MonarchInit/C3PO huggingface dataset:
Compound: Tauromurocholate
SMILES: S(O)(=O)(=O)CCNC(=O)CC[C@H]([C@@]1([C@@]2([C@]([C@]3([C@@]([C@@]4([C@]([C@H](O)C3)(C[C@H](O)CC4)[H])C)(CC2)[H])[H])(CC1)[H])C)[H])C
Compound: ditrans,polycis-decaprenyl diphosphate
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\CC\C(C)=C\COP(O)(=O)OP(O)(O)=O
Compound: 2-((4R)-4-((3R,5R,6S,7R,9S,10R,13R,14S,17R)-3,6,7-Trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pent-2-enamido)ethane-1-sulfonic acid
SMILES: S(O)(=O)(=O)CCNC(=O)\C=C\[C@H]([C@@]1([C@@]2([C@]([C@]3([C@@]([C@@]4([C@]([C@H](O)[C@@H]3O)(C[C@H](O)CC4)[H])C)(CC2)[H])[H])(CC1)[H])C)[H])C
Compound: 3alpha,7alpha,12alpha,24-Tetrahydroxy-5beta-cholestan-27-oyl taurine
SMILES: S(O)(=O)(=O)CCNC(=O)C(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)(C[C@@H]2O)[H])[H])(CC1)[H])C)[H])C)C
Compound: 1-(4-Hydroxy-2-methoxyphenyl)ethanone
SMILES: O(C1=C(C=CC(O)=C1)C(=O)C)C
Compound: 1-(2,4-Dimethoxyphenyl)-1H-pyrazol-3-ol
SMILES: O(C1=C(N2NC(=O)C=C2)C=CC(OC)=C1)C
Compound: Methyl 4-(diaminomethylideneamino)butanoate
SMILES: O(C(=O)CCCN=C(N)N)C
Compound: Dtxsid30925075
SMILES: S(OCC(=O)[C@]1(O)C2(C(C3C(C4(C(CC3)=CC(=O)CC4)C)C(O)C2)CC1)C)(O)(=O)=O
Compound: Inosine-5'-carboxylate
SMILES: O1[C@@H](N2C=3N=CNC(=O)C3N=C2)[C@H](O)[C@H](O)[C@H]1COC(O)=O
Compound: (1R,3R,8S,9R,10S,13S,16S,17R)-8-Tert-butyl-6,9,17-trihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione
SMILES: O1[C@@]23C4(C5([C@@]([C@@H](O)[C@]4(OC2=O)[H])(C(C)(C)C)[H])C1OC(=O)C5O)C[C@@]6(OC(=O)[C@H]([C@]36O)C)[H]
Compound: [(6R,7S)-6,7-Dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-methylbut-2-enoate
SMILES: O[C@H]1C2N(C([C@H]1O)CC(OC(=O)/C(/C)=C/C)C2)C
Compound: (5E,9E)-3,6,10-Trimethyl-8,11-dihydro-7H-cyclodeca[b]furan-4-one
SMILES: O1C=2CC(=CCCC(=CC(=O)C2C(=C1)C)C)C
Compound: 4-hydroxy-L-proline
SMILES: OC1CN[C@@H](C1)C(O)=O
Compound: 6'-Oxokanamycin C
SMILES: O([C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2N)C=O)[C@@H](N)C[C@H]1N)[C@H]3O[C@@H]([C@@H](O)[C@H](N)[C@H]3O)CO
Compound: 3,4-Dihydro-2-methylene-3-oxo-2H-1,4-benzoxazine-5-carboxylate
SMILES: O1C=2C(NC(=O)C1=C)=C(C=CC2)C(O)=O
Compound: 2-O-Sulfo-2'-stearoyl-alpha,alpha-trehalose
SMILES: S(O[C@H]1[C@@H](O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2OC(=O)CCCCCCCCCCCCCCCCC)CO)O[C@@H]([C@@H](O)[C@@H]1O)CO)(O)(=O)=O
Compound: Germacr-1(10)-ene-5,8-dione
SMILES: O=C1C[C@@H](C(C)C)C(=O)CC(=CCC[C@@H]1C)C
Compound: (4S,7R,8S,9R,10S,11R,15S)-3,7,15-Trimethyl-13-propan-2-yl-14,16-dioxahexacyclo[7.6.1.02,13.03,11.04,8.010,15]hexadecane-1,4,8,9,10,11-hexol
SMILES: O1[C@]2([C@@]3(O)[C@]4(O)C5(C(C1(C4)C(C)C)C2(O[C@]3(O)[C@@]6(O)[C@]5(O)CC[C@H]6C)O)C)C
Compound: 3-[(4Ar,12aS)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol
SMILES: OC=1C=C([C@]23[C@@](CN(CC2)C)(CC=4C(=NC=5C(C4)=CC=CC5)C3)[H])C=CC1
Compound: 2-[(L-Alanin-3-ylcarbamoyl)methyl]-2-hydroxybutanedioate
SMILES: OC(CC(=O)NC[C@H](N)C(O)=O)(CC(O)=O)C(O)=O
Compound: (1R,3R,8S,9R,10S,13S,16S,17R)-8-Tert-butyl-6,9,12,17-tetrahydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione
SMILES: O1[C@@]23C4(C5([C@@]([C@@H](O)[C@]4(OC2=O)[H])(C(C)(C)C)[H])C1OC(=O)C5O)C(O)[C@@]6(OC(=O)[C@H]([C@]36O)C)[H]
Compound: (3'S,4'R)-3',4',5'-Trihydroxy-8-oxospiro[6,7-dihydronaphthalene-5,2'-oxolane]-2-carboxylic acid
SMILES: O1C2([C@@H](O)[C@@H](O)C1O)CCC(=O)C3=C2C=CC(=C3)C(O)=O
Compound: Fluocortin
SMILES: F[C@H]1C[C@]2([C@]3([C@@]([C@H]([C@@H](C3)C)C(=O)C(O)=O)(C[C@H](O)[C@@]2([C@@]4(C1=CC(=O)C=C4)C)[H])C)[H])[H]
Compound: L-Galactono-1,5-lactone
SMILES: O1[C@H]([C@@H](O)[C@@H](O)[C@H](O)C1=O)CO
Compound: (4E)-4-(1H-Imidazol-5-ylmethylidene)-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
SMILES: O=C1N/C(/C(=O)N2C3NC=4C(C3(CC21)C(C)(C)C=C)=CC=CC4)=C/C=5NC=NC5
Compound: (2S,4R,5S)-Tetrahydropyran-2,4,5-triol
SMILES: O1[C@H](O)C[C@@H](O)[C@@H](O)C1
Compound: 3-(Allylsulphinyl)-L-alanine
SMILES: S(=O)(C[C@H](N)C(O)=O)CC=C
Compound: [(1S,5R)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate
SMILES: O1C2C1[C@]3(N([C@@]2(CC(OC(=O)[C@H](CO)C4=CC=CC=C4)C3)[H])C)[H]
Compound: 4-[2-(5-Hydroxy-2-methylphenyl)ethyl]-7a-methylhexahydro-1H-indene-1,5(4H)-dione
SMILES: O=C1[C@@]2([C@]([C@@H](C(=O)CC2)CCC3=C(C=CC(O)=C3)C)(CC1)[H])C
Compound: (3S,4S)-2-(Hydroxymethyl)oxolane-2,3,4-triol
SMILES: O1C(O)([C@@H](O)[C@@H](O)C1)CO
Compound: Quinaglute
SMILES: O[C@H]([C@@]1(N2C[C@@H](C(C1)CC2)C=C)[H])C3=C4C(=NC=C3)C=CC(OC)=C4
Compound: (4E)-6-Carboxy-4-[2-[2-(4-hydroxyphenyl)ethylazaniumylidene]ethylidene]-2,3-dihydro-1H-pyridine-2-carboxylate
SMILES: [O-]C(=O)C1NC(=C\C(\C1)=C\C=[NH+]\CCC2=CC=C(O)C=C2)C(O)=O
Compound: 3-Flavanol, trans-(+)-
SMILES: O1[C@H]([C@H](O)CC=2C1=CC=CC2)C3=CC=CC=C3
Compound: cis-5,6-dihydroxy-4-isopropylcyclohexa-1,3-dienecarboxylic acid
SMILES: CC(C)C1=CC=C([C@@H](O)[C@H]1O)C(O)=O
Compound: cis-(+)-3-Flavanol
SMILES: O1[C@H]([C@@H](O)CC=2C1=CC=CC2)C3=CC=CC=C3
Compound: 4-Aminobenzamide
SMILES: O=C(N)C1=CC=C(N)C=C1
Compound: 2-Amino-6-formamidohexanoic acid
SMILES: OC(=O)C(N)CCCCNC=O
Compound: Hydroxyomeprazole-5-O-glucuronide
SMILES: S(=O)(CC1=NC=C(COC2OC(C(O)C(O)C2O)C(O)=O)C(OC)=C1C)C=3NC4=C(N3)C=CC(OC)=C4
Compound: [6-Acetyloxy-7-hydroxy-1-(3-methylbutanoyloxy)-7-(3-methylbutanoyloxymethyl)-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate
SMILES: OC1(C2C(CC1OC(=O)C)C(=COC2OC(=O)CC(C)C)COC(=O)CC(C)C)COC(=O)CC(C)C
Compound: 6-{[5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C=C4)C(O)C(O)C(O)C1C(O)=O
Compound: [(1R,5R,9S,13S)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methanol
SMILES: OC[C@]1(C2[C@](C3[C@@]4(C[C@](CC3)(C=C4)C)CC2)(CCC1)C)C
Compound: (4aR,5S)-9,9a-dihydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-2-one
