MonarchInit/C3PO huggingface dataset:
Compound: 16-Hydroxy-4,4,8,10,14-pentamethyl-17-(4,5,6-trihydroxy-6-methylheptan-2-yl)-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILES: OC1CC2(C3(C(C4(C(CC3)C(C(=O)CC4)(C)C)C)CCC2=C1C(CC(O)C(O)C(O)(C)C)C)C)C
Compound: tyrosine
SMILES: NC(Cc1ccc(O)cc1)C(O)=O
Compound: DL-Tmap
SMILES: O=C(N1C(CCC1)C(O)=O)C([N+](C)(C)C)C
Compound: 2-[3-(4-Hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]butanedioic acid
SMILES: O(C(CC(O)=O)C(O)=O)C(=O)C=CC1=CC(OC)=C(O)C(OC)=C1
Compound: 9s,13r-12-Oxophytodienoic Acid
SMILES: O=C1[C@@H]([C@@H](CCCCCCCC(O)=O)C=C1)C/C=C\CC
Compound: [(1S,4aS,6S,7R,7aS)-7-(acetyloxymethyl)-6,7-dihydroxy-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: O[C@]1([C@@]2([C@](C[C@@H]1O)(C(=CO[C@H]2OC(=O)CC(C)C)CO[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO)[H])[H])COC(=O)C
Compound: 6-(3-hydroxybutyl)-7-methyl-3-methylidene-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one
SMILES: O1C2C(CC=C(C(C2)C)CCC(O)C)C(C1=O)=C
Compound: (1R,6R,7Z,9S,13R,14S,16S,17R,18S)-6,14-dihydroxy-18-(1H-indol-3-ylmethyl)-7,9,16-trimethyl-15-methylidene-19-azatricyclo[11.7.0.01,17]icosa-3,7,11-triene-2,5,20-trione
SMILES: O[C@H]1[C@]2([C@]3([C@]([C@@H](NC3=O)CC=4C=5C(NC4)=CC=CC5)([C@@H](C1=C)C)[H])C(=O)C=CC(=O)[C@H](O)C(=C[C@H](CC=C2)C)C)[H]
Compound: 6-(1,2-dihydroxy-2-methylpropyl)-9,10-dihydroxy-1,2,8,14,18,18-hexamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosan-17-one
SMILES: OC12C(C3(C(C4(C(CC3)C(C(=O)CC4)(C)C)C)CC1)C)(CC5OC(CC(C25O)C)C(O)C(O)(C)C)C
Compound: (E)-4-[(1R,4aS,5R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-(1,2-dihydroxyethyl)but-2-enoic acid
SMILES: OC1[C@]([C@@]2([C@]([C@@H](C(CC2)=C)C/C=C(\C(O)CO)/C(O)=O)(CC1)C)[H])(CO)C
Compound: (4aS,6aS,6bR,9R,10S,12aR,14bS)-10-[(2R,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-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
SMILES: O([C@@H]1[C@](C2[C@@](C3[C@]([C@]4(C([C@]5([C@@](CC4)(CCC(C5)(C)C)C(O)=O)[H])=CC3)C)(CC2)C)(CC1)C)(CO)C)[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)CO)CO
Compound: (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aS,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O([C@@H]1C(C2[C@@](C3[C@]([C@]4(C(C5[C@@](CC4)(CCC(C5)(C)C)C(O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO)=O)=CC3)C)(CC2)C)(CC1)C)(C)C)[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)C(O)=O
Compound: (E)-3,7,11,15-tetramethylhexadec-2-en-1-yl diphosphate
SMILES: CC(C)CCCC(C)CCCC(C)CCC\C(C)=C\COP(O)(=O)OP(O)(O)=O
Compound: (3E,9E)-5,6-Dihydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,18-dione
SMILES: O=C1NC(C2C31C(C=C(C2C)C)C=C(CCC(O)C(O)C=CC3=O)C)CC(C)C
Compound: Methyl 6-hydroxyangolensate
SMILES: O1[C@]23[C@@](CC[C@]([C@]4([C@@]1(CC(=O)C([C@@H]4C(O)C(OC)=O)(C)C)[H])C)(C2=C)[H])([C@@H](OC(=O)C3)C=5C=COC5)C
Compound: (4aS,6aS,6bR,9R,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
SMILES: O(C1[C@](C2[C@@](C3[C@]([C@]4(C([C@]5([C@@](CC4)(CCC(C5)(C)C)C(O)=O)[H])=CC3)C)(CC2)C)(CC1)C)(CO)C)[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)CO
Compound: (2R)-2-[(1E,3E)-5-hydroxypenta-1,3-dienyl]-2,3-dihydro-1-benzofuran-5,7-diol
SMILES: O1[C@H](CC2=C1C(O)=CC(O)=C2)/C=C/C=C/CO
Compound: (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8aR,9R,12aS,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
SMILES: O([C@@H]1[C@@](C2[C@@](C3[C@]([C@]4(C([C@]5([C@@](CC4)([C@H](O)CC(C5)(C)C)C)[H])=CC3)C)(CC2)C)(CC1)C)(CO)C)[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]8O[C@H]([C@H](O)[C@@H](O)[C@H]8O)C)C(O)=O
Compound: 5,9-dihydroxy-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one
SMILES: OC1(C2C(CC(C2)(C)C)C(O)C3=C(C1)C(OC3)=O)C
Compound: (E)-5-(3-hydroxy-2,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-methylpent-2-enoic acid
SMILES: OC1(C(C2CC1CC2)(CC/C=C(\C)/C(O)=O)C)C
Compound: (3S,7S,8S,9R,13R,14S,17R)-3-hydroxy-17-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-4,4,13,14-tetramethyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-9-carbaldehyde
SMILES: O([C@@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](C/C=C/C(O)(C)C)C)[H])(CC[C@]2(C4C(=C1)C([C@@H](O)CC4)(C)C)C=O)C)C)[H])[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO
Compound: 4,5-dihydroxy-4,5,6-trimethyl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadec-10-ene-3,7-dione
SMILES: O1C2C3N(CC2)CC=C3COC(=O)C(C(O)(C(O)(C1=O)C)C)C
Compound: (2R,7R,8R,9R,10S,20S)-7,8,9,19-tetrahydroxy-6,17-bis(hydroxymethyl)-2,6,10,17-tetramethylhexacyclo[12.8.1.01,14.02,11.05,10.015,20]tricos-12-ene-20-carboxylic acid
SMILES: OC1[C@]2(C(C34C(C3)([C@]5(C([C@@]6(C(CC5)C([C@@H](O)[C@H](O)[C@@H]6O)(CO)C)C)C=C4)C)CC2)CC(C1)(CO)C)C(O)=O
Compound: (S)-3-aminoisobutyrate
