MonarchInit/C3PO huggingface dataset:
Compound: luteolin 7-O-beta-D-glucosiduronic acid
SMILES: O[C@H]1[C@@H](O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O)Oc1cc(O)c2c(c1)oc(cc2=O)-c1ccc(O)c(O)c1
Compound: 3-(4-Hydroxyphenyl)-5-methoxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
SMILES: O1C(C(O)C(O)C(O)C1OC2=CC=3OC=C(C(=O)C3C(OC)=C2)C4=CC=C(O)C=C4)CO
Compound: (2E,4E,14E)-13-Hydroperoxy-1-piperidin-1-ylicosa-2,4,14-trien-1-one
SMILES: O(O)C(CCCCCCC\C=C\C=C\C(=O)N1CCCCC1)/C=C/CCCCC
Compound: cis-Tadalafil
SMILES: O=C1N(CC(=O)N2C1CC3=C(NC=4C3=CC=CC4)C2C5=CC=6OCOC6C=C5)C
Compound: (2R,3R,11Bs)-2-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-pyrido[2,1-a]isoquinoline
SMILES: O(C=1C=C2C3N(CC(C(C3)CC4=NCCC=5C4=CC(OC)=C(OC)C5)CC)CCC2=CC1OC)C
Compound: Podophyllotoxin, glucoside
SMILES: O(C1C2C(C(C=3C1=CC=4OCOC4C3)C5=CC(OC)=C(OC)C(OC)=C5)C(OC2)=O)C6OC(C(O)C(O)C6O)CO
Compound: 2-(7-Hydroxy-6-methyloctyl)-2H-furan-5-one
SMILES: OC(C(CCCCCC1OC(=O)C=C1)C)C
Compound: [4-[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,3-dihydroxy-2-[(4-hydroxyphenyl)methyl]butanoate
SMILES: O1C(C(O)C(O)C(O)C1OC2=CC=C(COC(=O)C(O)(CC3=CC=C(O)C=C3)C(O)C)C=C2)CO
Compound: (4Z,7Z)-5,9,9-Trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione
SMILES: O1C2C(C)(C)C=CC(=O)C(=CCCC(=C2)C1=O)C
Compound: 4,6-Dihydroxy-3-methyl-2,3-dihydroisoindol-1-one
SMILES: OC=1C=2C(NC(=O)C2C=C(O)C1)C
Compound: 2-Amino-3-[[(6E,9E)-5-hydroxy-8-methoxy-5,9,13,14-tetramethyl-2-oxo-1-oxacyclotetradeca-6,9-dien-4-yl]sulfanyl]propanoic acid
SMILES: S(C1C(O)(C=CC(OC)C(=CCCC(C(OC(=O)C1)C)C)C)C)CC(N)C(O)=O
Compound: (S)-2-hydroxyoctadecanoic acid
SMILES: C(CCCCCCCC)CCCCCCC[C@@H](C(O)=O)O
Compound: [(6S,9aS)-6,9a-dimethyl-1,3,4,5,5a,7,8,9-octahydrobenzo[e][2]benzofuran-6-yl]methanol
SMILES: O1CC=2[C@@]3(C([C@](CCC3)(CO)C)CCC2C1)C
Compound: 7-ethenyl-1,4a,7-trimethyl-6-oxo-2,3,4,8,8a,9,10,10a-octahydrophenanthrene-1-carboxylic acid
SMILES: OC(=O)C1(C2C(C=3C(CC2)CC(C(=O)C3)(C)C=C)(CCC1)C)C
Compound: (9S,14S)-10,13-Dimethylspiro[2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
SMILES: O1C2(C3([C@](C4[C@](CC3)(C5(C(C=C4)=CC(=O)CC5)C)[H])(CC2)[H])C)CCC1=O
Compound: Monomethylphylodulcin
SMILES: O1[C@H](CC2=C(C1=O)C(O)=CC=C2)C3=CC(OC)=C(OC)C=C3
Compound: (9-hydroxy-5,8-dimethyl-1-methylidene-2,6-dioxo-4,8a,9,9a-tetrahydro-3aH-azuleno[6,7-b]furan-4-yl) 3-methylbut-2-enoate
SMILES: O1C2C(C(O)C3C(=C(C2OC(=O)C=C(C)C)C)C(=O)C=C3C)C(C1=O)=C
Compound: Dtxsid00904913
SMILES: O=C1CC2C(C(CCC2(C(=C1)C(O)=O)C)C)(CCC(CC(O)=O)C)C
Compound: Venlafaxine n-oxide
SMILES: OC1(C(C[N+]([O-])(C)C)C2=CC=C(OC)C=C2)CCCCC1
Compound: 5-[2-(furan-3-yl)ethyl]-8a-(hydroxymethyl)-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
SMILES: OCC12C(C(C(CC1)C)(CCC=3C=COC3)C)CCC=C2C(O)=O
Compound: 1-(4-Methoxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-methylbutan-2-ol
SMILES: OC(CC1N(CCC=2C1=C(OC)C=3OCOC3C2)C)C(C)C
Compound: (2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-phenoxyoxane-3,4,5-triol
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=CC=C2)CO[C@@H]3OC[C@@](O)([C@H]3O)CO
Compound: (-)-5-oxo-1,2-campholide
SMILES: CC1(C)[C@H]2CC(=O)O[C@]1(C)CC2=O
Compound: Tricycloalternarene 2b
SMILES: O1C2(C(C(=CC2)C(CC/C=C(/CO)\C)C)CC3=C1CCC(O)C3=O)C
Compound: Sterekunthal B
SMILES: O1[C@]2([C@@]3([C@@]([C@]([C@@]14C(=C3)C(=O)C=5C(C4=O)=CC=CC5)(C)C=O)(CC2)[H])[H])C
Compound: 5-[(Z)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
SMILES: OC(=O)C1(C2C(C(C(CC2)=C)CC/C(/C)=C\CO)(CCC1)C)C
Compound: 4-Hydroxy-3-[(2E,6E)-4-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic acid
SMILES: OC(C\C=C(\CCC=C(C)C)/C)/C(=C/CC=1C=C(C=CC1O)C(O)=O)/C
Compound: (2R,3R,6R,8R,9S,12S,13R,14R,15R,16R)-6,8,14,15-tetrahydroxy-2,6,13,16-tetramethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-4-en-11-one
SMILES: O1[C@]2([C@@]3(C([C@@]4(C(C2O)[C@](O)(C=C[C@H]4O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)C)C)C(O)[C@H](O)[C@@H]([C@@]3(C1=O)[H])C)C)[H]
Compound: (2R,3R,6R)-5-[(1E,3E)-Hepta-1,3-dienyl]-2,3-dihydroxy-6-(hydroxymethyl)cyclohexan-1-one
SMILES: O[C@@H]1CC([C@@H](C(=O)[C@@H]1O)CO)/C=C/C=C/CCC
Compound: 9,12,13-Trihydroxyoctadeca-10,15-dienoic acid
SMILES: OC(CCCCCCCC(O)=O)C=CC(O)C(O)CC=CCC
Compound: 4-(2-Methyl-6-oxopyran-3-yl)butanoic acid
SMILES: O1C(=C(CCCC(O)=O)C=CC1=O)C
Compound: 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: OC1C(C2C(C3C(C4(C(C5C(CC4)(CCC(C5O)(C)C)C(O)=O)=CC3)C)(CC2)C)(CC1O)C)(C)C
Compound: (3E,5E)-2-(4-Methoxy-4-oxobutyl)nona-3,5-dienoic acid
SMILES: OC(=O)C(CCCC(OC)=O)/C=C/C=C/CCC
Compound: licodione
SMILES: Oc1ccc(cc1)C(=O)CC(=O)c1ccc(O)cc1O
Compound: Ethyl vanillate
SMILES: O(C(=O)C1=CC(OC)=C(O)C=C1)CC
Compound: Parthenium
SMILES: O1C2C(CC=C(C(C2)C)CCC(=O)C)C(C1=O)=C
Compound: (3S,4S,5R)-Hexane-1,2,3,4,5,6-hexol
SMILES: O[C@H]([C@@H](O)[C@H](O)CO)C(O)CO
Compound: [19-acetyloxy-2-hydroxy-7-(2-hydroxypropan-2-yl)-4,12,17,18,20-pentamethyl-23-oxo-8,13,16-trioxahexacyclo[12.9.0.03,12.04,9.015,18.015,21]tricosa-1(14),21-dien-5-yl] acetate
SMILES: O1C23C(C(OC(=O)C)C(C2=CC(=O)C4=C3OC5(C(C6(C(OC(CC6OC(=O)C)C(O)(C)C)CC5)C)C4O)C)C)(C1C)C
Compound: Denatonium_TP222
SMILES: OC(=O)C[N+](CC1=CC=CC=C1)(CC)CC
Compound: 2,11-dimethoxy-9-(2-methylbut-3-en-2-yl)-14-propan-2-yl-2,13,16-triazatetracyclo[7.7.0.01,13.03,8]hexadeca-3,5,7,10-tetraene-12,15-dione
SMILES: O(N1C23N(C(C(=O)N2)C(C)C)C(=O)C(OC)=CC3(C(C)(C)C=C)C=4C1=CC=CC4)C
Compound: Amatain
SMILES: O1C23N4CC5(C1N6C7C8(C5OCC8)CC(=C9NC=%10C(C79CC6)=CC=CC%10)C(OC)=O)CC2CC%11%12C%13N(CCC3%13C%14=C4C(OC)=CC=C%14)CCC%12OCC%11
Compound: [3,4-dihydroxy-5-[2-methylidene-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]oxyoxan-2-yl]methyl 4-hydroxy-2-methylidenebutanoate
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OCCC(C(OC2C(O)C(O)C(OC2)COC(=O)C(CCO)=C)=O)=C)CO