SMILES: O1C2(O)C(O)C3[C@@]([C@H](CCC3)C)(CC2=C(C1=O)C)C
Compound: 6-[(2E,4E)-4,6-dimethylocta-2,4-dienoyl]-2,3-dihydroxy-2-methylcyclohexan-1-one
SMILES: OC1(C(O)CCC(C1=O)C(=O)/C=C/C(=C/C(CC)C)/C)C
Compound: Methyl (9R,12R,21S)-15,20-dioxo-19-oxa-8,16-diazahexacyclo[10.6.4.01,9.02,7.09,21.012,16]docosa-2,4,6,13-tetraene-8-carboxylate
SMILES: O1C23[C@]4(N(C=5C2=CC=CC5)C(OC)=O)[C@](C[C@]6(N(CC3)C(=O)C=C6)CC4)(C1=O)[H]
Compound: dopamine
SMILES: NCCc1ccc(O)c(O)c1
Compound: Jatrointelone L from S.guyanensis
SMILES: O1[C@]2(CC[C@@]3(C([C@@]3(C[C@H](C(=O)C4=C([C@]12[H])C(=O)[C@H]([C@@H]4O)C)C)[H])(C)C)[H])C
Compound: Scopolamine-N-butyl
SMILES: O1[C@@H]2[C@]3([N+]([C@]([C@H]12)(CC(OC(=O)C(CO)C4=CC=CC=C4)C3)[H])(CCCC)C)[H]
Compound: N-Fructosyl isoleucylglutamate
SMILES: O1C(O)(C(O)C(O)C(O)C1)CNC(C(CC)C)C(=O)NC(CCC(O)=O)C(O)=O
Compound: 2-(7-Hydroxyoctyl)pentanedioic acid
SMILES: OC(CCCCCCC(CCC(O)=O)C(O)=O)C
Compound: 2-Quinuclidinemethanol, alpha-4-quinolyl, 5-vinyl-
SMILES: O[C@H](C1N2CC(C(C1)CC2)C=C)C=3C=4C(N=CC3)=CC=CC4
Compound: Methyl (1S,4aS,5aR,6R,10aS)-6',7'-dimethoxy-1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylate
SMILES: O1[C@H]([C@]2([C@](C[C@]3(N(C2)CC[C@@]34C5=C(NC4=O)C(OC)=C(OC)C=C5)[H])(C(=C1)C(OC)=O)[H])[H])C
Compound: (3S,6S,9S,12R)-3-[(2S)-Butan-2-yl]-6-[(1-methoxyindol-3-yl)methyl]-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
SMILES: O=C1N2[C@](CCCC2)(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: (7,9b-Dihydroxy-6,6,9a-trimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl) hexanoate
SMILES: OC12C3(C(C(C(O)CC3)(C)C)C(OC(=O)CCCCC)C=C1C(OC2)=O)C
Compound: (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[(2R,3R,4R,5S,6S)-2-[(2E,6E,10E)-14-[(2S,3R,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
SMILES: O([C@@H]1[C@@H](O)[C@@H](O[C@@H](OC/C(=C/CC/C(=C/CC\C(=C\CCC(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO)CO)(C)C=C)\C)/C)/C)[C@@H]1O)C)[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO[C@@H]5O[C@H]([C@H](O)[C@@H](O)[C@H]5O)C
Compound: (1R,2R,5S,8R,14R,15R,16S)-16-hydroxy-1,2,14,17,17-pentamethyl-8-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icosane-5,15-dicarboxylic 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@H]1C(O)=O)C)(C)C
Compound: (1R,3R,4R,4aS,5'S,8aR)-5'-(furan-3-yl)-1-hydroxy-8,8a-bis(hydroxymethyl)-3-methylspiro[1,2,3,4a,5,6-hexahydronaphthalene-4,3'-oxolane]-2'-one
SMILES: O1C(=O)[C@]2([C@@]3([C@@]([C@H](O)C[C@H]2C)(C(=CCC3)CO)CO)[H])C[C@H]1C=4C=COC4
Compound: 2-(17-Methoxy-11-oxa-7,20-diazahexacyclo[11.7.0.02,7.04,9.08,12.014,19]icosa-1(13),14(19),15,17-tetraen-5-ylidene)ethanol
SMILES: O1C2C3N4C(CC(C3C1)C(C4)=CCO)C=5NC6=C(C25)C=CC(OC)=C6
Compound: 12-Hydroxy-13-(hydroxymethyl)-3,5,7-trimethyl-2,4-tetradecadienedioic acid
SMILES: OC(CCCCC(C/C(/C)=C/C(/C)=C/C(O)=O)C)C(CO)C(O)=O
Compound: 8-Hydroxy-4-(2-hydroxypropan-2-yl)-10-oxatricyclo[7.2.1.01,5]dodec-3-ene-8-carboxylic acid
SMILES: O1C2CC3(C(CCC2(O)C(O)=O)C(=CC3)C(O)(C)C)C1
Compound: (E,2S,3R)-5-[3-hydroxy-2-(hydroxymethyl)phenyl]pent-4-ene-2,3-diol
SMILES: O[C@@H]([C@@H](O)C)/C=C/C1=C(C(O)=CC=C1)CO
Compound: 3,12-Epoxy-12H-pyrano[4,3-j]-1,2-benzodioxepin-10(3H)-one, octahydro-3,6,9-trimethyl-, (3R,5aS,6R,8aS,9R,12S,12aR)-
SMILES: O1O[C@]2(OC3OC(=O)[C@@H](C4[C@@]13C([C@@H](CC4)C)CC2)C)C
Compound: [(3E,10E)-13-hydroxy-3,6,6,14-tetramethyl-2-oxo-10-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] acetate
SMILES: O(C12C(C(O)C(C1)C)C=C(CCC3C(C3C=C(C2=O)C)(C)C)COC4OC(C(O)C(O)C4O)CO)C(=O)C
Compound: 7-Hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid
SMILES: O(C1OC=C(C2C1C(O)(CC2)C)C(O)=O)C3OC(C(O)C(O)C3O)CO
Compound: 4-Methoxy-1-methyl-8-((2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)methoxy)quinolin-2(1H)-one
SMILES: O1C(C(OC1(C)C)COC=2C=3N(C(=O)C=C(OC)C3C=CC2)C)(C)C
Compound: (2R,3R,4S,5S,6R)-2-[(Z)-Hex-3-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OCC/C=C\CC)CO
Compound: [(3aR,4S,6R,11aR)-6,9-dihydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate
SMILES: O1[C@]2([C@@]([C@@H](OC(=O)C(C)=C)C[C@@](O)(C(=O)CC(O)C(=C2)C)C)(C(C1=O)=C)[H])[H]
Compound: (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,10R,12R,13R,14R,17S)-3,12-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: O([C@@H]1[C@@]2([C@@](C3[C@]([C@]4([C@@]([C@](CC4)([C@@](O)(CCC=C(C)C)C)[H])([C@H](O)C3)[H])C)(C1)C)(CC[C@H](O)C2(C)C)C)[H])[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]6O)CO)CO
Compound: 3-Pyrrolidineacetic acid, 2-carboxy-4-(1-methylethenyl)-
SMILES: OC(=O)C1NCC(C1CC(O)=O)C(C)=C
Compound: Methyl 13,15-diacetyloxy-19-hydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecane-7-carboxylate
SMILES: O1C23C4(C(C5(C(CC4O)C(C(OC(=O)C)CC5OC(=O)C)(C)C)C)CCC2(C(OC(=O)C13)C(OC)=O)C)C
Compound: [(1R)-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@@H](CC1)COC(=O)C(O)(C(C)C)C(O)C)CCC2
Compound: (1S,2R)-4-(4-Methylpent-3-enyl)cyclohex-4-ene-1,2-dicarboxylic acid
SMILES: OC(=O)[C@H]1[C@H](CC=C(C1)CCC=C(C)C)C(O)=O
Compound: Pentanamide, N-[2-(1H-indol-3-yl)ethyl]-3-methyl-2-oxo-
SMILES: O=C(C(CC)C)C(=O)NCCC=1C=2C(NC1)=CC=CC2
Compound: (6As)-1,2,11-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-ol
SMILES: O(C=1C2=C3[C@@](N(CCC3=CC1OC)C)(CC4=C2C(OC)=C(O)C=C4)[H])C
Compound: 1-[4-Hydroxy-3-(2-hydroxyethyl)phenyl]ethan-1-one
SMILES: OC1=C(CCO)C=C(C=C1)C(=O)C
Compound: Chlamydospordiol
SMILES: O1C(C(C(O)C)C)=C(C(OC)=CC1=O)CO
Compound: (3aR,5S,8R,8aS,9aR)-8-hydroxy-5,8a-dimethyl-1-methylidene-3a,4,5,8,9,9a-hexahydroazuleno[6,5-b]furan-2,7-dione
SMILES: O1[C@]2([C@](C[C@]3(C([C@H](C2)C)=CC(=O)[C@@H]3O)C)(C(C1=O)=C)[H])[H]
Compound: Psilostachyin B
