O
Compound: 1,10a-dihydroxy-4,4,7,11b-tetramethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-9-one
SMILES: OC1C2(C(C(CC1)(C)C)CCC3C2CC4(OC(=O)C=C4C3C)O)C
Compound: phosphonoacetaldehyde
SMILES: [H]C(=O)CP(O)(O)=O
Compound: 13,15-Dihydroxy-5-methyl-4-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraene-3,11-dione
SMILES: O1C(CCCC=CC(=O)C2=C(CC1=O)C=C(O)C=C2O)C
Compound: 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one
SMILES: OC(CCC(=O)CCC1=CC(O)=C(O)C=C1)CC2=CC(O)=C(O)C=C2
Compound: h-gamma-Glu-leu-oh
SMILES: OC(=O)C(NC(=O)CCC(N)C(O)=O)CC(C)C
Compound: Melophlin M
SMILES: OC=1C(N(C(=O)C1C(=O)CCCCCCCCCCC)C)C
Compound: H-gamma-Glu-Tyr-OH
SMILES: O=C(NC(CC1=CC=C(O)C=C1)C(O)=O)CCC(N)C(O)=O
Compound: [3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4,6-dihydroxy-7,12,16-trimethyl-15-(4,5,6-trihydroxy-6-methylheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate
SMILES: OC1C23C4(C2)C(C5(C(CC4)(C(CC5)C(CC(O)C(O)C(O)(C)C)C)C)C)CCC3C(C(O)C1)(C)C(OC6OC(C(O)C(O)C6O)CO)=O
Compound: 1,1-Dimethylpyrrolidinium-2-carboxylate
SMILES: [O-]C(=O)C1[N+](CCC1)(C)C
Compound: Glutamate conjugated chenodeoxycholic acid
SMILES: O[C@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC(=O)NC(CCC(O)=O)C(O)=O)C)[H])(CC[C@@]2([C@@]4([C@](C1)(C[C@H](O)CC4)[H])C)[H])C)[H])[H]
Compound: Cysteine conjugated cholic acid
SMILES: SCC(NC(=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)(C[C@@H]2O)[H])[H])(CC1)[H])C)[H])C)C(O)=O
Compound: [2-(2-Acetyloxypropan-2-yl)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-3-yl] 2-methylpropanoate
SMILES: O1C(C(OC(=O)C)(C)C)C(OC(=O)C(C)C)C2=C1C=C3OC(=O)C=CC3=C2
Compound: trans-2-coumaric acid
SMILES: OC(=O)\C=C\c1ccccc1O
Compound: ((4R)-4-((3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-Trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl)tyrosine
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(CC5=CC=C(O)C=C5)C(O)=O)C)[H])[H])C
Compound: (2E,4E,6S,8R,10E)-7,9-Dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienamide
SMILES: O(C([C@@H](C(OC)/C=C/C1=CC=CC=C1)C)[C@@H](C)/C=C/C(/C)=C/C(=O)N)C
Compound: ((4R)-4-((3R,5R,9S,10S,12R,13R,14S,17R)-3,12-Dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl)glycine
SMILES: O[C@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](CC3)(C[C@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCC(=O)NCC(O)=O)C)[H])[H])C
Compound: Leupeptin Pr-LL
SMILES: O=C(NC(CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C=O)C(NC(=O)CC)CC(C)C
Compound: Curvulin
SMILES: O(C(=O)CC1=C(C(O)=CC(O)=C1)C(=O)C)CC
Compound: Hainanmurpanin
SMILES: O(C(C=1C=2OC(=O)C=CC2C=CC1OC)C(=O)C(C)C)C(=O)C
Compound: 13-Hydroxy-6-(1-hydroxyethyl)-3-(hydroxymethyl)-12,14-dimethyl-15-nonyl-9-propan-2-yl-1-oxa-4,7,10-triazacyclopentadecane-2,5,8,11-tetrone
SMILES: O1C(C(C(O)C(C(=O)NC(C(C)C)C(=O)NC(C(=O)NC(C1=O)CO)C(O)C)C)C)CCCCCCCCC
Compound: [(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
SMILES: OC([C@@H]1N2C[C@@H]([C@](C1)(CC2)[H])C=C)C3=C4C(=NC=C3)C=CC(OC)=C4
Compound: (4E,6E)-2-(Hydroxymethyl)-3-(3-methoxy-3-oxopropyl)deca-4,6-dienoic acid
SMILES: OCC(C(CCC(OC)=O)/C=C/C=C/CCC)C(O)=O
Compound: Destruxin B
SMILES: O1C(C(=O)N2C(CCC2)C(=O)NC(C(CC)C)C(=O)N(C(C(C)C)C(=O)N(C(C(=O)NCCC1=O)C)C)C)CC(C)C