Compound: 2-Cycloheptyl-5-[4-methoxy-3-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4,4-dimethylpyrazol-3-one
SMILES: O=C1N(N=C(C1(C)C)C2=CC(OCCCCOC3=CC=C(C=C3)C4=NNN=N4)=C(OC)C=C2)C5CCCCCC5
Compound: 2-(furan-3-yl)-7,8-dihydroxy-6a,7,10b-trimethyl-2,4a,5,6,8,9,10,10a-octahydro-1H-benzo[f]isochromen-4-one
SMILES: OC1(C2(C(C3(C(CC2)C(OC(C3)C=4C=COC4)=O)C)CCC1O)C)C
Compound: phosphocholine
SMILES: C[N+](C)(C)CCOP(O)(O)=O
Compound: Fumaritine N-oxide
SMILES: OC1C2([N+]([O-])(CCC=3C2=CC(O)=C(OC)C3)C)CC4=C1C=5OCOC5C=C4
Compound: 5-Cyclohexadecenone
SMILES: O=C1CCCCCCCCCCC=CCCC1
Compound: Methyl (15R,17S,18S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
SMILES: O(C(=O)C12[C@]3(N(C[C@@](C1)(C[C@@H]3CC)[H])CCC4=C2NC5=C4C=C(OC)C=C5)[H])C
Compound: Dexbudesonide
SMILES: O1[C@]2([C@@]3([C@]([C@]4([C@]([C@@H](O)C3)([C@@]5(C(CC4)=CC(=O)C=C5)C)[H])[H])(C[C@]2(O[C@H]1CCC)[H])[H])C)C(=O)CO
Compound: 9-Oxooctadeca-10,12-dienoic acid
SMILES: O=C(CCCCCCCC(O)=O)C=CC=CCCCCC
Compound: [3-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] octadeca-9,12-dienoate
SMILES: P(OCC(O)COC(=O)CCCCCCCC=CCC=CCCCCC)(OCCN)(O)=O
Compound: Cinnamamide, p-hydroxy-N-(p-hydroxyphenethyl)-
SMILES: OC1=CC=C(CCNC(=O)C=CC2=CC=C(O)C=C2)C=C1
Compound: 2-Hydroxy-4,5',8a'-trimethyl-1'-oxo-4-vinyloctahydro-1'H-spiro[cyclopentane-1,2'-naphthalene]-5'-carboxylic acid
SMILES: OC1C2(CCC3C(C2=O)(CCCC3(C)C(O)=O)C)CC(C1)(C)C=C
Compound: Ethyl (R)-4-((5R,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3,12-dioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate
SMILES: O[C@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC(OCC)=O)C)[H])(C(=O)C[C@@]2([C@@]4([C@](C1)(CC(=O)CC4)[H])C)[H])C)[H])[H]
Compound: 3-Furan-3-yl-3a,7-dimethyl-3a,4,5,6-tetrahydro-3H-isobenzofuran-1-one
SMILES: O1C(C2(CCCC(=C2C1=O)C)C)C=3C=COC3
Compound: (3R,5R,6S,9S,10R,13R,17R)-17-((R)-5-Ethoxy-5-oxopentan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,6-diyl diacetate
SMILES: O(C1[C@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CCC(OCC)=O)C)[H])(CC3)C)[H])(C1)[H])[H])(CCC(OC(=O)C)C2)C)[H])C(=O)C
Compound: Swertiamaroside
SMILES: O(C1OC=C2C(O)(C1C=C)CCOC2=O)C3OC(C(O)C(O)C3O)CO
Compound: 2-((4R)-4-((3R,5S,7S,9S,10S,13R,14S,17R)-3,7-Dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2,2-dimethylpentanamido)ethane-1-sulfonic acid
SMILES: S(O)(=O)(=O)C(CNC(=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)C
Compound: Methyl 3,6-dioxo-5beta-cholan-24-oate
SMILES: O=C1[C@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CCC(OC)=O)C)[H])(CC3)C)[H])(C1)[H])[H])(CCC(=O)C2)C)[H]
Compound: 3-(5,6-Dihydroxyheptyl)-4-methyl-2H-furan-5-one
SMILES: OC(CCCCC=1COC(=O)C1C)C(O)C
Compound: Methyl (4R,E)-4-((3R,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pent-2-enoate
SMILES: O[C@@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@H](C)/C=C/C(OC)=O)[H])(CC[C@@]2([C@@]4([C@](C1)(C[C@H](O)CC4)[H])C)[H])C)[H])[H]
Compound: 2-[2-[(3E,5E)-7-hydroxy-3,5-dimethyl-2-oxoocta-3,5-dienyl]-6-oxooxan-4-yl]acetamide
SMILES: O1C(CC(CC1=O)CC(=O)N)CC(=O)/C(=C/C(=C/C(O)C)/C)/C
Compound: 3alpha,12beta-Dihydroxy-5alpha-cholan-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](CCC(O)=O)C)[H])[H])C
Compound: [(1R,3R)-1-[(2S)-3,3-dimethyloxiran-2-yl]-3-[(1S,3R,6S,11R,12S,13R,15R,16R)-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]butyl] acetate
SMILES: O([C@@H]1C(C2[C@@]3([C@@]4(C3)[C@]([C@]5([C@](CC4)([C@](C(=O)[C@@H]5O)([C@@H](C[C@@H](OC(=O)C)[C@@]6(OC6(C)C)[H])C)[H])C)C)(CC2)[H])CC1)(C)C)[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O
Compound: (2R,4R)-2-Hydroxy-4-((3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid
SMILES: O[C@H]1C[C@@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](C[C@@H](O)C(O)=O)C)[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C)[H]
Compound: 3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylic acid
SMILES: [H][C@@]1(CC[C@@]2([H])C3=CC[C@]4([H])[C@](C)(CC[C@H](O)[C@@]4(C)C(O)=O)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C
Compound: Methyl 3-(acetyloxymethyl)-5-(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)pent-2-enoate
SMILES: O(CC(CCC1C2(C(C(CCC2)(C)C)CCC1=C)C)=CC(OC)=O)C(=O)C
Compound: 7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
SMILES: OC(=O)C1(C2C(C=3C(CC2)CC(CC3)(C)C=C)(CCC1)C)C
Compound: 3,5a,9-Trimethyl-3a,5,5a,9b-tetrahydronaphtho[1,2-b]furan-2,8(3H,4H)-dione
SMILES: O1C2C(CCC3(C2=C(C(=O)C=C3)C)C)C(C1=O)C
Compound: 1-[3-Hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]pyrimidine-2,4-dione
SMILES: O1C(C(OC)C(O)C1N2C(=O)NC(=O)C=C2)CO
Compound: Pyrimido[1,2-a]purin-10(1H)-one
SMILES: O=C1N2C(=NC=3N=CNC13)N=CC=C2
Compound: (3S,4R,5R,10R,13R,14R,17R)-4-(Hydroxymethyl)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
SMILES: O[C@@H]1[C@]([C@]2([C@@](C3C([C@]4([C@@]([C@](CC4)([C@@H](CCCC(C)C)C)[H])(CC3)C)[H])=CC2)(CC1)C)[H])(CO)C
Compound: 3-(4-(1-(4-(2,3-Epoxypropoxy)phenyl)-1-methylethyl)phenoxy)propane-1,2-diol
SMILES: O1C(C1)COC2=CC=C(C(C3=CC=C(OCC(O)CO)C=C3)(C)C)C=C2
Compound: 2-[[(4R)-4-[(3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-Trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
SMILES: S(O)(=O)(=O)CCNC(=O)CC[C@H]([C@@]1([C@@]2([C@](C3[C@@]([C@@]4([C@](CC3O)(C[C@H](O)CC4)[H])C)(C[C@@H]2O)[H])(CC1)[H])C)[H])C
Compound: (1R,13S,14E,19S,21S)-10-[(1R,12S,13R,14E,17R,19S,21S)-14-Ethylidene-9-oxo-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-17-yl]-14-(2-hydroxyethylidene)-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,11-tetraen-9-one
SMILES: O=C1N2[C@@]3([C@@]4([C@]5(N(CC4)C\C(\[C@@](C3=CC1[C@@]6(N7[C@@]8([C@@]9([C@]%10(N(C=%11C9=CC=CC%11)C(=O)C=C[C@]%10([C@@](C8)(/C(/C7)=C\C)[H])[H])[H])C6)[H])[H])(C5)[H])=C\CO)[H])C=%12C2=CC=CC%12)[H]