SMILES: O1[C@]2([C@@]3(OC(=O)CCC3=C(CC[C@]2(C(C1=O)=C)[H])C)C)[H]
Compound: 2-(3-Methoxy-4-hydroxyphenyl)-5-(3,4-dimethoxyphenyl)-3,4-dimethyltetrahydrofuran
SMILES: O1C(C(C(C1C2=CC(OC)=C(O)C=C2)C)C)C3=CC(OC)=C(OC)C=C3
Compound: (9a-hydroxy-3,8a-dimethyl-5-methylidene-2-oxo-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-8-yl) acetate
SMILES: O1C2(O)CC3(C(CC2=C(C1=O)C)C(CCC3OC(=O)C)=C)C
Compound: 3-(1,1-Dimethylallyl)-8-hydroxy-7-methoxycoumarin
SMILES: O1C(=O)C(C(C)(C)C=C)=CC2=C1C(O)=C(OC)C=C2
Compound: Lincomycin hydrochloride
SMILES: Cl.S([C@H]1O[C@@]([C@H](NC(=O)[C@H]2N(C[C@@H](C2)CCC)C)[C@H](O)C)([C@@H](O)[C@H](O)[C@H]1O)[H])C
Compound: 3,4,5-Trimethoxycinnamaldehyde
SMILES: O(C1=C(OC)C=C(C=C1OC)/C=C/C=O)C
Compound: Dtxsid90964182
SMILES: O1[C@](C(O)(C)C)(CC2=C1C=C3OC(=CC(=O)C3=C2O)C)[H]
Compound: [(1R,2S,4S,6R,7S,9S,11R,12S)-11-hydroxy-4-methyl-10,15-dimethylidene-14-oxo-5,8,13-trioxatetracyclo[10.3.0.04,6.07,9]pentadecan-2-yl] (Z)-2-methylbut-2-enoate
SMILES: O1[C@]2([C@@]1(C[C@H](OC(=O)/C(/C)=C\C)[C@@]3([C@](OC(=O)C3=C)([C@H](O)C([C@@H]4O[C@H]24)=C)[H])[H])C)[H]
Compound: Albocycline
SMILES: O1[C@@H]([C@H](CCC=C([C@@H](OC)C=C[C@@](O)(C=CC1=O)C)C)C)C
Compound: 5-amino-6-(5-phospho-D-ribitylamino)uracil
SMILES: Nc1c(NC[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)[nH]c(=O)[nH]c1=O
Compound: (9E)-11a-hydroxy-3,6,10-trimethyl-6,7,8,11-tetrahydro-4H-cyclodeca[b]furan-2,5-dione
SMILES: O1C2(O)C(CC(=O)C(CCC=C(C2)C)C)=C(C1=O)C
Compound: Methyl (1S,15E)-15-ethylidene-12-oxo-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate
SMILES: O(C(=O)C1[C@]2(NC\C(\C1CC(=O)C=3NC=4C(C3C2)=CC=CC4)=C\C)[H])C
Compound: 2-[(2-Azaniumyl-3-methylbutanoyl)amino]-3-methylpentanoate
SMILES: O=C(NC(C(CC)C)C([O-])=O)C([NH3+])C(C)C
Compound: N-[3-[5,17-Bis[3-[acetyl(hydroxy)amino]propyl]-14-benzyl-8-(hydroxymethyl)-11-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]-N-hydroxyacetamide
SMILES: O=C1NC(CCCN(O)C(=O)C)C(=O)NC(CCCN(O)C(=O)C)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(C(=O)NC1CCCN(O)C(=O)C)CC2=CC=CC=C2)CO
Compound: N,N-Diethyl-3,4-dimethoxybenzamide
SMILES: O=C(N(CC)CC)C1=CC(OC)=C(OC)C=C1
Compound: Diphosphoramide, N,N',N'',N'''-tetrakis(1-methylethyl)-
SMILES: P(OP(=O)(NC(C)C)NC(C)C)(=O)(NC(C)C)NC(C)C
Compound: Pyrenochaetic acid C
SMILES: O(C1=C(C(=CC(=C1)C(O)=O)C)C(=O)CCC)C
Compound: (E,2S,3R,4R,5S)-2-Acetamido-3,4,5,14-tetrahydroxyicos-6-enoic acid
SMILES: OC(CCCCCC/C=C/[C@H](O)[C@@H](O)[C@H](O)[C@H](NC(=O)C)C(O)=O)CCCCCC
Compound: 2-Acetamido-4-amino-4-oxobutanoic acid
SMILES: OC(=O)C(NC(=O)C)CC(=O)N
Compound: 2,4-Hexadienoic acid, potassium salt (1:1), (2E,4E)-
SMILES: [K+].[O-]C(=O)C=CC=CC
Compound: [2-[4-Hydroxy-2,5-bis(hydroxymethyl)-3-(3-methylbutanoyloxy)oxolan-2-yl]oxy-6-(hydroxymethyl)-4,5-bis(2-methylpropanoyloxy)oxan-3-yl] decanoate
SMILES: O1C(OC2OC(C(OC(=O)C(C)C)C(OC(=O)C(C)C)C2OC(=O)CCCCCCCCC)CO)(C(OC(=O)CC(C)C)C(O)C1CO)CO
Compound: [6-[2-(3,4-Dihydroxyphenyl)ethoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILES: O1C(C(OC(=O)C=CC2=CC(O)=C(O)C=C2)C(O)C(O)C1OCCC3=CC(O)=C(O)C=C3)CO
Compound: (2s,3s)-2-{[(2e)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]oxy}-3,4-dihydroxy-2-methylbutanoic acid
SMILES: O([C@]([C@@H](O)CO)(C)C(O)=O)C(=O)/C=C/C1=CC(O)=C(O)C=C1
Compound: 4-(hydroxymethyl)-1-[[5-(hydroxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol
SMILES: O1C2(CC3C4(C(C(CCC4)(CO)C)CC=C3C)C)C1C(O)C(=CC2O)CO
Compound: Ambrosic acid
SMILES: O1[C@@]23[C@](C[C@@H]([C@@]1(C[C@@H]2C)[H])C(C(O)=O)=C)(C(=O)CC3)C
Compound: 1-[(1R,9S,11R,12E,17S)-12-Ethylidene-10-(hydroxymethyl)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-8-yl]ethanone
SMILES: OCC1[C@@]2(N(C=3C([C@@]42[C@]5(N(CC4)C\C(\[C@@]1(C5)[H])=C\C)[H])=CC=CC3)C(=O)C)[H]
Compound: methyl 2-[4-ethenyl-2,6-dihydroxy-3-(3-hydroxyprop-1-en-2-yl)-4-methylcyclohexyl]prop-2-enoate
SMILES: OC1C(C(CC(O)C1C(C(OC)=O)=C)(C)C=C)C(CO)=C
Compound: 9-Methoxy-2,2-dimethyl-6H-pyrano[3,2-c]quinolin-5-one
SMILES: O1C(C=CC2=C1C3=C(NC2=O)C=CC(OC)=C3)(C)C
Compound: 4-(7-Hydroxy-6-methoxy-2,3-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl)benzene-1,2-diol
SMILES: O(C=1C=C2CC(C(C(C2=CC1O)C3=CC(O)=C(O)C=C3)C)C)C
Compound: 2,3-Bis(3-hydroxybenzyl)butane-1,4-diol
SMILES: OCC(C(CC1=CC(O)=CC=C1)CO)CC2=CC(O)=CC=C2
Compound: ergosta-5,7,22,24(28)-tetraen-3beta-ol
SMILES: [H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)\C=C\C(=C)C(C)C
Compound: 2-(9-Decenyl)glutaconic acid
SMILES: OC(=O)\C(\CCCCCCCCC=C)=C/CC(O)=O
Compound: 1,4-dihydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylic acid
SMILES: OC1(C2(C(C(CCC2)(C)C)C(O)C=C1CO)C)C(O)=O
Compound: 2-[3-Hydroxy-5-[2-(4-hydroxyphenyl)vinyl]phenoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES: O1C(C(O)C(O)C(O)C1OC2=CC(=CC(O)=C2)C=CC3=CC=C(O)C=C3)CO
Compound: 7-Amino-1-methyl-8-oxo-3,4,5,8-tetrahydropyrrolo[4,3,2-de]quinolin-1-ium
SMILES: OC1=C2[N+](=CC3=C2C(=NCC3)C=C1N)C
Compound: (3E,5R,6S,7R,18S)-5,6,7-Trihydroxy-18-methyl-1-oxacyclooctadec-3-en-2-one
SMILES: O[C@@H]1CCCCCCCCCC[C@@H](OC(=O)C=C[C@@H](O)[C@H]1O)C
Compound: tulathromycin A
SMILES: O([C@H]1[C@@H]([C@@H](O[C@@H]2O[C@@H](C[C@H](N(C)C)[C@H]2O)C)[C@](O)(C[C@H](CN[C@@H]([C@@H](O)[C@](O)([C@H](OC(=O)[C@@H]1C)CC)C)C)C)C)C)[C@@H]3O[C@H]([C@](O)([C@](OC)(C3)C)CNCCC)C
Compound: Tulathromycin B
SMILES: O([C@H]1[C@@H]([C@@H](O[C@@H]2O[C@@H](C[C@H](N(C)C)[C@H]2O)C)[C@](O)(C[C@H](CN[C@@H]([C@@](OC(=O)[C@@H]1C)([C@](O)([C@H](O)CC)C)[H])C)C)C)C)[C@@H]3O[C@H]([C@](O)([C@](OC)(C3)C)CNCCC)C
Compound: (2S,3S,6R)-3-[[3-Amino-5-[carbamimidoyl(methyl)amino]pentanoyl]amino]-6-(4-amino-2-oxopyrimidin-1-yl)-3,6-dihydro-2H-pyran-2-carboxylic acid