Compound: [(10R,13S,17S)-10,13-Dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] propanoate
SMILES: O([C@@H]1[C@@]2(C(C3C([C@@]4(C(CC3)=CC(=O)CC4)C)CC2)CC1)C)C(=O)CC
Compound: Aconitin cristallisat
SMILES: O(C12C3C4N(CC5(C(C4(C6C1C(OC(=O)C7=CC=CC=C7)C(O)(C6)C(OC)C2O)C(OC)CC5O)C3OC)COC)CC)C(=O)C
Compound: Ferulin
SMILES: O1[C@@]2([C@@]([C@@H](C1=O)C)(C=C3C(=C(C2)C)C(=O)C=C3C)[H])[H]
Compound: Allitol
SMILES: O[C@@H]([C@@H](O)[C@@H](O)CO)[C@H](O)CO
Compound: 6,7-Dimethoxy-1-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]-3,4-dihydroisoquinoline
SMILES: O(C=1C=C2CCN=C(C2=CC1OC)/C=C/C3=C(OC)C(OC)=C(OC)C=C3)C
Compound: (3S,3As,9bS)-8-hydroxy-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one
SMILES: O1[C@]2([C@]([C@@H](C1=O)C)(CCC3=C2C(=C(O)C=C3C)C)[H])[H]
Compound: (1S,3R,7Z,9R,12S,13R,15R)-13-Hydroxy-3,7,12-trimethyl-13-prop-1-en-2-yl-10,14,16-trioxatetracyclo[7.5.1.13,6.012,15]hexadeca-5,7-diene-4,11-dione
SMILES: O1[C@@]2([C@]3([C@@]([C@@]1(O)C(C)=C)(C(O[C@@]3(C=C(C=4O[C@](C2)(C(=O)C4)C)C)[H])=O)C)[H])[H]
Compound: (2S,5S,6S,9S)-5,9,13-Trimethyl-3-oxatricyclo[7.4.0.0<2,6>]trideca-1(13),10-die ne-4,12-dione
SMILES: O1C2C(CC[C@@]3(C2=C(C(=O)C=C3)C)C)C(C1=O)C
Compound: (R)-2-(3-((3-Fluoro-4-morpholinophenyl)amino)-2-hydroxypropyl)isoindoline-1,3-dione
SMILES: FC1=C(N2CCOCC2)C=CC(NC[C@@H](O)CN3C(=O)C=4C(C3=O)=CC=CC4)=C1
Compound: (10-hydroxy-1,6-dimethyl-9-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-8-yl) (E)-3-phenylprop-2-enoate
SMILES: O1C2(C1C(O)C(C(OC(=O)/C=C/C3=CC=CC=C3)CC4(OC4CC2)C)C(C)C)C
Compound: (1R,3aS,5aR,5bR,9R,10R,11aR)-9,10-dihydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
SMILES: O[C@@H]1C(C2[C@@](C3[C@]([C@]4(C(C5[C@@](CC4)(CCC5C(C)=C)C(O)=O)CC3)C)(CC2)C)(C[C@H]1O)C)(C)C
Compound: Ethyl 2-quinoxalinecarboxylate
SMILES: O(C(=O)C1=NC=2C(N=C1)=CC=CC2)CC
Compound: (2S,3S,4S,5R,6R)-6-[[7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
SMILES: OC1C2(C3(C(C4(C(CC3)C(C(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O[C@@H]6O[C@@H]([C@H](O)[C@H](O[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)CO)[C@H]6O)CO)C(O)=O)CC4)(C)C)C)CC=C2C9C(C1O)(C(OC(=O)/C(/C)=C\C)CC(C9)(C)C)CO)C)C
Compound: Secopenitrem D_120253
SMILES: O[C@]12[C@@]([C@@]3([C@@](CC1)(CC4=C3NC5=C4C=6[C@@]7([C@](C[C@@]7(C(CC6C=C5)=C)[H])(C(O)(C)C)[H])[H])[H])C)(CC[C@@]8(O[C@@H](C(O)C=C28)C(C)=C)[H])C
Compound: Methyl 4-(4,6-dihydroxy-5-methoxy-2,5-dimethyl-3-oxocyclohexen-1-yl)oxy-2-hydroxy-3,6-dimethylbenzoate
SMILES: O(C1(C(O)C(OC2=C(C(O)=C(C(=C2)C)C(OC)=O)C)=C(C(=O)C1O)C)C)C
Compound: 1,9b-dihydroxy-6,6,9a-trimethyl-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3-one
SMILES: OC12C3(C(C(CCC3)(C)C)CC=C1C(OC2O)=O)C
Compound: 1-[4,5-Bis(hydroxymethyl)-3-methoxy-2-methylphenoxy]-3-methylbutane-2,3-diol
SMILES: O(CC(O)C(O)(C)C)C1=C(C(OC)=C(C(=C1)CO)CO)C
Compound: Geranylgeranylhydroquinone
SMILES: OC1=C(C\C=C(\CC\C=C(\CC\C=C(\CCC=C(C)C)/C)/C)/C)C=C(O)C=C1
Compound: Spiro[11-oxatricyclo[4.4.1.01,6]undeca-3,8-diene-10,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-2,5,7-triol
SMILES: O1C23C1(C(O)C=CC42OC=5C=6C(O4)=CC=CC6C=CC5)C(O)C=CC3O
Compound: 5-[5-Hydroxy-3-(hydroxymethyl)pentyl]-8a-(hydroxymethyl)-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
SMILES: OCC12C(C(C(CC1)C)(CCC(CCO)CO)C)CCC=C2C(O)=O