Compound: 3alpha,7alpha,12alpha,26,27-Pentahydroxy-5beta-cholestane 26-sulfate
SMILES: S(OCC(CCCC(C1C2(C(C3C(C4(C(CC3O)C[C@H](O)CC4)C)C[C@@H]2O)CC1)C)C)CO)(O)(=O)=O
Compound: (2Z,4E,6S,7S,8R,9R,10R)-10-[(1S,3S,4R,5S)-1,4-Dimethyl-2,8-dioxabicyclo[3.2.1]octan-3-yl]-7,9-dihydroxy-2,6,8-trimethylundeca-2,4-dienamide
SMILES: O1[C@]([C@@H]([C@]2(O[C@@]1(CC2)C)[H])C)([C@@H]([C@H](O)[C@@H]([C@@H](O)[C@@H](C)/C=C/C=C(/C)\C(=O)N)C)C)[H]
Compound: [6-[3,4-Dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
SMILES: O1C(OC2OC(C(O)C(O)C2O)COC(=O)C=CC3=CC(OC)=C(O)C(OC)=C3)(C(O)C(O)C1CO)CO
Compound: [(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] N-sulfooxybut-3-enimidothioate
SMILES: S([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)C(=NOS(O)(=O)=O)CC=C
Compound: [8,10-Diacetyloxy-1-(furan-3-yl)-4b,7,7,10a,12a-pentamethyl-3-oxo-1,5,6,6a,8,9,10,10b,11,12-decahydronaphtho[2,1-f]isochromen-5-yl] acetate
SMILES: O(C1C2(C(C3(C(C(C(OC(=O)C)CC3OC(=O)C)(C)C)C1)C)CCC4(C2=CC(OC4C=5C=COC5)=O)C)C)C(=O)C
Compound: N-[1-(4-Methoxy-6-oxopyran-2-yl)-2-methylpropyl]acetamide
SMILES: O1C(C(NC(=O)C)C(C)C)=CC(OC)=CC1=O
Compound: 1-[(4As,5R,7S,8aR)-5-[[(1S,5S,9S,11R,13S,17R)-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.02,7.013,17]heptadec-6-en-5-yl]methyl]-7-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethanone
SMILES: O=C(N1[C@]2([C@]([C@@H](C[C@H]3N=C4C([C@@]5(C[C@@]6([C@@](C[C@H](C[C@@]6(N(C5)C)[H])C)(C4)[H])[H])[H])CC3)C[C@@H](C2)C)(CCC1)[H])[H])C
Compound: 2-[(3S,3Ar,5R,7aS)-3a-acetyl-3-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-5-yl]prop-2-enoic acid
SMILES: O[C@@H]1[C@@]2([C@](CC1)(CC[C@H](C2)C(C(O)=O)=C)C)C(=O)C
Compound: 15,16-Dihydrobiliverdin ixa
SMILES: O=C1N[C@H](CC=2NC(=C(C2C)CCC(O)=O)/C=C/3\N/C(/C(=C3CCC(O)=O)C)=C\C4=NC(=O)C(=C4C=C)C)C(=C1C=C)C
Compound: 11-(hydroxymethyl)-2,11-dimethyl-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylic acid
SMILES: O=C1C(C23C(C(C(C2)(CO)C)CCC3C(O)=O)C1)C
Compound: 3-(2,3-dihydroxyphenyl)propanoic acid
SMILES: OC(=O)CCc1cccc(O)c1O
Compound: 13,14-dihydroxy-15-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-(2-methylpropyl)-5,9-dioxo-3-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]-2,6,10,16-tetraoxabicyclo[10.3.1]hexadecane-7-carboxylic acid
SMILES: O1C2OC(CC(C)C)(CC(OC(CC(OCC1C(O)C(O)C2OC(=O)/C=C/C3=CC=C(O)C=C3)=O)C(O)=O)=O)C(OCC4=CC=C(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)C=C4)=O
Compound: (8S,9S,13R,14S,16S)-3-Methoxy-13,16-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
SMILES: O(C1=CC2=C([C@@]3([C@]([C@]4([C@@](C[C@H](C4)C)(CC3)C)[H])(CC2)[H])[H])C=C1)C
Compound: Cnidioside A
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(CCC(O)=O)C=C3C(OC=C3)=C2)CO
Compound: [(3As,4R,10aS)-2,6-diamino-10,10-dihydroxy-5-oxido-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-5-ium-4-yl]methyl carbamate
SMILES: OC1(O)[C@]23N(CC1)C(=[N+]([O-])[C@H]([C@@]3(N=C(N2)N)[H])COC(=O)N)N
Compound: 13-Hydroxy-7,14-labdadien-6-one
SMILES: O=C1[C@@]2([C@@]([C@@H](CC[C@](O)(C)C=C)C(=C1)C)(CCCC2(C)C)C)[H]
Compound: (1E,3Z)-1-(3,4-Dihydroxyphenyl)-3-hydroxydeca-1,3-dien-5-one
SMILES: O=C(CCCCC)/C=C(\O)/C=C/C1=CC(O)=C(O)C=C1
Compound: 2-[(1E,3E)-hexa-1,3-dienyl]-5-(3-hydroxy-2-methoxypropyl)-2-methylfuran-3-one
SMILES: O1C(C(=O)C=C1CC(OC)CO)(C)/C=C/C=C/CC
Compound: (10E,12Z)-Hexadeca-10,12-dienal
SMILES: O=CCCCCCCCC/C=C/C=C\CCC
Compound: 7-Ethylidene-1'-methoxy-5-methylspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-2'-one
SMILES: O1C2C3(CC4N(CC(C(C4C1)C2)=CC)C)C=5C(N(OC)C3=O)=CC=CC5
Compound: 2-Methoxy-4-allylidene-2,5-cyclohexadiene-1-one
SMILES: O(C1=C/C(/C=CC1=O)=C/C=C)C
Compound: [(2R)-1,1,2,3,3-Pentadeuterio-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] heptadecanoate
SMILES: P(OC([C@](OC(=O)CCCCCCC/C=C\CCCCCC)(C(OC(=O)CCCCCCCCCCCCCCCC)([2H])[2H])[2H])([2H])[2H])(OCC(O)CO)(O)=O
Compound: Paspaline
SMILES: O1[C@@]2([C@]([C@]3([C@@]([C@@]4([C@@](CC3)(CC5=C4NC=6C5=CC=CC6)[H])C)(CC2)C)[H])(CC[C@]1(C(O)(C)C)[H])C)[H]
Compound: (1S,2R,5S,7S,8R,9R,11S,12S,15S)-7-(2-Hydroxypropan-2-yl)-1,2-dimethyl-19,20-bis(3-methylbut-2-enyl)-6,10-dioxa-24-azaheptacyclo[13.10.0.02,12.05,11.09,11.017,25.018,23]pentacosa-17(25),18(23),19,21-tetraene-8,12-diol
SMILES: O1[C@]23[C@@]4(O)[C@@]([C@@]5([C@@](CC4)(CC6=C5NC7=C6C(=C(C=C7)CC=C(C)C)CC=C(C)C)[H])C)(CC[C@@]3(O[C@@]([C@@H](O)[C@@]12[H])(C(O)(C)C)[H])[H])C
Compound: 4-[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
SMILES: O1CC2C(C(C=3C(C2)=C(OC4OC(C(O)C(O)C4O)CO)C=5OCOC5C3)C6=CC(OC)=C(OC)C(OC)=C6)C1=O
Compound: 3-Deoxo-4b-deoxypaxilline
SMILES: O1[C@@]2(C([C@]3([C@@]([C@@]4([C@@](CC3)(CC5=C4NC=6C5=CC=CC6)[H])C)(CC2)C)[H])=CC[C@]1(C(O)(C)C)[H])[H]
Compound: [(1S,5Z,9R,10R)-6-(hydroxymethyl)-10-methyl-2-methylidene-7-oxo-10-bicyclo[7.2.0]undec-5-enyl]methyl acetate
SMILES: O(C[C@]1([C@]2([C@](C1)(C(CCC=C(C(=O)C2)CO)=C)[H])[H])C)C(=O)C
Compound: Paspaline B
SMILES: O1[C@@]2([C@]([C@]3([C@@]([C@@]4([C@@](CC3)(CC5=C4NC=6C5=CC=CC6)[H])C)(CC2)C)[H])(CC[C@]1(C(O)(C)C)[H])C=O)[H]
Compound: 6,7-Dimethoxy-1-methyl-3,4-dihydroisoquinoline
SMILES: O(C=1C=C2CCN=C(C2=CC1OC)C)C
Compound: N-Methyl-DL-aspartic acid
SMILES: OC(=O)C(NC)CC(O)=O
Compound: [(1R,2S,4R,6R,9R,10S,11R,12S,14R,15R,18R)-14-Acetyloxy-6-(furan-3-yl)-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] (E)-2-methylbut-2-enoate
SMILES: O1[C@@]2([C@@]3([C@@]([C@@H]([C@]4([C@@]2(O[C@]5(C4=C([C@@H](C5)C=6C=COC6)C)[H])[H])C)CC(OC)=O)([C@@H](OC(=O)/C(/C)=C/C)C[C@@H](OC(=O)C)[C@]3(C1)C)C)[H])[H]
Compound: biuret
SMILES: NC(=O)NC(N)=O
Compound: 4-(Prop-2-en-1-yl)decahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one
SMILES: O=C1N2[C@@]([C@@]3(C[C@]([C@@H](NC3)CC=C)(C2)[H])[H])(CCC1)[H]
Compound: (3S,8E)-5,9,14-Trimethyl-4,12-dioxatricyclo[9.3.0.03,5]tetradeca-1(11),8,13-trien-2-one