SMILES: O1[C@@H]([C@@H](NC(=O)CC(N)CCN(C)C(N)=N)C=C[C@@H]1N2C=CC(=NC2=O)N)C(O)=O
Compound: alpha-Amino-beta-benzoylpropionic acid
SMILES: O=C(CC(N)C(O)=O)C1=CC=CC=C1
Compound: (1R,2S,3S,4S,5S,8R,9R,12R)-5-Hydroxy-8-(hydroxymethyl)-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid
SMILES: OC[C@]12[C@]3([C@@]4([C@H]([C@@]1([C@]([C@@H](O)CC2)(C)C(O)=O)[H])C(O)=O)C[C@@](CC3)(C(C4)=C)[H])[H]
Compound: 4-Hydroxy-2,2'-bipyrrole-5-carbaldehyde
SMILES: OC=1C=C(NC1C=O)C=2NC=CC2
Compound: Atractylenolide II
SMILES: O1[C@]2(C[C@@]3([C@@](CC2=C(C1=O)C)(C(CCC3)=C)[H])C)[H]
Compound: Avenastenone
SMILES: O=C1C[C@]2([C@@]([C@@]3(C([C@]4([C@@]([C@](CC4)([C@@H](CC/C(/C(C)C)=C/C)C)[H])(CC3)C)[H])=CC2)[H])(CC1)C)[H]
Compound: 6-Methyl-9,10-didehydroergoline-8-carboxylic acid
SMILES: OC(=O)C1CN([C@]2(C(C3=C4C(C2)=CNC4=CC=C3)=C1)[H])C
Compound: (1S,9R,10R,12S)-12-Hydroxy-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4-dien-6-one
SMILES: O[C@@H]1C[C@]2(N(C[C@@]3(C[C@@]2(CN4C3=CC=CC4=O)[H])[H])CC1)[H]
Compound: 2-[(1S,2R,3E,7E)-2-Hydroxy-4,8-dimethylcyclodeca-3,7-dien-1-yl]prop-2-enoic acid
SMILES: O[C@H]1[C@@H](CCC(=CCCC(=C1)C)C)C(C(O)=O)=C
Compound: 8beta-Hydroxygermacrene A acid
SMILES: O[C@H]1[C@H](CC=C(CCC=C(C1)C)C)C(C(O)=O)=C
Compound: 2-[(1R,3E,7E,10S)-10-Hydroxy-4,8-dimethylcyclodeca-3,7-dien-1-yl]prop-2-enoic acid
SMILES: O[C@@H]1[C@H](CC=C(CCC=C(C1)C)C)C(C(O)=O)=C
Compound: Methyl (1R,11S,17S)-12-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate
SMILES: O(C(=O)C=1[C@]2(C[C@@]3(N(CC[C@]34C1NC=5C4=CC=CC5)CC2=CC)[H])[H])C
Compound: 3-Hydroxy-N-[(3S)-tetrahydro-2-oxo-3-furanyl]-octanamide
SMILES: O1CC[C@H](NC(=O)CC(O)CCCCC)C1=O
Compound: UDP-D-galactofuranose
SMILES: [H][C@]1(OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O)[C@H](O)CO
Compound: (2R,3S,4S,5S)-3,4,5,6-Tetrahydroxyoxane-2-carboxylic acid
SMILES: O1[C@H]([C@@H](O)[C@H](O)[C@H](O)C1O)C(O)=O
Compound: (3R,4S,5S,6R)-6-(Hydroxymethyl)-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2,3,5-triol
SMILES: O([C@H]1[C@@H](O)[C@H](OC(O)[C@@H]1O)CO)[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O
Compound: (1R,2R,12R,14S)-9-Methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene-2,14-diol
SMILES: O1[C@]2([C@]3([C@@H](O)CN(CC4=C3C1=C(OC)C=C4)C)C=C[C@@H](O)C2)[H]
Compound: 6'-Methoxycinchonan-9-one
SMILES: O=C([C@@H]1N2C[C@@H](C(C1)CC2)C=C)C3=C4C(=NC=C3)C=CC(OC)=C4
Compound: L-Alturonic Acid
SMILES: O1[C@H]([C@H](O)[C@H](O)[C@@H](O)C1O)C(O)=O
Compound: D-Alluronic Acid
SMILES: O1[C@@H]([C@@H](O)[C@@H](O)[C@@H](O)C1O)C(O)=O
Compound: D-Guluronic Acid
SMILES: O1[C@@H]([C@H](O)[C@@H](O)[C@@H](O)C1O)C(O)=O
Compound: D-Taluronic Acid
SMILES: O1[C@@H]([C@H](O)[C@H](O)[C@H](O)C1O)C(O)=O
Compound: [(2S,3S,5R,6R)-2,3,5,6-Tetrahydroxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-cyclohexyl] 2-(1H-indol-3-yl)acetate
SMILES: O(C1[C@H](O)[C@@H](O)C(OC(=O)CC=2C=3C(NC2)=CC=CC3)[C@@H](O)[C@@H]1O)[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O
Compound: (2S)-1-(4-Chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)-3-pentanol
SMILES: ClC1=CC=C(C[C@H](N2N=CN=C2)C(O)C(C)(C)C)C=C1
Compound: zymosterol
SMILES: [H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CC[C@H](O)C2
Compound: 6alpha,8beta-Dihydroxygermacra-1(10),4,11(13)-trien-12-oate
SMILES: O[C@H]1[C@H]([C@H](O)C=C(CCC=C(C1)C)C)C(C(O)=O)=C
Compound: (R)-[(2S,5R)-5-Ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
SMILES: O[C@@H]([C@]1(N2C[C@@H](C(C1)CC2)C=C)[H])C=3C=4C(N=CC3)=CC=CC4
Compound: (Z)-7-[(2R,3S,4S,6S)-4,6-Dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoic acid
SMILES: O1[C@@H]([C@H]([C@@H](O)C[C@H]1O)C/C=C\CCCC(O)=O)/C=C/[C@@H](O)CCCCC
Compound: (3R,4R)-Oxolane-2,3,4-triol
SMILES: O1C(O)[C@H](O)[C@H](O)C1
Compound: (3S,4R)-Oxolane-2,3,4-triol
SMILES: O1C(O)[C@@H](O)[C@H](O)C1
Compound: 3-{1-[(E)-Allyloxyimino]-butyl}-4-hydroxy-6,6-dimethyl-2-oxo-cyclohex-3-enecarboxylic acid methyl ester
SMILES: O=C1C(C(CC(=O)C1\C(=N\OCC=C)\CCC)(C)C)C(OC)=O
Compound: 6-O-alpha-D-Galactopyranosyl-D-fructose
SMILES: O1[C@@H]([C@H](O)[C@H](O)[C@@H](O)[C@H]1OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO)CO
Compound: Methyl (2R)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILES: O=C1[C@@H](C2N(C(CC2)C1)C)C(OC)=O
Compound: 1,6-Dihydroxy-4-methylcyclohexa-2,4-diene-1-carboxylic acid
SMILES: OC1(C(O)C=C(C=C1)C)C(O)=O
Compound: 2,3-Dihydroxybutanamide
SMILES: OC(C(O)C(=O)N)C
Compound: 5-guanidino-2-oxopentanoate
SMILES: NC(=N)NCCCC(=O)C([O-])=O
Compound: 6-O-Methyl-N-deacetylisoipecoside aglycon
SMILES: O1[C@@H](O)[C@@H]([C@H](C[C@@H]2NCCC=3C2=CC(O)=C(OC)C3)C(=C1)C(OC)=O)C=C
Compound: Mapenterol hydrochloride
SMILES: ClC1=CC(C(O)CNC(CC)(C)C)=CC(=C1N)C(F)(F)F.Cl
Compound: Adenosine 5'-phosphosulfate sodium salt
SMILES: S(OP(OC[C@H]1O[C@@H](N2C3=NC=NC(N)=C3N=C2)[C@H](O)[C@@H]1O)(O)=O)([O-])(=O)=O.[Na+]
Compound: 2,6-Diaminopurine riboside
SMILES: O1C(N2C3=NC(=NC(N)=C3N=C2)N)C(O)C(O)C1CO
Compound: 1,2,4-Triazin-5(2H)-one, 6-(1,1-dimethylethyl)-3-(methylthio)-
SMILES: S(C=1NC(=O)C(=NN1)C(C)(C)C)C
Compound: 1-[3-(2,4,6-Trimethoxybenzoyl)propyl]pyrrolidinium chloride
SMILES: [Cl-].O=C(CCC[NH+]1CCCC1)C2=C(OC)C=C(OC)C=C2OC
Compound: 4,7,18-Trimethyl-11-propan-2-yl-6-oxa-13,20-dithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione
SMILES: S1C2=NC(=C1)C(=O)NC(C=3SC=C(N3)C(=O)NC(C=4OC(=C(N4)C(=O)NC2C(C)C)C)C)C
Compound: 4,20-Dideoxyphorbol diester from Euphorbia
SMILES: O([C@@]12[C@@](C1(C)C)([C@]3([C@](O)([C@@H]([C@H]2OC(=O)/C(/C)=C/C)C)[C@]4([C@](CC(=C3)C=O)(C(=O)C(=C4)C)[H])[H])[H])[H])C(=O)C(C)C
Compound: N-(10-Hydroxy-10-methylundecyl)acetamide
SMILES: OC(CCCCCCCCCNC(=O)C)(C)C