SMILES: C[C@@H](CN)C([O-])=O
Compound: (2S,3S,4S,5R,6S)-6-[[(3S,6aR,6bS,8aS,12aS,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
SMILES: O([C@@H]1C(C2[C@@](C3[C@]([C@]4(C([C@]5([C@@](CC4)(CCC(C5)(C)C)C(O)=O)[H])=CC3)C)(CC2)C)(CC1)C)(C)C)[C@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7O[C@@H]([C@H](O)[C@H](O)[C@H]7O)CO)[C@H]6O)C(O)=O
Compound: 5-[5-(acetyloxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid
SMILES: O(CC1(C2C(C(C(CC2)=C)CCC(CC(O)=O)C)(CCC1)C)C)C(=O)C
Compound: 3-(3,4-Dihydroxy-2,2-dimethyl-1-oxo-3aH-imidazo[1,2-a]indol-4-yl)-2-(4-oxoquinazolin-3-yl)propanoic acid
SMILES: OC1(C2N(C=3C1=CC=CC3)C(=O)C(N2O)(C)C)CC(N4C(=O)C=5C(N=C4)=CC=CC5)C(O)=O
Compound: 2-(8-Hydroxy-4a,8-dimethyldecahydro-2-naphthalenyl)acrylic acid
SMILES: OC1(C2C(CCC(C2)C(C(O)=O)=C)(CCC1)C)C
Compound: 3-[2-(6,7-dihydroxy-1,2,4a-trimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl)ethyl]-2-hydroxy-2H-furan-5-one
SMILES: O1C2(C3(C(C(C(CC3)C)(CCC=4C(OC(=O)C4)O)C)CC(O)C2O)C)C1
Compound: [13-acetyloxy-1-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (E)-2-methylbut-2-enoate
SMILES: O(C12C(C1(C)C)C3C(O)(C(C2OC(=O)/C(/C)=C/C)C)C4C(CC(=C3)CO)C(=O)C(=C4)C)C(=O)C
Compound: (1R,4aR,5S)-5-(3-hydroxy-3-methylpent-4-enyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
SMILES: OC(=O)[C@]1(C2[C@@]([C@H](C(CC2)=C)CCC(O)(C)C=C)(CCC1)C)C
Compound: 5-(5,6-Dimethylhept-3-en-2-yl)-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol
SMILES: O1OC23C(C4C1(C5C(C(CC5)C(C)C=CC(C(C)C)C)(CC4)C)C=C2)(CCC(O)C3)C
Compound: 2-(Hydroxymethyl)-6-[4-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)butan-2-yloxy]oxane-3,4,5-triol
SMILES: O(C1OC(C(O)C(O)C1O)CO)C(CCC=2C(CC(O)CC2C)(C)C)C
Compound: 2-[4-[7-Hydroxy-3-(hydroxymethyl)-5-(3-hydroxypropyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]-6-methyloxane-3,4,5-triol
SMILES: O1C(C(O)C(O)C(O)C1OC2=C(OC)C=C(C3OC4=C(C3CO)C=C(C=C4O)CCCO)C=C2)C
Compound: alpha-D-ribofuranose 5-phosphate
SMILES: O[C@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O
Compound: 12-Acetyloxy-10-(acetyloxymethyl)-6-methyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid
SMILES: O(CC(CCC=C(CCC=C(CCC=C(C)C)C(O)=O)C)=CCOC(=O)C)C(=O)C
Compound: 3-Octadeca-9,12-dienoyloxy-4-(trimethylazaniumyl)butanoate
SMILES: O(C(C[N+](C)(C)C)CC([O-])=O)C(=O)CCCCCCCC=CCC=CCCCCC
Compound: 4-(3-Hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid
SMILES: OC1CC2C(C3C(C4C(C(CC4)C(CCC(O)=O)C)(C=C3)C)CC2)(CC1)C
Compound: 10-[2-(4-Hydroxyphenyl)ethylamino]-2-methyl-7-aza-2-azoniatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),7,9-pentaen-11-ol
SMILES: OC1=C2[N+](=CC3=C2C(=NCC3)C=C1NCCC4=CC=C(O)C=C4)C
Compound: Lassiosiphol
SMILES: O1C2(O)CC3(C(CC2=C(C1=O)C)C(CCC3)=C)C
Compound: N-Acetyl-ornithine
SMILES: OC(=O)C(NC(=O)C)CCCN
Compound: (1R,3S,6E)-6-[(2E,4E,6E,8E,10E,12E,14E,16E,18E)-18-[(2S,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-3,7,12,16-tetramethyloctadeca-2,4,6,8,10,12,14,16-octaenylidene]-1,5,5-trimethylcyclohexane-1,3-diol
SMILES: O[C@]1(\C(\C(C[C@H](O)C1)(C)C)=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C\C(=C\C=C\C(=C\C=C\2/C(C[C@H](O)C[C@@]2(O)C)(C)C)\C)\C)C
Compound: 4-Oxogazaniaxanthin
SMILES: OC1CC(C(=C(C1=O)C)/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/CCC=C(C)C)\C)\C)\C)(C)C
Compound: Soyasapogenol E base + O-Hex-HexA
SMILES: O(C1C(C2C(C3C(C4(C(C5C(CC4)(C(=O)CC(C5)(C)C)C)=CC3)C)(CC2)C)(CC1)C)(CO)C)C6OC(C(O)C(O)C6OC7OC(C(O)C(O)C7O)CO)C(O)=O
Compound: 2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-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]-4-methylpentanoic acid
SMILES: O[C@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC(=O)NC(CC(C)C)C(O)=O)C)[H])(CC[C@@]2([C@@]4([C@](C1)(C[C@H](O)CC4)[H])C)[H])C)[H])[H]
Compound: Valine conjugated cholic acid
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](C[C@H]3O)(C[C@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCC(=O)NC(C(C)C)C(O)=O)C)[H])[H])C
Compound: ((4R)-4-((3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-Trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl)glycylglycine
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](C[C@H]3O)(C[C@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCC(=O)NCC(=O)NCC(O)=O)C)[H])[H])C
Compound: (23S)-3alpha,12alpha,23-Trihydroxy-5beta-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](C[C@H](O)C(O)=O)C)[H])[H])C
Compound: 8-Hydroxy-2,7,7,11,15-pentamethyl-5,12,16-trioxapentacyclo[9.8.0.0(2),.0,.0(1)(3),(1)]nonadec-13(18)-ene-3,17-dione
SMILES: O1C2C(C3(O)C(C4C(OC5=C(C4)C(OC(C5)C)=O)(CC3)C)(C(=O)C12)C)(C)C
Compound: [3,4,5-Trihydroxy-6-[2-(3-hydroxy-5-oxooxolan-3-yl)propoxy]oxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILES: O1C(OCC(C2(O)CC(OC2)=O)C)C(O)C(O)C(O)C1COC(=O)C=CC3=CC(O)=C(O)C=C3