SMILES: O1C2([C@]1(C(=O)C3=C(OC=C3C)CC(=CCC2)C)[H])C
Compound: Paspalicine
SMILES: O1[C@]23OC([C@@]1(C(=O)C=C3[C@]4([C@@]([C@@]5([C@@](CC4)(CC6=C5NC=7C6=CC=CC7)[H])C)(CC2)C)[H])[H])(C)C
Compound: 2-[(1S)-2,2,3-Trimethyl-4-oxocyclopentyl]acetic acid
SMILES: O=C1C(C([C@@H](C1)CC(O)=O)(C)C)C
Compound: (3S)-3-Azaniumyl-3-(4-hydroxyphenyl)propanoate
SMILES: OC1=CC=C([C@@H]([NH3+])CC([O-])=O)C=C1
Compound: (1R,2S,4R,8S,9S,12R)-2-Formyl-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-4-carboxylic acid
SMILES: O=C[C@@H]1[C@]23[C@]([C@]4(C1[C@](CCC4)(C)C(O)=O)C)(CC[C@](C2)(C(C3)=C)[H])[H]
Compound: 19-Chloroproansamitocin
SMILES: ClC1=C2NC(=O)C[C@H](O)C(=C[C@@H]([C@@H](O)CC(=O)[C@H](OC)C=CC=C(CC(=C2)C=C1O)C)C)C
Compound: (3S,5S,8S,9S,10R,13R,17R)-17-[(2R,5R)-5,6-Dimethylheptan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
SMILES: O=C1[C@@]2([C@@]([C@@]3([C@](C4[C@@]([C@](CC4)([C@@H](CC[C@H](C(C)C)C)C)[H])(CC3)C)(C1)[H])[H])(CC[C@H](O)C2)C)[H]
Compound: (1S)-6-Hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILES: OC1[C@@]2(C(C(C1)CC2=O)(C)C)C
Compound: (5S,8R,9S,10S,13S,17R)-17-[(2S,3S,5R)-3-Hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
SMILES: O[C@H]([C@H]([C@@]1([C@@]2(C([C@]3([C@@]([C@@]4([C@@](CC3)(CC(=O)CC4)[H])C)(CC2)[H])[H])CC1)C)[H])C)C[C@H](C(C)C)C
Compound: (4E)-6-Carboxy-4-[2-[2-(3,4-dihydroxyphenyl)ethylazaniumylidene]ethylidene]-2,3-dihydro-1H-pyridine-2-carboxylate
SMILES: [O-]C(=O)C1NC(=C\C(\C1)=C\C=[NH+]\CCC2=CC(O)=C(O)C=C2)C(O)=O
Compound: Combretastatin A4
SMILES: O(C1=C(OC)C=C(C=C1OC)/C=C\C2=CC(O)=C(OC)C=C2)C
Compound: 2-[[(4R)-4-[(3R,5R,9S,10S,12S,13R,14S,17R)-3,12-Dihydroxy-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]ethanesulfonic acid
SMILES: S(O)(=O)(=O)CCNC(=O)CC[C@H]([C@@]1([C@@]2([C@](C3[C@@]([C@@]4([C@](CC3)(C[C@H](O)CC4)[H])C)(C[C@@H]2O)[H])(CC1)[H])C)[H])C
Compound: 3-Hydroxy-7,8-dimethoxy-6-isopropoxy-2-naphthoate
SMILES: O(C=1C(OC)=C(OC)C=2C(C1)=CC(O)=C(C2)C(O)=O)C(C)C
Compound: Onchidal
SMILES: O=C\C(=C\CC1C(CCCC1=C)(C)C)\C=C\OC(=O)C
Compound: Methanol, (methyl-ONN-azoxy)-
SMILES: OCN=[N+]([O-])C
Compound: N-Acetyl-L-Fucosamine
SMILES: O1[C@H]([C@@H](O)[C@@H](O)[C@H](NC(=O)C)C1O)C
Compound: 2-(3-(1-(((4E,10E)-2,9-Dioxo-12-isopropyl-1,8-diazacyclododecane-4,10-diene-3-yl)carbamoyl)-2-methylpropyl)ureido)-3-methylbutyric acid
SMILES: O=C(NC1C(=O)NC(C(C)C)C=CC(=O)NCCC=C1)C(NC(=O)NC(C(C)C)C(O)=O)C(C)C
Compound: N-Acetyl-L-Rhamnosamine
SMILES: O1[C@H]([C@H](O)[C@@H](O)[C@@H](NC(=O)C)C1O)C
Compound: (2S)-2-Amino-5-[[(1S,2R)-1-carboxy-2-hydroxybut-3-ynyl]amino]-5-oxopentanoic acid
SMILES: O[C@@H]([C@H](NC(=O)CC[C@H](N)C(O)=O)C(O)=O)C#C
Compound: N-Acetyl-6-deoxy-L-altrosamine
SMILES: O1[C@H]([C@H](O)[C@H](O)[C@@H](NC(=O)C)C1O)C
Compound: Trimethyl[2-[[2-[(hexadecanoyloxy)methyl]-2-[(Z)-9-octadecenoyloxy]ethoxy](oxylato)phosphinyloxy]ethyl]aminium
SMILES: P(OCC[N+](C)(C)C)(OCC(OC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)(O)=O
Compound: N-Acetyl-6-deoxy-D-talosamine
SMILES: O1[C@@H]([C@H](O)[C@H](O)[C@H](NC(=O)C)C1O)C
Compound: Mycorradicin
SMILES: OC(=O)\C=C\C(=C\C=C\C=C(/C)\C=C\C(O)=O)\C
Compound: Lolicine A
SMILES: O1[C@@]2([C@]([C@]3([C@@]([C@@]4([C@@](CC3)(CC5=C4NC6=C5C=7C[C@@]8([C@](C(OC8(C)C)(C)C)(C(=O)C7C=C6)[H])[H])[H])C)(CC2)C)[H])([C@H](O)C[C@]1(C(O)(C)C)[H])C)[H]
Compound: 21,22-Diprenylpaxilline
SMILES: O[C@]12[C@@]([C@@]3([C@@](CC1)(CC4=C3NC5=C4C=C(C(=C5)CC=C(C)C)CC=C(C)C)[H])C)(CC[C@@]6(O[C@@](C(=O)C=C26)(C(O)(C)C)[H])[H])C
Compound: (2E,5R,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,32R,34E)-2,8,12,16,21,25,29,35-Octamethyl-5,32-bis(prop-1-en-2-yl)hexatriaconta-2,8,10,12,14,16,18,20,22,24,26,28,34-tridecaene-1,36-diol
SMILES: OC\C(=C\C[C@@H](CC\C(\C)=C\C=C\C(\C)=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C\C=C(\CC[C@H](C/C=C(/CO)\C)C(C)=C)/C)/C)/C)\C)C(C)=C)\C
Compound: (3R)-3-Amino-3-(5-hydroxy-2-pyridinyl)propanoic acid
SMILES: OC(=O)C[C@@H](N)C1=NC=C(O)C=C1
Compound: (3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
SMILES: O([C@@H]1[C@H]([C@H](OC2OC(C(O)C(OC)(C2)C)C)[C@H](C(O[C@@H]([C@@](O)([C@H](O)[C@H](\C(=N\OCOCCOC)\[C@@H](C[C@]1(O)C)C)C)C)CC)=O)C)C)C3OC(CC(N(C)C)C3O)C
Compound: 3-[(3R,21S,22S)-16-Ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoic acid
SMILES: O=C1[C@@H](C2=C3NC([C@H]([C@@H]3CCC(O)=O)C)=CC=4NC(=C(C4C)C=C)C=C5NC(=CC=6NC2=C1C6C)C(=C5C)CC)C(OC)=O
Compound: (2S)-3-(3-Carbamoyloxiranylcarbonylamino)-2-aminopropanoic acid
SMILES: O1C(C1C(=O)N)C(=O)NC[C@H](N)C(O)=O
Compound: (2S)-2-Amino-5-[[(2S)-2-aminobutanoyl]-(carboxymethyl)amino]-5-oxopentanoic acid
SMILES: O=C(N(C(=O)[C@@H](N)CC)CC(O)=O)CC[C@H](N)C(O)=O
Compound: 3H-Isoindol-1-yl (3S,4S,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-carboxylate
SMILES: O1[C@@](O)([C@@H](O)[C@H](O)C1C(OC2=NCC=3C2=CC=CC3)=O)CO
Compound: (S)-1-((S)-2-Amino-4-methylpentanoyl)pyrrolidine-2-carboxylic acid hydrochloride
SMILES: Cl.O=C(N1[C@@H](CCC1)C(O)=O)[C@@H](N)CC(C)C
Compound: 3-Hydroperoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
SMILES: O(O)C1CC2C(C3C(C4C(CC3)(CCC4)C)CC2)(CC1)C
Compound: Leucomalachite green
SMILES: N(C1=CC=C(C(C2=CC=C(N(C)C)C=C2)C3=CC=CC=C3)C=C1)(C)C
Compound: L-Histidinol dihydrochloride
SMILES: Cl.Cl.OC[C@@H](N)CC=1NC=NC1
Compound: 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one
SMILES: O1C(N2C=3NC(=NC(=O)C3N=C2)N)C(O)C(O)C1CO
Compound: (1R,2S,3S,4S,6R,10S,11S,13S,14S)-3,7,10-Trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.02,6.07,13.010,14]pentadecane-4,6,9,14-tetrol
SMILES: O1[C@]2([C@@]3(O)[C@]4(C1(O)CC([C@@]3(C[C@H]4C(C)C)[H])([C@]5(O)[C@]2([C@@H]([C@@H](O)C5)C)[H])C)C)[H]
Compound: N(6')-acetylkanamycin B
SMILES: CC(=O)NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O
Compound: 5,6-trans-Vitamin D2