Compound: 5-(3,4-Dihydroxyphenyl)-6,7-dimethyl-5,6,7,8-tetrahydronaphthalene-2,3-diol
SMILES: OC=1C=C2C(C(C(CC2=CC1O)C)C)C3=CC(O)=C(O)C=C3
Compound: 2-(1,5-Dihydroxy-3,4-dioxonaphthalen-2-yl)-3-methoxy-5-methylbenzoic acid
SMILES: O(C=1C(C2=C(O)C3=C(C(=O)C2=O)C(O)=CC=C3)=C(C=C(C1)C)C(O)=O)C
Compound: (5R)-2-Amino-5-(1H-indol-3-ylmethyl)-1,3-oxazol-4-one
SMILES: O1[C@H](CC=2C=3C(NC2)=CC=CC3)C(=O)N=C1N
Compound: (2S,3R,3aS,7aR)-2-(4-hydroxy-3-methoxyphenyl)-3a,7a-dimethoxy-3-methyl-5-prop-2-enyl-3,7-dihydro-2H-1-benzofuran-6-one
SMILES: O1[C@@]2(OC)[C@@](OC)([C@@H]([C@H]1C3=CC(OC)=C(O)C=C3)C)C=C(C(=O)C2)CC=C
Compound: 5-hydroxy-2,6,6,10-tetramethyl-16-oxo-11,13-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),14-diene-14-carboxylic acid
SMILES: O1C2(C(C3(C(C(C(O)CC3)(C)C)CC2)C)CC4=C1OC(=CC4=O)C(O)=O)C
Compound: [9b-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] benzoate
SMILES: OC12C3(C(C(CCC3)(CO)C)C(OC(=O)C4=CC=CC=C4)C=C1C(OC2)=O)C
Compound: (2'S,3R,5'S,6'R,8'S,11'R)-2'-Ethenyl-4'-methylspiro[1H-indole-3,7'-9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane]-2-one
SMILES: O1[C@@]2([C@@]3([C@]4([C@@]5(C([C@]([C@]4(N(C5)C)[H])(C1)[H])C2)C=C)[H])C=6C(NC3=O)=CC=CC6)[H]
Compound: 3-Hydroxy-N-(2-oxotetrahydrofuran-3-yl)dodecanamide
SMILES: OC(CCCCCCCCC)CC(=O)NC1CCOC1=O
Compound: 10-Amino-7-methyl-2-aza-7-azoniatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),7,9-pentaen-11-ol
SMILES: OC1=C2N=CC3=C2C(=[N+](CC3)C)C=C1N
Compound: 1-Ethyl-9H-pyrido[3,4-b]indole
SMILES: N1C2=C(C=3C1=CC=CC3)C=CN=C2CC
Compound: N-(2-Hydroxypropyl)dodecanamide
SMILES: O=C(NCC(O)C)CCCCCCCCCCC
Compound: nebularine
SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2cncnc12
Compound: 3,4-Quinolinediol, 2-nonyl-
SMILES: OC1=C(NC=2C(C1=O)=CC=CC2)CCCCCCCCC
Compound: 3,4-Dihydro-7-hydroxy-6-methoxy-1(2H)-isoquinolinone
SMILES: O(C=1C=C2CCNC(=O)C2=CC1O)C
Compound: 4,5-Dihydro-4,4-dimethyl-2-(3-pyridyl)oxazole
SMILES: O1CC(N=C1C=2C=CC=NC2)(C)C
Compound: Teasperin
SMILES: O1C=2C(CC(=O)C2CC=3C1=CC(O)=CC3O)C
Compound: (2E,4E)-N-(1,3-Dihydroxy-3-methylpentan-2-yl)-2-methylhexa-2,4-dienamide
SMILES: OC(C(NC(=O)/C(/C)=C/C=C/C)CO)(CC)C
Compound: 7-Hydroxy-3-(2-hydroxy-propyl)-5-methyl-isochromen-1-one
SMILES: O1C(CC(O)C)=CC2=C(C1=O)C=C(O)C=C2C
Compound: 5,7,3',4'-Tetrahydroxy-6,8-dimethoxyflavone
SMILES: O1C=2C(=C(O)C(OC)=C(O)C2OC)C(=O)C=C1C3=CC(O)=C(O)C=C3
Compound: N-(7,8-dimethoxy-2-oxochromen-3-yl)-4a,5,8-trihydroxy-N-methyl-4,5,8,8a-tetrahydro-1,2-benzoxazine-3-carboxamide
SMILES: O1N=C(CC2(O)C1C(O)C=CC2O)C(=O)N(C3=CC4=C(OC3=O)C(OC)=C(OC)C=C4)C
Compound: Wogonin 7-O-glucoside
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(OC)C=3OC(=CC(=O)C3C(O)=C2)C4=CC=CC=C4)CO
Compound: 2,3-dihydroxypropyl 2-[5-(2-oxopropyl)oxolan-2-yl]propanoate
SMILES: O1C(CCC1CC(=O)C)C(C)C(OCC(O)CO)=O
Compound: 4-formylbenzenesulfonic acid
SMILES: [H]C(=O)c1ccc(cc1)S(O)(=O)=O
Compound: (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S)-4,5-dihydroxy-2-[(1S,4S,6R,7S,8R,9S,13R,14R,16R)-16-hydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES: O1[C@@]2([C@@]([C@@]3(C([C@]4(C(CC3)[C@@]5(C(=CC4)C[C@@H](O)C[C@H]5O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]7O[C@H]([C@H](O)[C@@H](O)[C@H]7O)C)C)[H])C2)C)([C@@H]([C@]18OCC(CC8)=C)C)[H])[H]
Compound: 2-[(4-hydroxy-3,5-dimethoxyphenyl)methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: O1C(C(O)C(O)C(O)C1OCC2=CC(OC)=C(O)C(OC)=C2)CO
Compound: (2R,3R,4R,5R,6S)-2-[[6-(3,4-dimethoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
SMILES: O1C(C(O)C(O)C(O)C1OC2=CC(OC)=C(OC)C=C2)CO[C@@H]3O[C@H]([C@H](O)[C@@H](O)[C@H]3O)C
Compound: [(1S,3R,13S,14S,17S,18R,19R,20S,21S,23R,24R,25S)-19,21,24-triacetyloxy-18,25-dihydroxy-3,13,14,25-tetramethyl-6,15,22-trioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl acetate
SMILES: O1[C@@]23[C@]4([C@@H](OC(=O)C)[C@@H](O)[C@](OC(=O)[C@H]([C@@H](C=5N=CC=CC5C(OC[C@]1([C@@]([C@H]2OC(=O)C)(C(=O)[C@H]4OC(=O)C)[H])C)=O)C)C)([C@@]3(O)C)[H])COC(=O)C
Compound: Metazachlor BH479-12
SMILES: O=C(N(C1=C(C=CC=C1C(O)=O)C)CN2N=CC=C2)C(O)=O
Compound: 3-(4-Hydroxyphenyl)-7-methoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
SMILES: O1C(C(O)C(O)C(O)C1OC=2C3=C(OC=C(C3=O)C4=CC=C(O)C=C4)C=C(OC)C2)CO
Compound: [3-[5-(3,5-Dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-yl] acetate
SMILES: OC12C3C(C4(C(CC3)CC(OC5OC(C(OC6OC(C(O)C(OC)C6O)C)C(O)C5O)CO)CC4OC(=O)C)C)CCC1(C(CC2)C=7COC(=O)C7)C
Compound: 10,13-Dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
SMILES: O=C1C2(C(C3C(C4(C(CC3)=CC(=O)C=C4)C)CC2)CC1)C
Compound: 9,10-Epoxyeremanthin
SMILES: O1[C@]2([C@]3([C@@]([C@]4(OC(=O)C([C@@]4(C[C@@]12[H])[H])=C)[H])(C(CC3)=C)[H])[H])C
Compound: MLS001332652
SMILES: F[C@H]1CC2C3C([C@@]4(OC(O[C@@]4(C3)[H])(C)C)C(=O)CO)(CC(O)C2C5(C1=CC(=O)C=C5)C)C
Compound: ornithine
SMILES: NCCCC(N)C(O)=O
Compound: 3-Hydroxy-5-(3-hydroxy-5-(3-hydroxy-5-(3,5-dihydroxydecanoyloxy)decanoyloxy)decanoyloxy)decanoic acid
SMILES: O(C(CC(O)CC(OC(CCCCC)CC(O)CC(O)=O)=O)CCCCC)C(=O)CC(O)CC(OC(=O)CC(O)CC(O)CCCCC)CCCCC
Compound: [6,7-dihydroxy-7-(hydroxymethyl)-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate
SMILES: OC1(C2C(CC1O)C(=COC2OC(=O)CC(C)C)CO[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO)CO
Compound: 2-(Hydroxymethyl)-6-[[12-hydroxy-4,4,8,10,14-pentamethyl-17-(6-methylhepta-2,5-dien-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol
SMILES: OC1C2C(C3(C(C4(C(CC3)C(C(OC5OC(C(O)C(O)C5O)CO)CC4)(C)C)C)C1)C)(CCC2C(C)=CCC=C(C)C)C
Compound: 11-Methoxyduguesuramine
SMILES: O1C=2C3=C4C(CCN(C4=CC(=O)C=5C3=CC(OC)=C(OC)C5)C)=CC2OC1
Compound: Dihydoroferuloyl Octylamine
SMILES: OC(NCCCCCCCC)CCC1=CC(OC)=C(O)C=C1
Compound: 1beta,3alpha-Dihydroxy-5beta-cholan-24-oic Acid