Compound: Khivorine
SMILES: O1C23C4(C(C5(C(CC4OC(=O)C)C(C(OC(=O)C)CC5OC(=O)C)(C)C)C)CCC2(C(OC(=O)C13)C=6C=COC6)C)C
Compound: Polydextrose
SMILES: O1C(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C(O)C1CO
Compound: (+)-N-Acetylmuramic acid
SMILES: O1C(C(O)C(OC(C)C(O)=O)C(NC(=O)C)C1O)CO
Compound: (3alpha)-3-Hydroxy-12,13-epoxytrichothec-9-ene-4,8,15-triyl triacetate
SMILES: O1[C@@]2([C@]3([C@@]4([C@](O[C@@]2([C@H](O)C3OC(=O)C)[H])(C=C(C(OC(=O)C)C4)C)[H])COC(=O)C)C)C1
Compound: Bis(N-pantothenylamidoethyl) disulfide
SMILES: S(SCCNC(=O)CCNC(=O)C(O)C(CO)(C)C)CCNC(=O)CCNC(=O)C(O)C(CO)(C)C
Compound: [5-Hydroxy-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
SMILES: O1C2(C1C(O)C3C2C(OC=C3)OC4OC(C(O)C(O)C4O)CO)COC(=O)C=CC5=CC=C(O)C=C5
Compound: Riboflavol
SMILES: OC(CN1C2=C(N=C3C1=NC(=O)N(O)C3=O)C=C(C(=C2)C)C)C(O)C(O)CO
Compound: (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-2-(3-hydroxy-6-methylheptoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OCCC(O)CCC(C)C)CO)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO
Compound: Methyl 11-hydroxy-10-methyl-4-oxododecanoate
SMILES: OC(C(CCCCCC(=O)CCC(OC)=O)C)C
Compound: Aflatoxin B2 alpha
SMILES: O1C2OCCC2C=3C1=CC(OC)=C4C3OC(=O)C5=C4CCC5=O
Compound: Crassostreaxanthin A
SMILES: O1[C@]([C@@H](C[C@@H]1CC(=O)C)C)(CC(=O)/C(/C)=C/C=C/C(/C)=C/C=C/C=C(/C=C/C=C(/C#CC=2C(C[C@H](O)CC2C)(C)C)\C)\C)C
Compound: 4-[(3R,5S,7R)-3,7-Dihydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILES: OC1C2C3C(C(CC3)C(CCC(O)=O)C)(C(=O)CC2C4([C@](C1)(C[C@H](O)CC4)[H])C)C
Compound: (1R,2R,3S,5R)-2-Acetamido-7-(1,2-dihydroxyethyl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid
SMILES: O1[C@@]2([C@H](NC(=O)C)[C@@H](O)C[C@@]1(OC2C(O)CO)C(O)=O)[H]
Compound: Methyl (1S,10R,12R,19S)-12-ethyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate
SMILES: O[C@]1(C2NC3=C([C@@]42[C@]5(N(CC4)CC=C[C@]5(C1)CC)[H])C=CC(OC)=C3)C(OC)=O
Compound: (3S,4S,5S,10S,13R)-4,10,13-Trimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILES: O[C@@H]1[C@H]([C@]2([C@@](C3=C(C4[C@@](C(CC4)[C@@H](CCC=C(C)C)C)(CC3)C)CC2)(CC1)C)[H])C
Compound: 3-[(2E)-2-[[3-(2-Carboxyethyl)-5-[(3-ethyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methylene]-5-[(4-ethyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methyl-pyrrol-3-yl]propanoic acid
SMILES: O=C1NC(CC=2NC(=C(C2C)CCC(O)=O)\C=C/3\N=C(CC4NC(=O)C(=C4C)CC)C(=C3CCC(O)=O)C)C(=C1C)CC
Compound: (1R,2R,4S,9S,10S)-4-Hydroxy-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-6-one
SMILES: O[C@H]1C[C@]2(N(C[C@]3([C@]4(N(C[C@]2(C3)[H])CCCC4)[H])[H])C(=O)C1)[H]
Compound: [(1S)-1-[(1R,5R,6S,11S,12R,14R)-9,12-Dihydroxy-6,16-dimethyl-10,19-dioxa-16-azahexacyclo[12.5.3.15,9.01,14.02,11.06,11]tricosa-2,21-dien-22-yl]ethyl] 2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILES: O1[C@@]23[C@@]4([C@@](CC1(O)CC4)(CC=C2[C@]56OCCN(C[C@@]5(C[C@H]3O)C(=CC6)[C@@H](OC(=O)C7=C(NC=C7C)C)C)C)[H])C
Compound: (5S,10S,13R)-4,10,13-trimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,4,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILES: O=C1C([C@]2([C@@](C3=C(C4[C@@](C(CC4)[C@@H](CCC=C(C)C)C)(CC3)C)CC2)(CC1)C)[H])C
Compound: (6E,10S)-6,10-Dimethyl-3-propan-2-ylidenecyclodec-6-ene-1,4-dione
SMILES: O=C1[C@H](CCC=C(CC(=O)C(C1)=C(C)C)C)C
Compound: delta8(14)-Ergostenol
SMILES: O[C@@H]1C[C@]2([C@@]([C@@]3(C(=C4[C@@]([C@](CC4)([C@@H](CC[C@@H](C(C)C)C)C)[H])(CC3)C)CC2)[H])(CC1)C)[H]
Compound: Luffariellolide
SMILES: O1C(O)C(CC\C=C(\CC\C=C(\CCC=2C(CCCC2C)(C)C)/C)/C)=CC1=O
Compound: (2R,5R,8S)-2,10,10-Trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carboxylic acid
SMILES: OC(=O)C=1[C@]2(C3([C@@](CC(C3)(C)C)(C1)[H])[C@@H](CC2)C)[H]
Compound: (2R,5R,8S,9R)-9-Hydroxy-2,10,10-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carboxylic acid
SMILES: O[C@@H]1[C@@]2(C3([C@@](CC[C@H]3C)(C(=C2)C(O)=O)[H])CC1(C)C)[H]
Compound: beta-PC-M6
SMILES: O1[C@@]2(C([C@]3([C@@]([C@@]4([C@@](CC3)(CC5=C4NC=6C5=CC=CC6)[H])C)(CC2)C)[H])=C[C@@H](O)[C@]1(C(O)(C)C)[H])[H]
Compound: 10-deacetylbaccatin III
SMILES: [H][C@]12[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](O)C(C)=C([C@@H](O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C
Compound: alpha-PC-M6
SMILES: O1[C@@]2(C([C@]3([C@@]([C@@]4([C@@](CC3)(CC5=C4NC=6C5=CC=CC6)[H])C)(CC2)C)[H])=C[C@H](O)[C@]1(C(O)(C)C)[H])[H]
Compound: 2-Benzylmalate
SMILES: O[C@](CC1=CC=CC=C1)(CC(O)=O)C(O)=O
Compound: 3-Nitrobenzanthrone
SMILES: O=C1C=2C3=C(C=4C1=CC=CC4)C=CC([N+]([O-])=O)=C3C=CC2
Compound: Angiotensin (5-7)
SMILES: O=C(N1[C@@H](CCC1)C(O)=O)[C@@H](NC(=O)[C@@H](N)[C@H](CC)C)CC=2NC=NC2
Compound: N-[(3s)-2-Oxotetrahydrofuran-3-Yl]hexanamide
SMILES: O1CC[C@H](NC(=O)CCCCC)C1=O