SMILES: O[C@@H]1C/C(=C\C=C/2\[C@]3([C@@]([C@](CC3)([C@H](C)/C=C/[C@@H](C(C)C)C)[H])(CCC2)C)[H])/C(CC1)=C
Compound: (5-Amino-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate
SMILES: P(OCC1OC(O)C(N)C(O)C1O)(O)(O)=O
Compound: 2-Oxo-4-phenylbutyric acid
SMILES: O=C(CCC1=CC=CC=C1)C(O)=O
Compound: Calcifediol monohydrate
SMILES: OC(CCC[C@H]([C@@]1([C@@]2([C@@](CC1)(/C(/CCC2)=C/C=C\3/C[C@@H](O)CCC3=C)[H])C)[H])C)(C)C.O
Compound: (2S)-2-Amino-3-[[3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
SMILES: P(OCC(OC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: Butyl pyridine-2-carboxylate
SMILES: O(CCCC)C(=O)C=1N=CC=CC1
Compound: Fmoc-lys(ME)2-OH hcl
SMILES: Cl.O(CC1C=2C(C=3C1=CC=CC3)=CC=CC2)C(=O)N[C@@H](CCCCN(C)C)C(O)=O
Compound: Adenosine 5'-monophosphate monohydrate
SMILES: P(OC[C@H]1O[C@@H](N2C3=NC=NC(N)=C3N=C2)[C@H](O)[C@@H]1O)(O)(O)=O.O
Compound: L-Tyrosine, N-glycyl-
SMILES: OC(=O)C(NC(=O)CN)CC1=CC=C(O)C=C1
Compound: 3-methylisoquinoline
SMILES: CC1=CC2=CC=CC=C2C=N1
Compound: 2-Methylcinnamic Acid
SMILES: OC(=O)\C=C\C=1C(=CC=CC1)C
Compound: 3-Oxo-2(R)-(2Z)2-penten-1(R)-yl-cyclopentaneacetic acid
SMILES: O=C1CC(C(C1)CC(O)=O)C/C=C\C
Compound: D-(+)-Galactosamine hydrochloride
SMILES: Cl.O1[C@@H]([C@H](O)[C@H](O)[C@@H](N)C1O)CO
Compound: Ethanesulfonic acid, 2-(cyclohexylamino)-, monosodium salt
SMILES: S([O-])(=O)(=O)CCNC1CCCCC1.[Na+]
Compound: N-Decanoyl-DL-homoserine lactone
SMILES: O1CCC(NC(=O)CCCCCCCCC)C1=O
Compound: 2-Amino-5-methoxybenzoic acid
SMILES: O(C1=CC(=C(N)C=C1)C(O)=O)C
Compound: 7-Aminoheptanoic acid
SMILES: OC(=O)CCCCCCN
Compound: 2-Amino-5-hydroxybenzoic acid
SMILES: OC1=CC(=C(N)C=C1)C(O)=O
Compound: 6-Methyl-2-oxo-1H-pyridine-3-carboxylate
SMILES: O=C1NC(=CC=C1C([O-])=O)C
Compound: 1,N6-Ethenodeoxyadenosine
SMILES: O1C(N2C=3N=CN4C(=NC=C4)C3N=C2)C[C@H](O)[C@H]1CO
Compound: all-trans-nonaprenyl 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\COP(O)(=O)OP(O)(O)=O
Compound: 2-Amino-5-((1-((carboxymethyl)amino)-3-(hexylthio)-1-oxopropan-2-yl)amino)-5-oxopentanoic acid
SMILES: S(CCCCCC)CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O
Compound: 3-(4-Hydroxyphenyl)chroman-7-ol
SMILES: O1CC(CC2=C1C=C(O)C=C2)C3=CC=C(O)C=C3
Compound: Homoserine, O-succinyl-
SMILES: O(CCC(N)C(O)=O)C(=O)CCC(O)=O
Compound: Sodium terramycin
SMILES: [Na+].[Na+].O[C@@H]1[C@@]2([C@](O)(C(=O)C=3[C@]1([C@](O)(C4=C(C3[O-])C([O-])=CC=C4)C)[H])C(O)=C(C(=O)[C@H]2N(C)C)C(=O)N)[H].O.O
Compound: (3R,4S,5R,6R)-2-[[(2R,3S,4S,5R)-6-[(2S,3S,4S,5R)-3,4-Dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: O([C@@]1(O[C@@H]([C@@H](O)[C@@H]1O)CO)CO)C2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)COC3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO
Compound: Cytosine arabinoside monophosphate
SMILES: P(OCC1OC(N2C=CC(=NC2=O)N)C(O)C1O)(O)(O)=O
Compound: N-(3,12-Dihydroxycholan-24-yl)glycine
SMILES: O[C@@H]1[C@]2(C(C3C([C@]4([C@](CC3)(C[C@H](O)CC4)[H])C)C1)CCC2C(CCCNCC(O)=O)C)C
Compound: (3S)-3-Azaniumyl-4-[[(1S)-1-carboxylato-2-phenylethyl]amino]-4-oxobutanoate
SMILES: O=C(N[C@@H](CC1=CC=CC=C1)C([O-])=O)[C@@H]([NH3+])CC([O-])=O
Compound: 2-Amino-6-(2-hydroxypropanoyl)-4a,7,8,8a-tetrahydro-3H-pteridin-4-one
SMILES: O=C1NC(=NC2NCC(=NC21)C(=O)C(O)C)N
Compound: n-Dimethylarginine
SMILES: OC(=O)C(N)CCC/N=C(/N(C)C)\N
Compound: (R,R,R)-alpha-tocopherol
SMILES: CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1
Compound: 6-Acetamido-2-aminohexanoic acid
SMILES: OC(=O)C(N)CCCCNC(=O)C
Compound: Ipronidazole
SMILES: [O-][N+](=O)C=1N(C(=NC1)C(C)C)C
Compound: [(17R)-11-Hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] pentanoate
SMILES: O([C@]1(C2(C(C3C(C4(C(CC3)=CC(=O)CC4)C)C(O)C2)CC1)C)C(=O)CO)C(=O)CCCC
Compound: 6,6-Dimethylbicyclo[3.1.1]heptan-2-one
SMILES: O=C1C2C(C(C2)CC1)(C)C
Compound: 1-(4-Hydroxyphenyl)-2-aminoethanol hydrochloride
SMILES: [Cl-].OC(C[NH3+])C1=CC=C(O)C=C1
Compound: (8R,10R,13S,17R)-17-Hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILES: O[C@]1([C@@]2(C([C@]3(C([C@@]4(C(CC3)=CC(=O)CC4)C)CC2)[H])CC1)C)C(=O)CO
Compound: 4'-Methyl-alpha-pyrrolidinopropiophenone
SMILES: O=C(C(N1CCCC1)C)C2=CC=C(C=C2)C
Compound: (2S)-2-Amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid
SMILES: S(CC1OC(N2C3=NC=NC(N)=C3N=C2)C(O)C1O)CCC(N)C(O)=O
Compound: Myriocin-12-en
SMILES: O[C@H]([C@@](N)(CO)C(O)=O)[C@H](O)C/C=C/CCCC/C=C/C(=O)CCCCCC
Compound: N,N-Dimethyl-3-phenyl-3-pyridin-2-ylpropan-1-amine oxide
SMILES: [O-][N+](CCC(C1=CC=CC=C1)C=2N=CC=CC2)(C)C
Compound: (R)-canadine
SMILES: [H][C@]12Cc3ccc(OC)c(OC)c3CN1CCc1cc3OCOc3cc21
Compound: Alkergot
SMILES: O1C2(O)N(C(C(CC)(C)C)C(=O)N3C2CCC3)C(=O)C1(NC(=O)C4CC5C(N(C4)C)CC=6C7=C5C=CC=C7NC6)C(C)C
Compound: (1,2,9,10-Tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-3-yl)methanol
SMILES: O(C=1C2=C3C(N(CCC3=C(C1OC)CO)C)CC=4C2=CC(OC)=C(OC)C4)C
Compound: 4-Methoxy-1H-indole-3-carbaldehyde
SMILES: O(C=1C2=C(NC=C2C=O)C=CC1)C
Compound: 2-[(Tert-butoxycarbonyl)amino]-3-(1H-imidazol-4-yl)propanoic acid
SMILES: O(C(C)(C)C)C(=O)NC(CC=1NC=NC1)C(O)=O
Compound: 8-Oxoerythraline_epoxide
SMILES: O1C2C1C(OC)CC34N(CCC=5C3=CC=6OCOC6C5)C(=O)C=C42
Compound: Thermopsoside, crotonoyl
SMILES: O1C(C(O)C(O)C(O)C1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC(OC)=C(O)C=C4)COC(=O)/C=C/C
Compound: [(3S,5S,9S,14S)-17-Acetyloxy-10,13-dimethyl-2,16-bis(1-methylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;bromide
SMILES: [Br-].O(C1C2([C@](C3[C@@](C4([C@@](CC3)(C[C@H](OC(=O)C)C([N+]5(CCCCC5)C)C4)[H])C)(CC2)[H])(CC1[N+]6(CCCCC6)C)[H])C)C(=O)C
Compound: 3,7-Dihydroxy-3',4',5'-trimethoxyflavone
SMILES: O1C(C2=CC(OC)=C(OC)C(OC)=C2)=C(O)C(=O)C3=C1C=C(O)C=C3
Compound: Palythazine
SMILES: O1C(CC2=NC3=C(N=C2C1)CC(OC3)CO)CO
Compound: Tbuo-val-hexanoate (tert-butyl hexanoylvalinate)
SMILES: O(C(C)(C)C)C(=O)C(NC(=O)CCCCC)C(C)C