SMILES: O[C@H]1[C@@]2([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CCC(O)=O)C)[H])(CC3)C)[H])(CC[C@@]2(C[C@H](O)C1)[H])[H])[H])C
Compound: Quinolinone B
SMILES: O[C@]1([C@@H](OC)C(=O)NC2=C1C(O)=CC=C2)C3=CC=C(OC)C=C3
Compound: Isonerylgeraniol-18-oic acid
SMILES: OC(=O)/C(/CCC=C(C)C)=C\CC/C(=C/CC/C(/C)=C/CO)/C
Compound: 3-(1H-Indol-3-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILES: O=C1N2C(CCC2)C(=O)NC1CC=3C=4C(NC3)=CC=CC4
Compound: 4-hydroxy-12-methoxy-7-methyl-4-propan-2-yl-15-oxa-2,5,8-triazatricyclo[8.5.0.03,8]pentadeca-1(10),2,11,13-tetraene-6,9-dione
SMILES: OC1(NC(=O)C(N2C1=NC=3OC=CC(OC)=CC3C2=O)C)C(C)C
Compound: 3,3',5-triiodo-L-thyronine
SMILES: N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(O)=O
Compound: 1-[2,4,6-Trihydroxy-3,5-bis(beta-D-glucopyranosyl)phenyl]-3-phenyl-1-propanone
SMILES: O1[C@]([C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)(C2=C(O)C([C@@]3(O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO)[H])=C(O)C(=C2O)C(=O)CCC4=CC=CC=C4)[H]
Compound: (3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-((2R,5S)-5,7-Dihydroxy-6-methylheptan-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)C(CO)C)C)[H])C
Compound: Guanosine 5'-diphosphoglucose
SMILES: P(OC1OC(C(O)C(O)C1O)CO)(OP(OC[C@H]2OC(N3C=4N=C(NC(=O)C4N=C3)N)[C@H](O)[C@@H]2O)(O)=O)(O)=O
Compound: [5-Formyl-4,8-dihydroxy-3-(3-methoxy-3-oxoprop-1-en-2-yl)-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-2-yl] 3,4-dihydroxy-2-methylidenebutanoate
SMILES: OC1C2C(CC(OC(=O)C(C(O)CO)=C)C1C(C(OC)=O)=C)(C(O)CCC2C=O)C
Compound: [17-acetyl-14-hydroxy-3-[5-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate
SMILES: OC12C(C(OC(=O)/C(/C)=C/C)CC3C1CC=C4C3(CCC(OC5OC(C(OC6OC(C(OC7OC(C(OC8OC(C(O)C(OC)C8)C)C(OC)C7)C)C(OC)C6)C)C(OC)C5)C)C4)C)(C(CC2)C(=O)C)C
Compound: 7beta,18-Dihydroxykaurenolide
SMILES: O1[C@@]2([C@]3([C@]([C@]4([C@@]5([C@H]2O)C[C@@](CC4)(C(C5)=C)[H])[H])(CCC[C@]3(C1=O)CO)C)[H])[H]
Compound: 9(11)-Dehydromanogenin
SMILES: O1[C@@]2([C@@]([C@@]3(C(C4C([C@@]5([C@@](CC4)(C[C@@H](O)[C@H](O)C5)[H])C)=CC3=O)C2)C)([C@@H]([C@]16OC[C@H](CC6)C)C)[H])[H]
Compound: 4-Amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2-thione
SMILES: S=C1N(C2OC(C(O)C2O)CO)C=CC(=N1)N
Compound: Methyl 2-(3-ethyl-7a-hydroxy-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl)-3-methoxyprop-2-enoate
SMILES: OC12C(=NC3=C1C(OC)=CC=C3)C4N(CC(C(C4)C(C(OC)=O)=COC)CC)CC2
Compound: 5-Hydroxy-7-(hydroxymethyl)-2-methyl-2-(5-oxooxolan-2-yl)-3H-chromen-4-one
SMILES: O1C(C2OC(=O)CC2)(CC(=O)C=3C1=CC(=CC3O)CO)C
Compound: Phomalone
SMILES: O(C1=C(C(O)=C(CCO)C(O)=C1)C(=O)CCC)C
Compound: [3-Methyl-1-[3-methyl-1-[3-methyl-1-[3-methyl-1-oxo-1-(2,3,4,5-tetrahydroxypentoxy)pentan-2-yl]oxy-1-oxopentan-2-yl]oxy-1-oxopentan-2-yl]oxy-1-oxopentan-2-yl] 2-acetyloxy-3-methylpentanoate
SMILES: O(C(C(CC)C)C(OC(C(CC)C)C(OCC(O)C(O)C(O)CO)=O)=O)C(=O)C(OC(=O)C(OC(=O)C(OC(=O)C)C(CC)C)C(CC)C)C(CC)C
Compound: (9b-hydroxy-6,6,9a-trimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-9-yl) 2-acetamido-3-methylbutanoate
SMILES: O(C1C2(C(C(CC1)(C)C)CC=C3C2(O)COC3=O)C)C(=O)C(NC(=O)C)C(C)C
Compound: 4-Dimethylaminopyridine
SMILES: N(C1=CC=NC=C1)(C)C
Compound: N-(3-Hydroxy-1-oxohexadecyl)-glycine
SMILES: OC(CCCCCCCCCCCCC)CC(=O)NCC(O)=O
Compound: (1R,2R,7S,9R,14R,16R)-2-Hydroxy-7,9,16-trimethyl-13,17-dioxatetracyclo[9.5.2.03,14.014,18]octadec-11(18)-ene-6,10,12-trione
SMILES: O1[C@]2([C@H](O)C3[C@]4(OC(=O)C(=C14)C(=O)[C@@H](C[C@@H](C(=O)CC3)C)C)C[C@H]2C)[H]
Compound: methyl (4aS,5R,7S,7aS)-7-hydroxy-5-[3-(4-hydroxyphenyl)propanoyloxy]-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
SMILES: O[C@@]1([C@@]2([C@]([C@H](OC(=O)CCC3=CC=C(O)C=C3)C1)(C(=COC2O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)C(OC)=O)[H])[H])C
Compound: (S)-2-(Pyrrolidin-2-yl)acetic acid
SMILES: OC(=O)C[C@H]1NCCC1
Compound: 1-(2,3-Dihydropyrrol-1-yl)-8,9-dihydroxy-2-methyldecane-1,3-dione
SMILES: OC(CCCCC(=O)C(C(=O)N1CCC=C1)C)C(O)C
Compound: (E,6S)-7-hydroxy-2-methyl-6-[(10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid
SMILES: OC[C@H]([C@]1([C@]2([C@@](C3=C([C@@]4(C(CC3)C(C(=O)CC4)(C)C)C)CC2)(CC1)C)C)[H])CC/C=C(\C)/C(O)=O
Compound: 4-Dihydroxyethyl-8,9-epoxy-enediyne
SMILES: OC[C@H](O)C1=C/C#C[C@@H]2O[C@@]22C=CC=C2C#C\1
Compound: Cyclo-Ile-Pro-diketopiperazine
SMILES: O=C1N2C(CCC2)C(=O)NC1C(CC)C
Compound: 3-Hydroxy-11-ursen-28,13-olide
SMILES: O1[C@@]23[C@]([C@]4(C([C@@]5(C(CC4)C([C@@H](O)CC5)(C)C)C)C=C2)C)(CC[C@@]6(C3C([C@@H](CC6)C)C)C1=O)C
Compound: 9-(2-Hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)purin-6-amine
SMILES: P1(OC2C(OC(N3C4=NC=NC(N)=C4N=C3)C2)CO1)(O)=O
Compound: [3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-hydroxy-4,5-dimethoxybenzoate
SMILES: O1C(C(O)C(O)C(O)C1OC(=O)C=2C=C(OC)C(OC)=C(O)C2)CO
Compound: beta-Carboline-2-carbaldehyde, 1-(quinolin-8-yl)-1,3,4,9-tetrahydro-
SMILES: O=CN1C(C=2NC=3C(C2CC1)=CC=CC3)C=4C=5N=CC=CC5C=CC4
Compound: (9E)-4,6-Dihydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,5,18-trione
SMILES: O=C1NC(C2C31C(C=C(C2C)C)C=C(CCC(O)C(=O)C(O)CC3=O)C)CC(C)C
Compound: Cyclomarin A
SMILES: O1[C@H](C(N2C=3C(C(=C2)[C@@H](O)[C@@]4(NC(=O)[C@@](NC(=O)[C@@H](N(C(=O)[C@@H](NC(=O)[C@@](NC(=O)[C@@H](NC(=O)[C@@H](N(C4=O)C)C[C@H](CO)C)C)([C@H](OC)C5=CC=CC=C5)[H])C(C)C)C)CC(C)C)([C@H](C)C=C(C)C)[H])[H])=CC=CC3)(C)C)C1
Compound: Isocycloheximide
SMILES: O[C@@H]([C@]1(C[C@H](C[C@H](C1=O)C)C)[H])CC2CC(=O)NC(=O)C2
Compound: 4-hydroxy-5-methoxy-10-methyloxecane-2,7-dione
SMILES: O1C(CCC(=O)CC(OC)C(O)CC1=O)C
Compound: 1-Methyl-5-(3-pyridinyl)-2-pyrrolidinone
SMILES: O=C1N(C(CC1)C=2C=CC=NC2)C
Compound: N-carbamoyl-beta-alanine
SMILES: NC(=O)NCCC(O)=O