Compound: (14E)-11-Hydroxy-14-(1H-imidazol-5-ylmethylidene)-2-methoxy-9-(2-methylbut-3-en-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=4NC=NC4)C(=O)C(O)=CC3(C(C)(C)C=C)C=5C1=CC=CC5)C
Compound: (2R,5R,8S)-2,10,10-Trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carbaldehyde
SMILES: O=CC=1[C@]2(C3([C@@](CC(C3)(C)C)(C1)[H])[C@@H](CC2)C)[H]
Compound: [(6Ar,9R,10S,10aR)-7,9-dimethyl-5-(2-methylbut-3-en-2-yl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-10-yl] acetate
SMILES: O([C@@H]1[C@]2([C@](N(C[C@H]1C)C)(CC=3C4=C2C=CC=C4NC3C(C)(C)C=C)[H])[H])C(=O)C
Compound: delta-Citryl-d-ornithine
SMILES: OC(CC(=O)NCCC[C@@H](N)C(O)=O)(CC(O)=O)C(O)=O
Compound: (1R,4R,5R,8R,10S,13R,14R,18R)-4,5,9,9,13,20,20-Heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-ol
SMILES: O1C2[C@@]3(C4[C@]([C@]5([C@@]([C@@]6([C@@](CC5)(C([C@@H](O)CC6)(C)C)[H])C)(CC4)[H])C)(CC[C@]3(CCC2(C)C)C1)C)[H]
Compound: Paxillinol
SMILES: O[C@]12[C@@]([C@@]3([C@@](CC1)(CC4=C3NC=5C4=CC=CC5)[H])C)(CC[C@@]6(O[C@@]([C@H](O)C=C26)(C(O)(C)C)[H])[H])C
Compound: (1R,2R,3S,6S,10S,11S,13S,14S)-11-(1-Hydroxypropan-2-yl)-3,7,10-trimethyl-15-oxapentacyclo[7.5.1.02,6.07,13.010,14]pentadecane-3,9,14-triol
SMILES: O1[C@]2([C@@]3(O)[C@]4(C1(O)CC([C@@]3(C[C@H]4C(CO)C)[H])([C@@]5([C@]2([C@@](O)(CC5)C)[H])[H])C)C)[H]
Compound: 4-Methoxy-2,2'-bipyrrole-5-carboxaldehyde
SMILES: O(C=1C=C(NC1C=O)C=2NC=CC2)C
Compound: [(6Z,12E)-4,9,11-Triacetyloxy-3a-hydroxy-2,5,8,8,12-pentamethyl-2,3,4,5,9,10,11,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate
SMILES: OC12C(C(OC(=O)C3=CC=CC=C3)C(C1)C)C=C(C(OC(=O)C)CC(OC(=O)C)C(C=CC(C2OC(=O)C)C)(C)C)C
Compound: Aflatrem
SMILES: O[C@]12[C@@]([C@@]3([C@@](CC1)(CC4=C3NC=5C4=C(C(C)(C)C=C)C=CC5)[H])C)(CC[C@]67O[C@](C(O6)(C)C)(C(=O)C=C27)[H])C
Compound: 14-Epi-Thalianol
SMILES: O[C@@H]1C([C@]2([C@@](C3=C([C@](CC3)([C@H](CC/C=C(/CCC=C(C)C)\C)C)C)CC2)(CC1)C)[H])(C)C
Compound: (2~{S})-3-(2-Oxidanylsulfanyl-1~{H}-imidazol-4-yl)-2-(trimethyl-$l^{4}-azanyl)propanoic acid
SMILES: S(O)C=1NC(C[C@H]([N+](C)(C)C)C(O)=O)=CN1
Compound: [(1S,2R,4S,7R,9R,10R,11S,12R)-11-acetyloxy-2-(acetyloxymethyl)-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-yl] 3-methylbutanoate
SMILES: O1[C@]2([C@]3([C@@]4([C@](O[C@@]2([C@H](O)[C@H]3OC(=O)C)[H])(C=C([C@@H](OC(=O)CC(C)C)C4)C)[H])COC(=O)C)C)C1
Compound: (3S,4S,5R,10R,13R,14R,17R)-3-Hydroxy-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carbaldehyde
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])(C)C=O
Compound: APMF-Glu
SMILES: O(C1=CC=C(CCNC(=O)CCC(N)C(O)=O)C=C1)CC=2C=C(OC2)CN
Compound: alpha,alpha'-trehalose 6,6'-bismycolate
SMILES: CCCCCCCCCCCCCCC(C(O)CCCCCCC\C=C\CCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)C(CCCCCCCCCCCCCC)C(O)CCCCCCC\C=C\CCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: Stizolobinic acid
SMILES: O1C(=O)C(C[C@H](N)C(O)=O)=CC=C1C(O)=O
Compound: 13-Desoxyterpendole I
SMILES: O1[C@]23[C@]4([C@@]([C@@]5([C@@](CC4)(CC6=C5NC=7C6=CC=CC7)[H])C)(CC[C@@]3(O[C@@]([C@@H](O)[C@@]12[H])(C(O)(C)C)[H])[H])C)[H]
Compound: (4R)-4,2'-Dihydroxyisoflavan
SMILES: O1CC([C@@H](O)C=2C1=CC=CC2)C=3C(O)=CC=CC3
Compound: N1-Hydroxy-roquefortine C
SMILES: ON1C2N3C(CC2(C(C)(C)C=C)C=4C1=CC=CC4)C(=O)N/C(/C3=O)=C/C=5NC=NC5
Compound: Glycolithocholic acid ethyl ester
SMILES: O[C@H]1C[C@@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CCC(=O)NCC(OCC)=O)C)[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C)[H]
Compound: Flavin adenine dinucleotide disodium
SMILES: P(OC[C@H]1O[C@@H](N2C3=NC=NC(N)=C3N=C2)[C@H](O)[C@@H]1O)(OP(OC[C@@H](O)[C@@H](O)[C@@H](O)CN4C5=C(N=C6C4=NC(=O)NC6=O)C=C(C(=C5)C)C)([O-])=O)([O-])=O.[Na+].[Na+]
Compound: 2-Methyl-5-nitroimidazole
SMILES: [O-][N+](=O)C=1NC(=NC1)C
Compound: 2-Pyrrolidinone, 3-hydroxy-1-methyl-5-(3-pyridinyl)-
SMILES: OC1CC(N(C1=O)C)C=2C=CC=NC2
Compound: [5-(2-Amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methylperoxy phosphono hydrogen phosphate
SMILES: P(OOOCC1OC(N2C=3N=C(NC(=O)C3N=C2)N)CC1O)(OP(O)(O)=O)(O)=O
Compound: (3S,4R)-3-Benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylic acid
SMILES: O([C@@H]1[C@@H](C2N(C(CC2)C1)C)C(O)=O)C(=O)C3=CC=CC=C3
Compound: (3S)-3-Amino-4-phenylbutanoic acid
SMILES: OC(=O)C[C@@H](N)CC1=CC=CC=C1
Compound: 4-Hydroxy-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione
SMILES: O1C2C(C(C1=O)C)C(O)CC(=C3C2C(=CC3=O)C)C
Compound: (E,2S,3R,4R,5S)-4-Acetyloxy-2-amino-3,5,14-trihydroxyicos-6-enoic acid
SMILES: OC(CCCCCC/C=C/[C@H](O)[C@@H](OC(=O)C)[C@H](O)[C@H](N)C(O)=O)CCCCCC
Compound: 3-Hydroxy-2-[[3-(3-hydroxy-6-methyloctanoyl)oxy-8-methylnonanoyl]amino]propanoic acid
SMILES: O(C(CCCCC(C)C)CC(=O)NC(CO)C(O)=O)C(=O)CC(O)CCC(CC)C
Compound: (E)-N-(4-Acetamidobutyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
SMILES: O=C(NCCCCNC(=O)C)/C=C/C1=CC(OC)=C(O)C=C1