Compound: beta-maltose
SMILES: OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: (1S)-(-)-Camphanic acid
SMILES: O1C2(C(C(CC2)(C1=O)C)(C)C)C(O)=O
Compound: (1R,4S,5S,8S,9S,12S,13R)-1,5,9-Trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
SMILES: O1O[C@]2(O[C@]3(OC(=O)[C@H]([C@]4([C@@]13[C@]([C@H](CC4)C)(CC2)[H])[H])C)[H])C
Compound: 10-Norparvulenone
SMILES: OC1CCC(=O)C=2C1=CC(OC)=C(C2O)CO
Compound: 1-(4-Methoxyphenyl)propane-1,2-diol
SMILES: OC(C(O)C)C1=CC=C(OC)C=C1
Compound: Danofloxacin mesylate
SMILES: S(O)(=O)(=O)C.FC1=C(N2[C@]3(C[C@](N(C3)C)(C2)[H])[H])C=C4N(C5CC5)C=C(C(=O)C4=C1)C(O)=O
Compound: 2-Butenoic acid, 2-methyl-, 2-carboxy-2-butenyl ester, (Z,Z)-
SMILES: O(C/C(=C/C)/C(O)=O)C(=O)/C(/C)=C\C
Compound: 5-[2-(6-Hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)-2-oxoethyl]-4-methoxy-6,6-dimethyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-6-ium
SMILES: O(C1=C2C([N+](CCC2=CC=3OCOC13)(C)C)CC(=O)C4=C(OC)C5=C(OC=C5)C(OC)=C4O)C
Compound: 5-(6-Methyl-6-hydroxyheptyl)furan-2(5H)-one
SMILES: OC(CCCCCC1OC(=O)C=C1)(C)C
Compound: Methyl (1R,4S,12S,13S,16R,18S)-18-hydroxy-17-oxo-5,14-diazaheptacyclo[12.5.3.01,13.04,12.04,18.06,11.012,16]docosa-6,8,10-triene-5-carboxylate
SMILES: O[C@@]12[C@@]34N(C=5C([C@@]36[C@]7(N(C[C@@]6(C1=O)[H])CCC[C@]7(C2)CC4)[H])=CC=CC5)C(OC)=O
Compound: (S)-(+)-2,3-Dihydro-1H-pyrrolo[2,1-c][1,4]benzodiazepine-5,11(10H,11aH)-dione
SMILES: O=C1NC=2C(C(=O)N3[C@]1(CCC3)[H])=CC=CC2
Compound: alpha-D-glucose 1,6-bisphosphate
SMILES: O[C@H]1[C@H](O)[C@@H](COP(O)(O)=O)O[C@H](OP(O)(O)=O)[C@@H]1O
Compound: (5R)-5-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-one
SMILES: O[C@H](CCCCC)CC(=O)CCC1=CC(OC)=C(O)C=C1
Compound: (7R,8S,9R,10As)-9-hydroxy-7,8-dimethyl-7-[2-(5-oxooxolan-3-yl)ethyl]-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one
SMILES: O1C[C@]23C([C@]([C@@H]([C@H](O)C2)C)(CCC4CC(OC4)=O)C)CCC=C3C1=O
Compound: [5-Hydroxy-3-(hydroxymethyl)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] 3-methylbutanoate
SMILES: O(C1C(C(C)C)C(O)C=C(C1=O)CO)C(=O)CC(C)C
Compound: 3a,8-Dihydroxy-3,5a,9-trimethyl-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one
SMILES: O1C2C(O)(CCC3(C2=C(C(O)CC3)C)C)C(C1=O)C
Compound: (4As,6aS,6bR,8R,10S,12aR,14bS)-8,10-dihydroxy-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]1C2[C@@](C3[C@]([C@]4(C([C@]5([C@@](CC4)(CCC(C5)(C)C)C(O)=O)[H])=CC3)C)(C1)C)(CC[C@H](O)C2(C)C)C
Compound: Chrysin-7-O-glucuronide
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC=CC=C4)C(O)=O
Compound: Scytophycin B
SMILES: O1[C@@]2([C@@H](OC)C[C@@H](OC)[C@@H]([C@](OC(=O)C=CC(=CC[C@H](O)C[C@]3(O[C@](C[C@@H]2OC)(CC=C3)[H])[H])C)([C@H]([C@@H](O)[C@H](CCC(=O)[C@@H]([C@H](OC)[C@H](C)/C=C/N(C)C=O)C)C)C)[H])C)C1
Compound: 12-Epi-hapalindole C isoniltrile
SMILES: [N+]([C@@H]1[C@@](CC[C@H]([C@@]1(C=2C=3C(NC2)=CC=CC3)[H])C(C)=C)(C)C=C)#[C-]
Compound: [7-(3,4-Dihydroxyphenyl)-1-(4-hydroxyphenyl)heptan-3-yl] acetate
SMILES: O(C(CCCCC1=CC(O)=C(O)C=C1)CCC2=CC=C(O)C=C2)C(=O)C
Compound: 2-Methoxy-4-pentadecylbenzoic acid
SMILES: O(C=1C=C(CCCCCCCCCCCCCCC)C=CC1C(O)=O)C
Compound: aureusidin
SMILES: Oc1cc(O)c2C(=O)\C(Oc2c1)=C\c1ccc(O)c(O)c1
Compound: (E)-1-(1,3,6,8-Tetramethoxynaphthalen-2-yl)but-2-en-1-one
SMILES: O(C=1C=2C(C=C(OC)C1C(=O)/C=C/C)=CC(OC)=CC2OC)C
Compound: 2-(1,1-Dimethyl-2-propenyl)cyclo[L-Trp-2-(1,1-dimethyl-2-propenyl)-L-Trp-]
SMILES: O=C1N[C@@H](CC2=C(NC=3C2=CC=CC3)C(C)(C)C=C)C(=O)N[C@H]1CC4=C(NC=5C4=CC=CC5)C(C)(C)C=C
Compound: Murrangatin
SMILES: OC(C=1C=2OC(=O)C=CC2C=CC1OC)C(O)C(C)=C
Compound: Methyl 4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxybenzoate
SMILES: O(C(C(O)C1=CC(OC)=C(O)C=C1)CO)C2=C(OC)C=C(C=C2)C(OC)=O
Compound: Methyl (2E,3E,5E,7E)-13-amino-2-ethylidene-11,12-dihydroxy-4,10-dimethyl-13-oxotrideca-3,5,7-trienoate
SMILES: OC(C(C/C=C/C=C/C(=C/C(=C\C)/C(OC)=O)/C)C)C(O)C(=O)N
Compound: 5-(carbamoylamino)-2-[(2-phenylacetyl)amino]pentanoic acid
SMILES: OC(=O)C(NC(=O)CC1=CC=CC=C1)CCCNC(=O)N
Compound: Teraspiridole C_130091
SMILES: O1C2(C(C3(C(C4(C(CC3OC(=O)C)C(OC(=O)CC4)(C)C)C)CC2)C)CC15C6N(C=7C5=CC=CC7)C(=O)C(N6)C)C
Compound: Grandidentoside
SMILES: O(C1C(O)CCCC1)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2OC(=O)/C=C/C3=CC(O)=C(O)C=C3)CO
Compound: Gliocladic acid
SMILES: OCC=1CC[C@@H]([C@H](C1)/C=C(\CO)/C(O)=O)C(C)C
Compound: (2S)-2-[(3S,9E,14S)-7,14-Dimethyl-11-methylidene-15-[(2R)-14-methylpentadecan-2-yl]-2,5,8,13-tetraoxo-1-oxa-4,7,12-triazacyclopentadec-9-en-3-yl]-2-hydroxyacetamide
SMILES: O1C([C@@H](CCCCCCCCCCCC(C)C)C)[C@H](C)C(=O)NC(C=CC(=O)N(CC(=O)N[C@](C1=O)([C@H](O)C(=O)N)[H])C)=C
Compound: 7-phospho-2-dehydro-3-deoxy-D-arabino-heptonic acid
SMILES: O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)CC(=O)C(O)=O
Compound: (1R,4Z,9S)-4-(hydroxymethyl)-11,11-dimethyl-8-methylidenebicyclo[7.2.0]undec-4-en-3-one
SMILES: O=C1C[C@]2(C(C[C@@]2(C(CCC=C1CO)=C)[H])(C)C)[H]
Compound: 9-(5-O-Phosphonopentofuranosyl)-9H-purin-6-amine
SMILES: P(OCC1OC(N2C3=NC=NC(N)=C3N=C2)C(O)C1O)(O)(O)=O
Compound: Telekin
SMILES: O[C@]12[C@@](C[C@]3(OC(=O)C([C@]3(C1)[H])=C)[H])(CCCC2=C)C
Compound: 8-[2-(3,4-Dihydroxy-2,5-dimethoxyoxolan-3-yl)ethyl]-4a,7,8-trimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-2,3-diol
SMILES: O1C2(C3(C(C(C(CC3)C)(CCC4(O)C(O)C(OC4OC)OC)C)CC(O)C2O)C)C1
Compound: 4-[5-(7-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpentoxy]-4-oxobutanoic acid
SMILES: OC1CC2(C(C(C1)(C)C)CCC(C2CCC(CCOC(=O)CCC(O)=O)C)=C)C
Compound: 7-Hydroxy-3-(hydroxymethyl)-5-methylisochromen-1-one
SMILES: O1C(=CC2=C(C=C(O)C=C2C)C1=O)CO
Compound: 2-phenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyacetamide
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC(C2=CC=CC=C2)C(=O)N)CO[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO
Compound: Maesopsin