Compound: N-(4-Aminobutyl)-3-(4-hydroxyphenyl)prop-2-enamide
SMILES: O=C(NCCCCN)C=CC1=CC=C(O)C=C1
Compound: [2,3-Dihydroxy-3,4a,8,8-tetramethyl-4-(3-oxobut-1-enyl)-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
SMILES: O(C1C2C(C(C(O)(C1O)C)C=CC(=O)C)(CCCC2(C)C)C)C(=O)C
Compound: Sericoside
SMILES: OC1C(C2C(C3C(C4(C(C5C(CC4)(CCC(C5O)(C)C)C(OC6OC(C(O)C(O)C6O)CO)=O)=CC3)C)(CC2)C)(CC1O)C)(CO)C
Compound: [5-Hydroxy-2,4-bis[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxy-2-(2-methoxy-2-oxoethyl)benzoate
SMILES: O1C(C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C=3C(CC(OC)=O)=C(O)C(O)=C(O)C3)C1OC(=O)C4=CC(O)=C(O)C(O)=C4)COC(=O)C5=CC(O)=C(O)C(O)=C5
Compound: 3-(4-Hydroxyphenyl)-1-[2-hydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one
SMILES: O1[C@@H]([C@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC(O)=C(C=C2)C(=O)CCC3=CC=C(O)C=C3)CO
Compound: [17-(2,6-Dihydroxy-6-methyl-3-oxoheptan-2-yl)-3-hydroxy-4,4,9,13,14-pentamethyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
SMILES: O(C1C(C2(C(C3C(CC2)(C4C(=CC3)C(C(O)C(OC5OC(C(O)C(O)C5O)CO)C4)(C)C)C)(C1)C)C)C(O)(C)C(=O)CCC(O)(C)C)C(=O)C
Compound: (2R,3R,4S,5R,6R)-2-[(9S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
SMILES: O1C2C([C@@]3(C(C4C([C@@]5(C(CC4)C[C@@H](O[C@@H]6O[C@@H]([C@H](O)[C@H](O)[C@H]6O)CO[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)CC5)C)CC3)C2)C)C(C18OCC(CC8)C)C
Compound: (2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-[[(17R)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylic acid
SMILES: O[C@H]1C2(C(C3C(CC2)C4=C(CC3)C=C(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)C=C4)CC1)C
Compound: Methylone
SMILES: O1C=2C=C(C(=O)C(NC)C)C=CC2OC1
Compound: 6,8a-Seco-6,8a-deoxy-5-oxoavermectin''2b''aglycone
SMILES: O1[C@]2(O[C@]3(C[C@](OC(=O)[C@]4([C@@](O)(CC(=O)C(=C4)C)C(=CC=C[C@@H]([C@H](O)C(=CC3)C)C)C)[H])(C2)[H])[H])C[C@H](O)[C@@H]([C@H]1C(C)C)C
Compound: dodecanoate
SMILES: C(CCCCCCCC)CCC([O-])=O
Compound: Deoxydesulfoglucohirsutin
SMILES: S([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)/C(=N\O)/CCCCCCCCSC
Compound: 6-[(1R)-1-Hydroxyethyl]phenazine-1-carboxylic acid
SMILES: O[C@@H](C1=C2N=C3C(=NC2=CC=C1)C(=CC=C3)C(O)=O)C
Compound: 9-Hydroxy-12-oxo-15(Z)-octadecenoic acid
SMILES: OC(CCCCCCCC(O)=O)CCC(=O)CC/C=C\CC
Compound: (5S)-3-(2-Aminoethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILES: S(C1C[C@]2(N(C1C(O)=O)C(=O)C2)[H])CCN
Compound: 1,2-Dihydrodibenzothiophene-1alpha,2alpha-diol
SMILES: S1C2=C([C@H](O)[C@H](O)C=C2)C=3C1=CC=CC3
Compound: (R)-3-Ureidoisobutyrate
SMILES: OC(=O)[C@@H](CNC(=O)N)C
Compound: [(9R)-8-[2-[(Z)-2-Methylbut-2-enoyl]oxypropan-2-yl]-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] (Z)-2-methylbut-2-enoate
SMILES: O1C(C(OC(=O)/C(/C)=C\C)(C)C)[C@H](OC(=O)/C(/C)=C\C)C2=C1C=CC3=C2OC(=O)C=C3
Compound: N-Methylacetoacetamide
SMILES: O=C(NC)CC(=O)C
Compound: 2-(4-(((2-Amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl)amino)benzamido)pentanedioic acid
SMILES: OC(=O)C(NC(=O)C1=CC=C(NCC2=NC3=C(NC2)N=C(NC3=O)N)C=C1)CCC(O)=O
Compound: 1-(5-phospho-D-ribosyl)-ATP
SMILES: O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c1ncn(C1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)c2=N
Compound: (R)-(+)-Lactamide
SMILES: O[C@H](C)C(=O)N
Compound: 2,3-Di(decanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate
SMILES: P(OCC[N+](C)(C)C)(OCC(OC(=O)CCCCCCCCC)COC(=O)CCCCCCCCC)([O-])=O
Compound: 2-Methylindole-3-acetic acid
SMILES: OC(=O)CC=1C=2C(NC1C)=CC=CC2
Compound: 2-Aminomethyl-1-(m-methoxyphenyl)cyclohexanol
SMILES: OC1(C(CCCC1)CN)C2=CC(OC)=CC=C2
Compound: 2-(3-Oxo-2-pent-2-enylcyclopentyl)acetic acid
SMILES: O=C1C(C(CC1)CC(O)=O)CC=CCC
Compound: Dihydropiplartine
SMILES: O=C(N1CCC=CC1=O)CCC2=CC(OC)=C(OC)C(OC)=C2
Compound: Stephacidin A_130074
SMILES: O=C1N2[C@]3(CC4[C@@]1(NC3=O)CC5=C(NC6=C5C=CC=7OC(C=CC67)(C)C)C4(C)C)CCC2
Compound: Palythine
SMILES: OC1(C/C(=N\CC(O)=O)/C(OC)=C(N)C1)CO
Compound: 4,7-Dihydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydronaphthalen-1-one
SMILES: OC1(C2(C(C(C(O)CC2)(C)C)C(=O)C=C1C)C)CO
Compound: [3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(4-methoxy-1H-indol-3-yl)-N-sulfooxyethanimidothioate
SMILES: S(C1OC(C(O)C(O)C1O)CO)C(=NOS(O)(=O)=O)CC=2C3=C(NC2)C=CC=C3OC
Compound: SCHEMBL15173027
SMILES: O1[C@@]2([C@@]3([C@]([C@](O)(CC[C@]2(C(C1=O)=C)[H])C)(C[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)C3=C)[H])[H])[H]
Compound: 6-acetyloxy-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
SMILES: O(C1CC2C3(C(C(CCC3)(C)C(O)=O)CC=C2CC1(C)C=C)C)C(=O)C
Compound: methyl (1S,4aS,5S,6R,7R,7aR)-5-hydroxy-7-methyl-6-[(E)-3-phenylprop-2-enoyl]oxy-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-carboxylate
SMILES: O1[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)[C@]3([C@]([C@H](O)[C@H](OC(=O)/C=C/C4=CC=CC=C4)[C@@H]3C)(C(=C1)C(OC)=O)[H])[H]
Compound: (2E,4E)-2,4-Hexadienoic acid (1-oxo-6,6,9abeta-trimethyl-9balpha-hydroxy-1,3,5,5aalpha,6,7,8,9,9a,9b-decahydronaphtho[1,2-c]furan)-5beta-yl ester
SMILES: O[C@@]12[C@@]3([C@](C(CCC3)(C)C)([C@H](OC(=O)/C=C/C=C/C)C=C1COC2=O)[H])C
Compound: (E)-6-hydroxy-2-methyl-6-(4-methylphenyl)hept-2-enoic acid
SMILES: OC(CC/C=C(\C)/C(O)=O)(C1=CC=C(C=C1)C)C
Compound: 6-hydroxy-10,14,15-trimethyl-17-(2-methylpropyl)-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,13-triene-3,19-dione
SMILES: O1C23C(C(NC2=O)CC(C)C)C(C(=CC3C=C(CCCC(O)C=CC1=O)C)C)C
Compound: 7,15-Dihydroxyabieta-8,11,13-triene-18-oic acid
SMILES: OC1C[C@@]2([C@](CCC[C@@]2(C)C(O)=O)(C3=C1C=C(C=C3)C(O)(C)C)C)[H]
Compound: 1-[2-[(3-Methyl-1,2,3,4-tetrahydroquinoline-8-yl)sulfonylamino]-5-guanidinopentanoyl]-4-methylpiperidine-2-carboxylic acid