Compound: [(1S,2S,3R,5S,8R,9R,10R,14S)-2,5,9,10-tetraacetyloxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] 2-methylbutanoate
SMILES: O([C@H]1[C@]2([C@]([C@@H](OC(=O)C)[C@H](OC(=O)C)C=3C([C@]1([C@@H](OC(=O)C(CC)C)CC3C)[H])(C)C)(CC[C@H](OC(=O)C)C2=C)C)[H])C(=O)C
Compound: alpha-Boswellic acid acetate
SMILES: O(C1C(C2C(C3C(C4(C(C5C(CC4)(CCC(C5)(C)C)C)=CC3)C)(CC2)C)(CC1)C)(C)C(O)=O)C(=O)C
Compound: 9,13,15-trihydroxy-5-methyl-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione
SMILES: O1C(CCCC(O)CC(=O)C2=C(CC1=O)C=C(O)C=C2O)C
Compound: (4S,5R)-4-hydroxy-3,3,5-trimethyl-4-[(E,3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxybut-1-enyl]cyclohexan-1-one
SMILES: O[C@]1(C(CC(=O)C[C@H]1C)(C)C)/C=C/[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C
Compound: [(1S,2R,7S,10R,16R,17R,18R,20S)-7-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-16-hydroxy-2,6,6,10,16-pentamethyl-18-[(2R)-3-methylbut-3-en-2-yl]-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-17-yl] acetate
SMILES: O1[C@]23O[C@@]([C@@H](OC(=O)C)C(O)(C3C4[C@]([C@]5(C([C@@]6(C(CC5)C([C@@H](O[C@@H]7OC[C@H](O)[C@H](O[C@@H]8O[C@@H]([C@@H](O)[C@H](O)[C@H]8O)CO)[C@H]7O[C@@H]9O[C@H]([C@H](O)[C@H]9O)CO)CC6)(C)C)C)CC4)C)(C2)C1)C)([C@H](C)C(C)=C)[H]
Compound: ditrans,polycis-undecaprenyl 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/CC\C(C)=C/COP(O)(=O)OP(O)(O)=O
Compound: Juniperoside III
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C(=C(C=CC2)C)C(=O)C)CO
Compound: (1S,4aR,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
SMILES: OC(=O)[C@@]1([C@]2([C@@](C3C(CC2)=CC(CC3)(C)C=C)(CCC1)C)[H])C
Compound: Chloroaureol
SMILES: ClC=1C=C2O[C@]34[C@@]([C@H](CC[C@]3(C(CCC4)(C)C)[H])C)(CC2=CC1O)C
Compound: N-(2-Phenylethyl)tetradecanamide
SMILES: O=C(NCCC1=CC=CC=C1)CCCCCCCCCCCCC
Compound: (3R,5R,6R,7S,9S,10R,13R,17R)-17-((R)-5-Ethoxy-5-oxopentan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triyl triacetate
SMILES: O(C1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC(OCC)=O)C)[H])(CC[C@@]2([C@@]4([C@](C1OC(=O)C)(CC(OC(=O)C)CC4)[H])C)[H])C)[H])[H])C(=O)C
Compound: Methyl 2-ethyl-4-(5-hydroxy-4,5-dimethyl-2-oxooxolan-3-yl)-2-methyl-3-oxobutanoate
SMILES: O1C(O)(C(C(CC(=O)C(CC)(C)C(OC)=O)C1=O)C)C
Compound: 6-Benzyl-3-butan-2-yl-9-(7-hydroxy-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)C)C(=O)NC(C(=O)NC1C(CC)C)CC3=CC=CC=C3
Compound: (R)-3-Amino-4-(4-hydroxyphenyl)butanoic acid
SMILES: OC(=O)C[C@H](N)CC1=CC=C(O)C=C1
Compound: 3-Amino-4-(4-hydroxyphenyl)butyric Acid
SMILES: OC(=O)CC(N)CC1=CC=C(O)C=C1
Compound: 12b-O-[Deca-2Z,4E-dienoyl]-13a-isobutyl-5-ene-7-oxo-4b-phorbol
SMILES: O(C12C(C1(C)C)C3[C@](O)([C@H]([C@H]2OC(=O)\C=C/C=C/CCCCC)C)C4[C@](O)(C=C(C3=O)CO)C(=O)C(=C4)C)C(=O)C(C)C
Compound: 4-amino-4-deoxychorismic acid
SMILES: N[C@@H]1C=CC(=C[C@H]1OC(=C)C(O)=O)C(O)=O
Compound: (1'S,2'R)-LL-P880gamma
SMILES: O[C@H](CCC)[C@H](O)C=1OC(=O)C=C(OC)C1
Compound: Methyl 4-(6,8-dihydroxy-3-methyl-1-oxoisochromen-7-yl)-2,4-dimethoxybutanoate
SMILES: O(C(CC(OC)C(OC)=O)C=1C(O)=C2C(=CC1O)C=C(OC2=O)C)C
Compound: (2E,6E,12E)-19-(2-Amino-2-oxoethyl)-9,11-dihydroxy-8-methoxy-10,12,14-trimethyl-15-oxohenicosa-2,6,12-trienedioic acid
SMILES: OC(C(C(O)/C(=C/C(C(=O)CCCC(CC(=O)N)CC(O)=O)C)/C)C)C(OC)/C=C/CC/C=C/C(O)=O
Compound: (4E,6E)-3-(4-Formylanilino)-8-hydroxyocta-4,6-dienoic acid
SMILES: OC(=O)CC(NC1=CC=C(C=C1)C=O)/C=C/C=C/CO
Compound: (1S,2S,12S)-3,11-dihydroxy-1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-one
SMILES: O1[C@@]2([C@]3([C@@]4(C(OC2CC3O)C=C(C(=O)C4O)C)C)C)C1
Compound: (4As,6aS,6bR,10R,11R,12aR)-10,11-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]1C(C2[C@@](C3[C@]([C@]4(C(C5[C@@](CC4)(CCC(C5)(C)C)C(O)=O)=CC3)C)(CC2)C)(C[C@H]1O)C)(C)C
Compound: Methyl 3-(3,4-dihydroxy-2,2-dimethyl-1-oxo-3aH-imidazo[1,2-a]indol-4-yl)-2-(4-oxoquinazolin-3-yl)propanoate
SMILES: OC1(C2N(C=3C1=CC=CC3)C(=O)C(N2O)(C)C)CC(N4C(=O)C=5C(N=C4)=CC=CC5)C(OC)=O
Compound: Sachaliside
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC/C=C/C2=CC=C(O)C=C2)CO
Compound: methyl 2-(1,8-dihydroxy-4a,8-dimethyl-5-oxo-2,3,4,8a-tetrahydro-1H-naphthalen-2-yl)propanoate
SMILES: OC1C2C(CCC1C(C)C(OC)=O)(C(=O)C=CC2(O)C)C
Compound: (12E)-7,7,12,16,17-pentamethyl-19-(2-methylpropyl)-6,8-dioxa-20-azatetracyclo[12.7.0.01,18.05,9]henicosa-12,15-diene-2,21-dione
SMILES: O=C1NC(C2C31C(C=C(C2C)C)C=C(CCC4OC(OC4CCC3=O)(C)C)C)CC(C)C
Compound: UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine
SMILES: C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCC[C@@H](N)C(O)=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](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]1NC(C)=O)C(O)=O)C(O)=O