SMILES: O1C(O)(CC2=CC=C(O)C=C2)C(=O)C=3C1=CC(O)=CC3O
Compound: 9-[3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-1H-purin-6-one
SMILES: O1C(N2C=3N=CNC(=O)C3N=C2)C(O)C(OC)C1CO
Compound: [6-(2-Formamido-3-methylbutanoyl)oxy-2,3,4,5-tetrahydroxyhexyl] 2-formamido-3-methylbutanoate
SMILES: OC(C(O)C(O)COC(=O)C(NC=O)C(C)C)C(O)COC(=O)C(NC=O)C(C)C
Compound: 3-[(Z)-5-[6-hydroxy-5,5,8a-trimethyl-2-methylidene-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoxy]-3-oxopropanoic acid
SMILES: OC1C(C2C(C(C(C(OC3OC(C(O)C(O)C3O)CO)C2)=C)CC/C(/C)=C\COC(=O)CC(O)=O)(CC1)C)(C)C
Compound: 2-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-methylbutanenitrile
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC(C(C)C)C#N)CO[C@@H]2OC[C@@](O)([C@H]2O)CO
Compound: Griseoxanthone C
SMILES: O1C2=C(C(=O)C=3C1=CC(OC)=CC3O)C(=CC(O)=C2)C
Compound: (2E,4E)-5-[1-hydroxy-2,6-dimethyl-4-oxo-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
SMILES: O(CC1(C(O)(C(=CC(=O)C1)C)/C=C/C(/C)=C/C(O)=O)C)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO
Compound: (+)-Dihydrokawain-5-ol
SMILES: O1[C@@H](CCC2=CC=CC=C2)[C@@H](O)C(OC)=CC1=O
Compound: 15,17-Dihydroxy-9-methyl-4,10-dioxatricyclo[11.4.0.03,5]heptadeca-1(13),14,16-triene-2,11-dione
SMILES: O1C2C1C(=O)C3=C(CC(OC(CCC2)C)=O)C=C(O)C=C3O
Compound: 4,8-Dihydroxy-6-methoxy-3-methyl-3,4-dihydro-1h-isochromen-1-one
SMILES: O1C(C(O)C2=C(C1=O)C(O)=CC(OC)=C2)C
Compound: [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-phenylacetate
SMILES: O([C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)COC(=O)CC2=CC=CC=C2)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO
Compound: 5-(Hydroxymethyl)-3-(1-hydroxy-4-methylhexyl)oxolan-2-one
SMILES: O1C(CC(C(O)CCC(CC)C)C1=O)CO
Compound: Unii-73hdp58zfk
SMILES: O=C1N(CCCCCN(O)C(=O)C)C(=O)CC1
Compound: myricetin
SMILES: Oc1cc(O)c2c(c1)oc(-c1cc(O)c(O)c(O)c1)c(O)c2=O
Compound: 3-[(E)-Prop-1-enyl]pentanedioic acid
SMILES: OC(=O)CC(CC(O)=O)/C=C/C
Compound: Fumiquinazoline D
SMILES: O[C@@]12[C@]3(N([C@@]4(NC(=O)[C@](N5C4=NC=6C(C5=O)=CC=CC6)(C1)[H])C)[C@H](C(=O)N3C=7C2=CC=CC7)C)[H]
Compound: Methyl 3-(3,4-dihydroxyphenyl)-2-[(2,2-dimethylchromen-6-yl)methyl]-4-methoxy-5-oxofuran-2-carboxylate
SMILES: O1C(CC2=CC3=C(OC(C=C3)(C)C)C=C2)(C(=C(OC)C1=O)C4=CC(O)=C(O)C=C4)C(OC)=O
Compound: methyl 3-(3,4-dihydroxy-5-phenyloxolan-2-yl)-3-hydroxypropanoate
SMILES: O1C(C(O)C(O)C1C2=CC=CC=C2)C(O)CC(OC)=O
Compound: 4,4,8,10,14-Pentamethyl-17-(4,5,6-trihydroxy-6-methylheptan-2-yl)-2,5,6,7,9,15-hexahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
SMILES: O=C1C(C2C(C3C(C4(C(C=C3)=C(C(=O)C4)C(CC(O)C(O)C(O)(C)C)C)C)(CC2)C)(CC1)C)(C)C
Compound: (7R,8R)-7,8-Dihydroxy-3,5,7-trimethyl-8H-isochromen-6-one
SMILES: O[C@@]1([C@H](O)C=2C(=C(C1=O)C)C=C(OC2)C)C
Compound: Piperchabamide C
SMILES: O=C(N1CCCCC1)/C=C/C=C/CCCCCC/C=C/C2=CC=3OCOC3C=C2
Compound: (5-Acetyloxy-9,18-dihydroxy-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl)methyl acetate
SMILES: O1C2(C(C3(C(C(C(OC(=O)C)CC3)(COC(=O)C)C)CC2O)C)C(O)C4=C1C=C(OC4=O)C=5C=CC=NC5)C
Compound: [(2Z)-6-hydroxy-2,6-dimethylocta-2,7-dienyl] 2-(5-ethenyl-5-methyloxolan-2-yl)propanoate
SMILES: O1C(CCC1(C)C=C)C(C)C(OC/C(=C\CCC(O)(C)C=C)/C)=O
Compound: 1,2,11,12-Tetramethoxy-6,7-dimethyl-5,6,7,8-tetrahydrodibenzo[a,c][8]annulene-3,10-diol
SMILES: O(C1=C2C(CC(C(CC=3C2=C(OC)C(OC)=C(O)C3)C)C)=CC(O)=C1OC)C
Compound: N-[(Z)-2-[acetyl-(2-oxo-3-phenylpropyl)amino]-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-1-enyl]acetamide
SMILES: O1C=2C=C(C\C(\N(CC(=O)CC3=CC=CC=C3)C(=O)C)=C\NC(=O)C)C=C(OC)C2OC1
Compound: methyl (2E)-2-[(4aR,8aS)-4a-methyl-8-methylidene-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-ylidene]-3-hydroxypropanoate
SMILES: OC/C(=C/1\C[C@@]2([C@](CCCC2=C)(CC1)C)[H])/C(OC)=O
Compound: (1R,2R,3Ar,5R,6E,10R,11S,13R,13aS)-1,3,3a,5,8,10,11,12,13,13a-Decahydro-1,2,3a,10,11,13-hexaacetoxy-2,5,8,8-tetramethyl-12-methylene-4H-cyclopentacyclododecene-4,9(2H)-dione
SMILES: O([C@@]12[C@]([C@@H](OC(=O)C)[C@](OC(=O)C)(C1)C)([C@@H](OC(=O)C)C([C@H](OC(=O)C)[C@@H](OC(=O)C)C(=O)C(C=C[C@H](C2=O)C)(C)C)=C)[H])C(=O)C
Compound: 3-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-2-carboxylic acid
SMILES: OC1CC2C(CCCC2(C)C)(C=C1C(O)=O)C
Compound: 6-benzyl-3-butan-2-yl-9-(7,8-dihydroxy-6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
SMILES: O=C1N2C(CCCC2)C(=O)NC(CCCCCC(=O)C(O)CO)C(=O)NC(C(=O)NC1C(CC)C)CC3=CC=CC=C3
Compound: 4-Hydroxy-3,5,6-trimethyl-2H-pyran-2-one
SMILES: O1C(=C(C(O)=C(C1=O)C)C)C
Compound: Dictamnoside D
SMILES: O([C@H]1[C@]2([C@](CC[C@]1(C(O)(C)C)[H])([C@@H](O)CC[C@@]2(O)C)CO)[H])[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO
Compound: 4-[3-Methyl-5-(5,6,7-trihydroxy-1,2,4a,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)pentoxy]-4-oxobutanoic acid
SMILES: OC1(C2(C(C(C(CC2)C)(CCC(CCOC(=O)CCC(O)=O)C)C)CC(O)C1O)C)C
Compound: 3,5-Dimethoxy-4-[(alpha-L-rhamnopyranosyl)oxy]benzoic acid methyl ester
SMILES: O1[C@H]([C@H](O)[C@@H](O)[C@@H](O)[C@@H]1OC2=C(OC)C=C(C=C2OC)C(OC)=O)C
Compound: Methyl (2E,4E,8E)-7,13-dihydroxy-4,8,12-trimethyltetradeca-2,4,8-trienoate
SMILES: OC(C(CC/C=C(/C(O)C/C=C(\C)/C=C/C(OC)=O)\C)C)C
Compound: 2-[4-(2-hydroxy-3-methylbut-3-enoxy)phenyl]acetic acid
SMILES: O(CC(O)C(C)=C)C1=CC=C(C=C1)CC(O)=O
Compound: 2-(Hydroxymethyl)-6-[5-[3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]oxane-3,4,5-triol
SMILES: O1C(C(O)C(O)C(O)C1OC=2C=C(C3OC4=C(C3CO)C=C(C=C4OC)CCCO)C=CC2OC)CO
Compound: Zinnimide
SMILES: O(C1=C(C(OC)=C2C(=C1)C(=O)NC2=O)C)CC=C(C)C
Compound: 2-[(2-Hydroxy-3-methylbutanoyl)amino]-4-methylpentanoic acid
SMILES: OC(C(C)C)C(=O)NC(CC(C)C)C(O)=O
Compound: Ent-kauran-17,19-dioic acid
SMILES: OC(=O)C1C2CC3(C(C4(C(CC3)C(CCC4)(C)C(O)=O)C)CC2)C1
Compound: 7-Methoxy-8-(3-prop-1-en-2-yloxiran-2-yl)chromen-2-one