SMILES: S(=O)(=O)(NC(C(=O)N1C(CC(CC1)C)C(O)=O)CCCN=C(N)N)C=2C=3NCC(CC3C=CC2)C
Compound: 2-Methyl-5-methoxy-7-hydroxy-8-(2-hydroxyethyl)-2,3-dihydro-4H-1-benzopyran-4-one
SMILES: O1C(CC(=O)C=2C1=C(CCO)C(O)=CC2OC)C
Compound: 2-(4-Ethenyl-2,5-dimethylhexa-2,5-dienoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: O1C(C(O)C(O)C(O)C1OCC(=CC(C(C)=C)C=C)C)CO
Compound: 2-aminopteridin-4-ol
SMILES: Nc1nc(O)c2nccnc2n1
Compound: 7-(Furan-3-yl)-15-hydroxy-1,8,12,16,16-pentamethyl-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecane-5,13,19-trione
SMILES: O1C23C4(C(C5(C(CC4=O)C(C(O)CC5=O)(C)C)C)CCC2(C(OC(=O)C13)C=6C=COC6)C)C
Compound: 3-Hydroxy-N-(2-oxotetrahydrofuran-3-yl)octanamide
SMILES: O1CCC(NC(=O)CC(O)CCCCC)C1=O
Compound: 5-Ethylidene-17-methoxy-11-oxa-7,20-diazahexacyclo[11.7.0.02,7.04,9.08,12.014,19]icosa-1(13),14(19),15,17-tetraene
SMILES: O1C2C3N4C(CC(C3C1)C(C4)=CC)C=5NC6=C(C25)C=CC(OC)=C6
Compound: 1-Methoxygelsemine
SMILES: O1C2C3(C4C5(C(C(C4N(C5)C)C1)C2)C=C)C=6C(N(OC)C3=O)=CC=CC6
Compound: Eburnamenin-14(15H)-one
SMILES: O=C1N2C=3C4N(CCCC4(C1)CC)CCC3C=5C2=CC=CC5
Compound: 4-Hydroxy-1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidine
SMILES: OC1CC(N(C(C1)(C)C)CCO)(C)C
Compound: [6-[3-(4-Hydroxyphenyl)-4-oxidanylidene-chromen-7-yl]oxy-3,4,5-tris(oxidanyl)oxan-2-yl]methyl ethanoate
SMILES: O1C(C(O)C(O)C(O)C1OC2=CC=3OC=C(C(=O)C3C=C2)C4=CC=C(O)C=C4)COC(=O)C
Compound: Diptocarpilidine
SMILES: S(=O)(CCCCCCC#N)C
Compound: 9-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-[1]benzofuro[3,2-c]chromen-6-one
SMILES: O1C(C(O)C(O)C(O)C1OC2=CC=3OC(=O)C4=C(OC5=C4C=CC(O)=C5)C3C=C2)CO
Compound: 2,6-dihydroxy-7-methoxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
SMILES: OC1C(C2C(CC1)(C=3C(C(=O)C2)=CC(OC)=C(O)C3)C)(C)C
Compound: 1D-4-O-methyl-myo-inositol
SMILES: CO[C@@H]1[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O
Compound: 2-(1-hydroxy-1-methoxy-3-methylbutyl)-6-methyl-5H-[1,3]dioxolo[4,5-c]pyridin-4-one
SMILES: O1C(OC2=C1C=C(NC2=O)C)C(OC)(O)CC(C)C
Compound: 2-[2-[5-[4-[4,5-Dihydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-5-hydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
SMILES: O(C1C2(C(C(C(C1)C)(CCC(OC3OC(C(O)C(OC4OC(C(O)C(O)C4O)C)C3OC5OC(C(O)C(O)C5O)C)C)(C)C=C)C)CCC=C2C)C)C6OC(C(O)C(O)C6OC7OC(C(O)C(O)C7O)C)C
Compound: [2-(Hydroxymethyl)-6-[(3R,5R,7R,8R,9S,12S,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]heptyl] hydrogen sulfate
SMILES: S(OCC(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)CO)(O)(=O)=O
Compound: (3R,5R,7R,8S,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]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)CO)C)[H])[H])C
Compound: 3alpha,6alpha,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: 2-((R)-4-((3R,5S,7S,8R,9S,10S,12R,13R,14S,17R)-3,7,12-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)(C[C@H]2O)[H])[H])(CC1)[H])C)[H])C
Compound: [2-(Hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] benzoate
SMILES: O1C2(C1C(OC(=O)C3=CC=CC=C3)C4C2C(OC=C4)OC5OC(C(O)C(O)C5O)CO)CO
Compound: (E)-1,7-Bis(4-hydroxyphenyl)hept-4-en-3-one
SMILES: O=C(CCC1=CC=C(O)C=C1)\C=C\CCC2=CC=C(O)C=C2
Compound: (3S)-3-[[2,2-Dimethyl-7-(2-methylbut-3-en-2-yl)-8H-pyrano[3,2-f]indol-6-yl]methyl]-2,3,6,7-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILES: O1C2=CC=3NC(=C(C[C@@H]4NC(=O)C=5N(C4=O)CCC5)C3C=C2C=CC1(C)C)C(C)(C)C=C
Compound: (E)-but-2-enedioic acid;2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine
SMILES: FC(F)(F)C1=CC=C(\C(=N\OCCN)\CCCCOC)C=C1.OC(=O)/C=C/C(O)=O
Compound: 5-oxo-4,5-dihydro-2-furylacetic acid
SMILES: OC(=O)CC1=CCC(=O)O1
Compound: (6R,6As,8R,10S,10aR)-2-hydroxy-6,6a,8,10-tetramethyl-6,7,8,9,10,10a-hexahydroisochromeno[4,3-c]pyridin-1-one
SMILES: O1[C@@H]([C@@]2([C@@]([C@H](C[C@H](C2)C)C)(C3=C1C=CN(O)C3=O)[H])C)C
Compound: Thymidine-3',5'-cyclic monophosphate sodium salt
SMILES: P1(OC2C(OC(N3C=C(C(=O)NC3=O)C)C2)CO1)(O)=O
Compound: 6-(1,2-Dihydroxy-5,6-diacetoxy-3-heptenyl)-5,6-dihydro-2H-pyran-2-one
SMILES: O1C(C(O)C(O)/C=C/C(OC(=O)C)C(OC(=O)C)C)CC=CC1=O
Compound: 2-Amino-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propanoic acid
SMILES: OC1=C(C=C(CC(N)C(O)=O)C=C1)CC=C(C)C
Compound: 4-Hydroxy-5-(1,2,3-trihydroxy-3-phenylpropyl)oxolan-2-one
SMILES: O1C(C(O)C(O)C(O)C2=CC=CC=C2)C(O)CC1=O
Compound: (3Z)-3-[(4-Hydroxyphenyl)methylidene]-2-methyl-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILES: O=C1N(/C(/C(=O)N2C1CCC2)=C\C3=CC=C(O)C=C3)C
Compound: 4-[2-[[(3S)-2,3-Dihydroxy-2-[(1S)-1-hydroxyethyl]butanoyl]oxymethyl]anilino]-4-oxobutanoic acid
SMILES: OC([C@@H](O)C)([C@@H](O)C)C(OCC=1C(NC(=O)CCC(O)=O)=CC=CC1)=O
Compound: (E)-5-[(1S,4aR,8aR)-2-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enoic acid
SMILES: O=CC=1[C@H]([C@]2([C@@](C(CCC2)(C)C)(CC1)[H])C)CC/C(/COC(=O)C)=C\C(O)=O
Compound: 4-[2-[(2-ethyl-2,3-dihydroxybutanoyl)oxymethyl]anilino]-4-oxobutanoic acid
SMILES: OC(C(O)C)(CC)C(OCC=1C(NC(=O)CCC(O)=O)=CC=CC1)=O
Compound: [(6Z,10Z)-10-(Acetyloxymethyl)-6-formyl-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)CC(=CCCC(=C2)COC(=O)C)C=O)C(C1=O)=C
Compound: D-glucurono-6,3-lactone
SMILES: [H][C@@]1(OC(=O)[C@@H](O)[C@H]1O)[C@@H](O)C=O
Compound: [(4E,10E)-13,20-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate
SMILES: O(C1C(O)C(C=C(C(OC(=O)N)C(OC)CCC=C(C(=O)NC=2C=C(CC(C1)C)C=C(O)C2)C)C)C)C
Compound: 3-Isolongifolol
SMILES: OCC1C2(C3C(C1CC3)C(CCC2)(C)C)C
Compound: (1R,2S,5R,8R,9R,10R,13R,17S)-9-hydroxy-1,13-dimethyl-6-methylidene-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecan-12-one
SMILES: O1[C@@]2([C@]3([C@@]([C@]4([C@@]5([C@H]2O)C[C@@](CC4)(C(C5)=C)[H])[H])(CCC[C@]3(C1=O)C)C)[H])[H]