Compound: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,6aS,6bR,9R,10R,11S,12aR)-2-formyl-11-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES: O([C@@H]1[C@](C2[C@@](C3[C@]([C@]4(C(C5[C@@](CC4)(CCC(C5)(C)C=O)C(O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO)=O)=CC3)C)(CC2)C)(C[C@@H]1O)C)(CO)C)[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O
Compound: N-Tert-butyl-2-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
SMILES: S(CC(NC(=O)C1=C(C(O)=CC=C1)C)C(O)CN2CC3C(CC2C(=O)NC(C)(C)C)CCCC3)C4=CC=CC=C4
Compound: 3-Pyroglutamylthiazolidine-4-carboxylic acid
SMILES: S1CC(N(C(=O)C2NC(=O)CC2)C1)C(O)=O
Compound: 10-Hydroxy-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-23-one
SMILES: O1C23C(C4(C(C5(C(CC4)C(C(O)CC5)(C)C)C)C=C2)C)(CCC6(C3C(C(CC6)C)C)C1=O)C
Compound: Tris(2-ethylhexyl) phosphate
SMILES: P(OCC(CCCC)CC)(OCC(CCCC)CC)(OCC(CCCC)CC)=O
Compound: N-Fructosyl alliin-H2O
SMILES: S(=O)(CC(N\C=C/1\OCC(O)C(O)C1O)C(O)=O)/C=C/C
Compound: 5-[5-(Acetyloxymethyl)-1,2,4a-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoic acid
SMILES: O=C1CC2C(C(CCC2(C(=C1)COC(=O)C)C)C)(CCC(CC(O)=O)C)C
Compound: 1-(4-hydroxy-2,6-dimethyl-5,6-dihydropyridin-3-yl)ethanone
SMILES: CC1CC(O)=C(C(C)=O)C(C)=N1
Compound: 2-((4R)-4-((3R,5R,9S,10S,13R,14S,17R)-3-Hydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-methylpentanamido)ethane-1-sulfonic acid
SMILES: S(O)(=O)(=O)CCN(C(=O)CC[C@H]([C@@]1([C@@]2([C@]([C@]3([C@@]([C@@]4([C@](CC3)(C[C@H](O)CC4)[H])C)(CC2)[H])[H])(CC1)[H])C)[H])C)C
Compound: Putative (3-hydroxyheptadecanoyl)lysine
SMILES: OC(CCCCCCCCCCCCCC)CC(=O)NC(CCCCN)C(O)=O
Compound: isoscoparin
SMILES: COc1cc(ccc1O)-c1cc(=O)c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1
Compound: 2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-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]-3-phenylpropanoic acid
SMILES: O[C@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC(=O)NC(CC4=CC=CC=C4)C(O)=O)C)[H])(CC[C@@]2([C@@]5([C@](C1)(C[C@H](O)CC5)[H])C)[H])C)[H])[H]
Compound: 2'-Deoxy-5-(hydroxymethyl)cytidine
SMILES: O1C(N2C=C(C(=NC2=O)N)CO)CC(O)C1CO
Compound: (5E)-4,7,8-Trihydroxy-2-(2-hydroxypentyl)-9,9-dimethyl-3,4,7,8-tetrahydro-2H-oxecin-10-one
SMILES: O1C(CC(O)CCC)CC(O)C=CC(O)C(O)C(C1=O)(C)C
Compound: [(2R,3R,4S,5S)-3,4-bis(3-methylbutanoyloxy)-5-(3-methylbutanoyloxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl 3-methylbutanoate
SMILES: O1[C@@](O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)([C@@H](OC(=O)CC(C)C)[C@H](OC(=O)CC(C)C)[C@H]1COC(=O)CC(C)C)COC(=O)CC(C)C
Compound: Methyl 2-amino-3-(4-hydroxyphenyl)propanoate
SMILES: O(C(=O)C(N)CC1=CC=C(O)C=C1)C
Compound: 8-Ethylidene-15-(1-hydroxypropan-2-yl)-17-methyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,12-trioxatricyclo[12.2.1.04,9]heptadec-4-ene-3,11-dione
SMILES: O1C2C(C(C(C2)C(CO)C)COC(=O)CC3C(C1=O)=COC(OC4OC(C(O)C(O)C4O)CO)C3=CC)C
Compound: 3-(2,4-Dihydroxypentyl)-6,8-dimethoxyisochromen-1-one
SMILES: OC(CC(O)C)CC=1OC(=O)C=2C(C1)=CC(OC)=CC2OC
Compound: Methyllycaconitine Perchlorate, Delphinium sp.
SMILES: OC12C3N(CC4(C(C3(C5C6C1(O)CC(OC)C(C5)C6OC)C(OC)CC4)C2OC)COC(=O)C=7C(N8C(=O)C(CC8=O)C)=CC=CC7)CC
Compound: Leptosin A_130037
SMILES: S1S[C@@]2(N(C(=O)[C@@]13N([C@]4(NC=5C([C@@]4([C@]67[C@](N8[C@]9(SSSS[C@](N(C9=O)C)(C8=O)CO)[C@H]6O)(NC=%10C7=CC=CC%10)[H])[C@@H]3O)=CC=CC5)[H])C2=O)C)C(C)C
Compound: LL P880 beta
SMILES: O1[C@]([C@@H](O)[C@H](O)CCC)(CC(OC)=CC1=O)[H]
Compound: (6R,6As,6bR,7aS,10R,10aS,12bR)-10-(furan-3-yl)-4,4,6a,10a,12b-pentamethyl-3,8-dioxo-3,4,4a,5,6,6a,7a,8,10,10a,11,12,12a,12b-tetradecahydronaphtho[2,1-f]oxireno[d]isochromen-6-yl acetate
SMILES: O1[C@@]23[C@]4(C([C@@]5(C(C[C@H]4OC(=O)C)C(C(=O)C=C5)(C)C)C)CC[C@]2([C@@H](OC(=O)[C@@]13[H])C=6C=COC6)C)C
Compound: 2-[(4-Aminobenzoyl)amino]pentanedioic acid
SMILES: OC(=O)C(NC(=O)C1=CC=C(N)C=C1)CCC(O)=O
Compound: [5-Acetyloxy-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-8-yl] acetate
SMILES: O(C1C2(C(C3(C(C(C(OC(=O)C)CC3)(C)C)C1)C)CCC4(C2=CC(OC4C=5C=COC5)=O)C)C)C(=O)C
Compound: 5-Chloro-2,4-dihydroxy-6-methyl-3-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzaldehyde
SMILES: ClC1=C(O)C(CC=C(CCC=C(CCC=C(C)C)C)C)=C(O)C(=C1C)C=O
Compound: Methyl 4a-hydroxy-7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate
SMILES: O(C1OC=C(C2(O)C1C(=CC2)CO)C(OC)=O)C3OC(C(O)C(O)C3O)CO
Compound: [(2R)-1,1,2,3,3-Pentadeuterio-1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] (Z)-octadec-9-enoate
SMILES: P(OC([C@](OC(=O)CCCCCCC/C=C\CCCCCCCC)(C(OC(=O)CCCCCCCCCCCCCCCC)([2H])[2H])[2H])([2H])[2H])(OCC(O)CO)(O)=O
Compound: (6R)-6-[(3R,5S,7R,10S,13R)-3,7-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]-2-methylheptanoic acid
SMILES: OC1C2C3[C@@](C(CC3)[C@@H](CCCC(C)C(O)=O)C)(CCC2[C@@]4([C@](C1)(C[C@H](O)CC4)[H])C)C