SMILES: O1C(C1C(C)=C)C=2C=3OC(=O)C=CC3C=CC2OC
Compound: 1,2,3-trimethoxy-5-[2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]benzene
SMILES: O(C1=CC(CCC2=CC=C(OCC=C(C)C)C=C2)=CC(OC)=C1OC)C
Compound: 3-Hydroxy-N-(1-hydroxy-4-methylpentan-2-yl)-5-oxo-6-phenylhexanamide
SMILES: OCC(NC(=O)CC(O)CC(=O)CC1=CC=CC=C1)CC(C)C
Compound: N-[[(5S)-3-[3-Fluoro-4-(4-morpholinyl)phenyl]-2-oxo-5-oxazolidinyl]methyl]-acetamide
SMILES: FC1=C(N2CCOCC2)C=CC(N3CC(OC3=O)CNC(=O)C)=C1
Compound: methyl 2-(3,10-dihydroxy-5-methoxy-9-methyl-8,13-dioxatricyclo[7.3.1.02,7]trideca-2,4,6-triene-4-carbonyl)-3,5-dimethoxybenzoate
SMILES: O1C2(OC=3C(C1CCC2O)=C(O)C(=C(OC)C3)C(=O)C4=C(C=C(OC)C=C4OC)C(OC)=O)C
Compound: (S)-1,2-didecanoylglycerol
SMILES: CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC
Compound: N2,N2-Dimethylguanosine (incomplete stereochemisrty)
SMILES: O1C(N2C=3N=C(NC(=O)C3N=C2)N(C)C)C(O)C(O)C1CO
Compound: (1R,3aS,5aS,5bR,11aR,13aR)-5b,8,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a,5a-dicarboxylic acid
SMILES: OC(=O)[C@]12[C@]3(C([C@@]4(C(CC3)C(C(=O)CC4)(C)C)C)CC[C@@]1(C5[C@@](CC2)(CCC5C(C)=C)C(O)=O)[H])C
Compound: 2-Oxazolidinone, 4-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methyl]-
SMILES: O1CC(NC1=O)CC2=CC=3C(CCN(C)C)=CNC3C=C2
Compound: (1Ar,7aS,10aS,10bS)-1a,5-dimethyl-8-methylidene-2,3,6,7,7a,8,10a,10b-octahydrooxireno[9,10]cyclodeca[1,2-b]furan-9(1aH)-one
SMILES: O1[C@]2([C@@]1([C@]3(OC(=O)C([C@@]3(CCC(=CCC2)C)[H])=C)[H])[H])C
Compound: 9H-1,7a-(Epoxymethano)-1H,6aH-cyclopenta[c]furo[2,3-b]furo[3',2':3,4]cyclopenta[1,2-d]furan-5,9,12(4H)-trione, 3-tert-butylhexahydro-4,7b-dihydroxy-8-methyl-
SMILES: O1C23C4(C5(C(CC4OC2=O)C(C)(C)C)C1OC(=O)C5O)CC6OC(=O)C(C36O)C
Compound: [1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-(2-methylpropanoyloxy)-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (E)-2-methylbut-2-enoate
SMILES: O(C12C(C1(C)C)C3C(O)(C(C2OC(=O)/C(/C)=C/C)C)C4C(O)(CC(=C3)CO)C(=O)C(=C4)C)C(=O)C(C)C
Compound: 6-(1-Hydroxy-pentyl)-4-methoxy-5,6-dihydro-pyran-2-one
SMILES: O1C(C(O)CCCC)CC(OC)=CC1=O
Compound: 8-hydroxy-11-(hydroxymethyl)-1,5,11-trimethyltricyclo[6.2.1.02,6]undec-2-en-9-one
SMILES: OC12C(C(C=3C(C1)C(CC3)C)(CC2=O)C)(CO)C
Compound: 3,4-Dihydroxy-6-methoxy-3-methyl-7-methylidene-2-pentyl-2,4-dihydropyrano[2,3-c]pyrrol-5-one
SMILES: O1C(C(O)(C(O)C2=C1C(N(OC)C2=O)=C)C)CCCCC
Compound: 14-Epiandrographolide, >=95% (LC/MS-ELSD)
SMILES: O[C@H]1[C@]([C@@]2([C@]([C@@H](C(CC2)=C)C/C=C/3\[C@@H](O)COC3=O)(CC1)C)[H])(CO)C
Compound: 1D-myo-inositol 4,5-bisphosphate
SMILES: O[C@H]1[C@@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1O
Compound: 5-(5-Methoxy-3-methyl-5-oxopent-3-enyl)-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
SMILES: OC(=O)C=1C2(C(C(C(CC2)C)(CCC(C)=CC(OC)=O)C)CCC1)C
Compound: (2R,5S,9R,12R)-13,13-dimethyl-7-oxatetracyclo[7.5.0.01,5.02,12]tetradecane-4,8-dione
SMILES: O1C[C@@]2(C34[C@@]([C@](C(C3)(C)C)(CC[C@]4(C1=O)[H])[H])(CC2=O)[H])[H]
Compound: [4-(6-Aminopurin-9-yl)-2-oxido-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methanol
SMILES: P1(OC2C(O1)C(OC2N3C4=NC=NC(N)=C4N=C3)CO)([O-])=O
Compound: Icariside B5
SMILES: O[C@]1(C(CC(=O)C=C1C)(C)C)CC[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)C
Compound: 4-Amino-1-[2-hydroxy-6-(hydroxymethyl)-2-oxidotetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]pyrimidin-2(1H)-one
SMILES: P1(OC2C(O1)C(OC2CO)N3C=CC(=NC3=O)N)(O)=O
Compound: 1H-Indole-3-acetic acid, 2,3-dihydro-3-hydroxy-2-oxo-
SMILES: OC1(C=2C(NC1=O)=CC=CC2)CC(O)=O
Compound: [3-Hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
SMILES: P(OCC1OC(N2C=C(C(=O)NC2=O)C)CC1O)(O)(O)=O
Compound: 7,8-dihydroxy-3,5,7-trimethyl-8,8a-dihydro-1H-isochromen-6-one
SMILES: OC1C2C(=C(C(=O)C1(O)C)C)C=C(OC2)C
Compound: N-(2-Oxooxolan-3-yl)hexanamide
SMILES: O1CCC(NC(=O)CCCCC)C1=O
Compound: [(1'R,3'R,4'R,6'R,12'S,13'S,16'R,18'S,21'R)-1,4',6',12',17',17'-hexamethyl-18'-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-3'-yl] acetate
SMILES: O([C@H]1[C@]2([C@]([C@]3([C@]4([C@]5(C4)[C@@](CC3)(C([C@@H](OC6OC[C@@H](O)[C@H](O)[C@H]6O)CC5)(C)C)[H])C1)[H])(CC7OC8(OCC9(OC89)C)CC(C27)C)C)C)C(=O)C
Compound: aerobactin
SMILES: CC(=O)N(O)CCCC[C@H](NC(=O)CC(O)(CC(=O)N[C@@H](CCCCN(O)C(C)=O)C(O)=O)C(O)=O)C(O)=O
Compound: Hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILES: O=C1NCC(=O)N2C1CCC2
Compound: Norglaucin
SMILES: O(C=1C2=C3[C@@](NCCC3=CC1OC)(CC=4C2=CC(OC)=C(OC)C4)[H])C
Compound: Peniprequinolone
SMILES: O[C@]1([C@@H](OC)C(=O)NC2=C1C(O)=C(C=C2)CC=C(C)C)C3=CC=C(OC)C=C3
Compound: Quinoline 1-oxide
SMILES: [O-][N+]=1C=2C(C=CC1)=CC=CC2
Compound: (1R,2R,4aS,6aS,6bR,10R,11S,12R,12aR)-1,10,11,12-tetrahydroxy-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]1[C@@]2(C3[C@]([C@]4(C(C5[C@@](CC4)(CC[C@H]([C@]5(O)C)C)C(O)=O)=CC3)C)(CCC2C([C@@H](O)[C@@H]1O)(C)C)C)C
Compound: 2-(4-Morpholinyl)benzothiazole
SMILES: S1C(N2CCOCC2)=NC=3C1=CC=CC3
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]acetyl]-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: N-Fructosyl gamma-glutamyl-S-(1-propenyl)cysteine sulfoxide
SMILES: S(=O)(CC(NC(=O)CCC(NCC1(OCC(O)C(O)C1O)O)C(O)=O)C(O)=O)/C=C/C
Compound: (1R,4S,7S,8S,9R,12E,20R,21R,22S,23S)-7,8,21,22,23-Pentahydroxy-12,16-dimethyl-3,5,10,19,24-pentaoxatricyclo[18.3.1.04,9]tetracos-12-en-11-one
SMILES: O1[C@]2([C@@H](O)[C@H](O)[C@@H](O)[C@@]1(OCCC(CCC=C(C(O[C@]3([C@](OC2)(OC[C@H](O)[C@@H]3O)[H])[H])=O)C)C)[H])[H]
Compound: 5'-(furan-3-yl)-4a-hydroxy-4,7-dimethylspiro[5,6,7,8a-tetrahydro-1H-naphthalene-8,3'-oxolane]-2,2'-dione
SMILES: O1C(=O)C2(C3C(O)(CCC2C)C(=CC(=O)C3)C)CC1C=4C=COC4
Compound: (8aR,12S,12aR)-12-hydroxy-4-methyl-4,5,6,7,8,8a,12,12a-octahydro-1H-3-benzoxecine-2,9-dione
SMILES: O1C(CCCC[C@@]2([C@]([C@@H](O)C=CC2=O)(CC1=O)[H])[H])C