Compound: 2-[(2E)-2-(2,6-Dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene)ethylidene]azaniumyl-4-hydroxy-4-oxobutanoate
SMILES: OC(=O)C1NC(=C\C(\C1)=C\C=[NH+]\C(CC(O)=O)C([O-])=O)C(O)=O
Compound: 1-Palmitoyl-2-oleoylglycero-3-phosphoglycerol
SMILES: P(OCC(OC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)(OCC(O)CO)(O)=O
Compound: Noroxopluviine
SMILES: O=C1[C@@]2([C@@]3(N(CCC3=CC1)CC=4C2=CC(OC)=C(O)C4)[H])[H]
Compound: L-iditol
SMILES: OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO
Compound: [(2S,3S,4S)-4,6-Diamino-3-hydroxy-1-[[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]amino]-1,6-dioxohexan-2-yl] dihydrogen phosphate
SMILES: P(O[C@H](C(=O)N[C@H]([C@]1(OC(=O)C2=C(C1)C=CC=C2O)[H])CC(C)C)[C@@H](O)[C@@H](N)CC(=O)N)(O)(O)=O
Compound: (1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(2S,3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione
SMILES: O1[C@]2([C@@H]([C@@H](O[C@@H]3O[C@@H](C[C@H](N(C)C)[C@H]3O)C)[C@](O)(C[C@H](C(=O)[C@@H]([C@@H](O)[C@](O)([C@H](OC(=O)[C@@]2(COC14O[C@H]([C@H](O)[C@](OC)(C4)C)C)[H])CC)C)C)C)C)C)[H]
Compound: Eudesobovatol B
SMILES: O([C@]1([C@]2([C@@](CC[C@](C2)(C(O)(C)C)[H])(CCC1)C)[H])C)C=3C(OC4=CC=C(C=C4)CC=C)=CC(=CC3O)CC=C
Compound: Theobromine-d6
SMILES: O=C1NC(=O)N(C=2N=CN(C21)C([2H])([2H])[2H])C([2H])([2H])[2H]
Compound: 2-Amino-9-(2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-3H-purin-6-one
SMILES: P1(OC2C(OC(N3C=4N=C(NC(=O)C4N=C3)N)C2O)CO1)(O)=O
Compound: 2,4-Dihydroxypyridine
SMILES: OC1=CC(=O)NC=C1
Compound: Guanosine, 1-methyl-
SMILES: O1C(N2C=3N=C(N(C(=O)C3N=C2)C)N)C(O)C(O)C1CO
Compound: Glycine, N-(carboxymethyl)-N-(2-hydroxyethyl)-, disodium salt
SMILES: [Na+].[Na+].OCCN(CC([O-])=O)CC([O-])=O
Compound: 2,3,4,5,6-Pentahydroxycyclohexyl hexopyranoside
SMILES: O(C1C(O)C(O)C(O)C(O)C1O)C2OC(C(O)C(O)C2O)CO
Compound: PE(16:1(9Z)/18:3(9Z,12Z,15Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCC/C=C\CCCCCC)(OCCN)(O)=O
Compound: penicillin N
SMILES: [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CCC[C@@H](N)C(O)=O)C(O)=O
Compound: (Z)-7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(E)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide
SMILES: O[C@@H]1[C@@H]([C@H]([C@H](O)C1)/C=C/C(O)CCC2=CC=CC=C2)C/C=C\CCCC(=O)NCC
Compound: (4,6-Dimethylpyrimidin-5-yl)-[4-[(3S)-4-[(1R)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone;2-hydroxybutanedioic acid
SMILES: FC(F)(F)C1=CC=C([C@@H](N2[C@H](CN(C3(CCN(CC3)C(=O)C=4C(=NC=NC4C)C)C)CC2)C)COC)C=C1.OC(CC(O)=O)C(O)=O
Compound: Cotarninium
SMILES: O1C=2C(OC)=C3C(CC[N+](=C3)C)=CC2OC1
Compound: 8-(3-((1-Ethoxy-2-methyl-1-oxopropan-2-yl)oxy)phenyl)octanoic acid
SMILES: O(C(C)(C)C(OCC)=O)C=1C=C(CCCCCCCC(O)=O)C=CC1
Compound: Fuzhuanin B
SMILES: O1[C@@]2([C@@](O)(CC(O[C@@]2(CC=3C1=CC(O)=CC3O)[H])=O)C)[H]
Compound: 12b-O-[Octa-2Z,4E-dienoyl]-13_-isobutyroyloxy-4b-deoxyphorbol
SMILES: O([C@@]12[C@@](C1(C)C)([C@]3([C@](O)([C@@H]([C@H]2OC(=O)\C=C/C=C/CCC)C)[C@]4([C@](CC(=C3)CO)(C(=O)C(=C4)C)[H])[H])[H])[H])C(=O)C(C)C
Compound: 2,4-Dihydroxy-3-[(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrienyl]-6-(hydroxymethyl)benzaldehyde
SMILES: OC=1C(C\C=C(\CC\C=C(\CCC=C(C)C)/C)/C)=C(O)C=C(C1C=O)CO
Compound: 6,18-Bis(1-hydroxy-3-methylbut-2-enyl)-11,22-dimethyl-5,10,17,21-tetraoxaheptacyclo[11.7.2.02,8.02,12.04,6.014,20.016,18]docosa-8,14(20)-diene-3,7,15,19-tetrone
SMILES: O1C2C34C(C(C5=C2C(=O)C6(OC6C5=O)C(O)C=C(C)C)C1C)C(OC=C3C(=O)C7(OC7C4=O)C(O)C=C(C)C)C
Compound: Methyl (1R,4aS,8S,8aS)-3-methoxy-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate
SMILES: O1[C@@H]([C@@]2([C@](CC1OC)(C(=CO[C@H]2O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO)C(OC)=O)[H])[H])C
Compound: 1,8,10-Trihydroxy-3-methoxy-6-methyl-10-(3-methylbut-2-enyl)anthracen-9-one
SMILES: OC1(C2=C(C(=O)C3=C1C=C(OC)C=C3O)C(O)=CC(=C2)C)CC=C(C)C
Compound: 16,17-didehydroprogesterone
SMILES: [H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=CC[C@@]21[H])C(C)=O
Compound: 7-Hydroxy-2,6,6,10,14-pentamethyl-11,13-dioxatetracyclo[8.8.0.02,7.012,17]octadec-12(17)-ene-3,16-dione
SMILES: OC12C(C3C(OC=4OC(CC(=O)C4C3)C)(CC1)C)(C(=O)CCC2(C)C)C
Compound: (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-oct-1-en-3-yloxyoxane-3,4,5-triol
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC(CCCCC)C=C)CO[C@@H]2OC[C@@](O)([C@H]2O)CO
Compound: 5-Hydroxy-4-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILES: O1C2(C1C(O)C(=CC2=O)C)C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C
Compound: 4-Methoxy-6-[2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]-1,3-benzodioxole
SMILES: O1C=2C=C(CCC3=CC=C(OCC=C(C)C)C=C3)C=C(OC)C2OC1
Compound: (2s,3s)-3,5,7-Trihydroxy-6-methyl-2-(3,4,5-trihydroxyphenyl)chroman-4-one
SMILES: O1[C@H]([C@H](O)C(=O)C2=C1C=C(O)C(=C2O)C)C3=CC(O)=C(O)C(O)=C3
Compound: (2R)-5,8-Dihydroxy-2-(2-hydroxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one
SMILES: O1[C@](CC(=O)C2=C1C(O)=C(OC)C=C2O)(C=3C(O)=CC=CC3)[H]
Compound: 2,4,6-Trihydroxy-5-[1-(4-hydroxy-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-yl)-3-methylbutyl]benzene-1,3-dicarbaldehyde
SMILES: OC1(C2C(C3C(C3CC1)(C)C)C(CC2)(C(CC(C)C)C4=C(O)C(=C(O)C(=C4O)C=O)C=O)C)C
Compound: 5-[(E)-5-hydroxy-3-(hydroxymethyl)pent-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(/CO)=C\CO)(CCC1)C)C
Compound: 16,17-Dihydroxy-7-kauranone
SMILES: OC1(C2CC3(C(C4(C(C(CCC4)(C)C)CC3=O)C)CC2)C1)CO
Compound: (E)-2-(Hydroxymethyl)-3-[(3aalpha)-3-oxo-5beta-isopropyl-7aalpha-hydroxyoctahydroisobenzofuran-4alpha-yl]acrylic acid
SMILES: O1C[C@@]2(O)[C@]([C@@H]([C@H](CC2)C(C)C)/C=C(\CO)/C(O)=O)(C1=O)[H]
Compound: alpha-D-mannose 1-phosphate
SMILES: OC[C@H]1O[C@H](OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O
Compound: Pentalenolactone O
SMILES: O1C[C@@]2(C3([C@@]([C@@H](C(=C3)C)C)(C=C2C(O)=O)[H])[C@](O)(C1=O)CO)[H]
Compound: 7-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(CCC(O)CC=CC1=O)C)C)C
Compound: 6-(2,3-dihydroxy-3-methylbutoxy)-4-methoxy-5-methyl-2,3-dihydroisoindol-1-one
SMILES: O(CC(O)C(O)(C)C)C1=C(C(OC)=C2C(=C1)C(=O)NC2)C
Compound: 1-O-methyl 4-O-[[(5R,9S,13S)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methyl] butanedioate
SMILES: O(C[C@]1(C2[C@](C3C4(C[C@](CC3)(C=C4)C)CC2)(CCC1)C)C)C(=O)CCC(OC)=O
Compound: Pagoside
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC\C=C/2\C(OC(=O)/C=C/C3=CC=C(O)C=C3)CC(=C2C(O)=O)C)CO
Compound: (E)-3-(1a,4-dimethyl-3,3a,4,5,6,7-hexahydro-2H-indeno[1,7a-b]oxiren-7-yl)-2-methylprop-2-enoic acid
SMILES: O1C23C1(CCC2C(CCC3/C=C(\C)/C(O)=O)C)C
Compound: Dtxsid10904222
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OCCC2=CC=C(OC)C=C2)CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O
Compound: 2-(hydroxymethyl)-6-(6-hydroxy-6-methyl-3-propan-2-ylcyclohex-3-en-1-yl)oxyoxane-3,4,5-triol
SMILES: O(C1C(O)(CC=C(C1)C(C)C)C)C2OC(C(O)C(O)C2O)CO
Compound: [(E,2R)-2-[(8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-6-methyl-3-oxohept-4-en-2-yl] acetate
SMILES: O[C@H]1[C@@]([C@@]2([C@]([C@]3([C@@](C(=O)C2)([C@]4(C(=CC3)C(C(=O)C(O)=C4)(C)C)[H])C)[H])(C1)C)C)([C@](OC(=O)C)(C)C(=O)/C=C/C(O)(C)C)[H]
Compound: Polygalatenoside A
SMILES: O([C@@H]1[C@@H](O)[C@H](O)[C@H](OC1)CO)[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)COC(=O)C3=CC=CC=C3
Compound: 2-amino-5-oxocyclohex-1-enecarbonyl-CoA
SMILES: CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=C(N)CCC(=O)C1
Compound: (3S)-5-[(1R,2R,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid
SMILES: O[C@]1([C@@H]([C@@]2(C(C(CCC2)(C)C)CC1)C)CC[C@@H](CC(O)=O)C)C
Compound: (2R,3S,4S,5R,6R)-2-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[3-hydroxy-3-(hydroxymethyl)-4-methylpentoxy]oxane-3,4,5-triol
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OCCC(O)(C(C)C)CO)CO[C@H]2OC[C@@](O)([C@H]2O)CO
Compound: (1R,4aR)-6-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid
SMILES: OC1CC2[C@@]3(C([C@](CCC3)(C)C(O)=O)CC=C2C=C1C(C)C)C
Compound: 3a-hydroxy-3-(hydroxymethyl)-1,1,3,5-tetramethyl-2,4,5,6,7,7a-hexahydroindene-4-carboxylic acid
SMILES: OC12C(C(CC1(CO)C)(C)C)CCC(C2C(O)=O)C
Compound: Antibiotic 170t
SMILES: O1[C@@]2(CC[C@]1([C@@H](C(O[C@H](C[C@]3(O[C@](CC3)([C@H](C(O[C@@H](C[C@@]4(O[C@@](CC4)([C@@H](C(O[C@H](C[C@]5(O[C@](CC5)([C@H](C(O[C@@H](C2)CC)=O)C)[H])[H])C)=O)C)[H])[H])CC)=O)C)[H])[H])C)=O)C)[H])[H]
Compound: (1S,2R,3R,6S,7R,8S,11S,14S,15S,18R)-18-hydroxy-5,6,15-trimethyl-8-(2-methylpropyl)-19-oxa-9-azapentacyclo[13.3.1.02,14.03,11.07,11]nonadec-4-ene-10,12-dione
SMILES: O1[C@@]2([C@@]3([C@@]([C@@]4([C@]5([C@]([C@@H](NC5=O)CC(C)C)([C@@H](C(=C4)C)C)[H])C(=O)C3)[H])([C@]1([C@H](O)CC2)[H])[H])[H])C
Compound: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(1,4,13-trihydroxy-12,12-dimethyl-6-propan-2-yl-5-tricyclo[9.4.0.03,8]pentadeca-3,5,7-trienyl)oxy]oxane-3,4,5-triol
SMILES: OC12C(C(C(O)CC1)(C)C)CCC=3C(C2)=C(O)C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)=C(C3)C(C)C
Compound: 2-[4a-formyl-5-(hydroxymethyl)-1,2-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]acetic acid
SMILES: O=CC12C(C(C(CC1)C)(CC(O)=O)C)CCC=C2CO
Compound: (1S,3R,4S,8S,10R)-3,10-dihydroxy-6,13-bis[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-1,4,8,11-tetramethyl-2,9-dioxapentacyclo[8.4.0.03,8.04,14.07,11]tetradecane-5,12-dione
SMILES: O1[C@@]2([C@@]3(O[C@@]4([C@@]1(O)C5(C2C(C(=O)[C@@]3(C4C(C5=O)=C(O)/C=C/C=C/C)C)=C(O)/C=C/C=C/C)C)C)O)C
Compound: methyl 3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-8-hydroxy-6a,8-dimethyl-6-oxo-9,9a-dihydrofuro[2,3-h]isochromene-9-carboxylate
SMILES: O1C2(C(C(C1(O)C)C(OC)=O)C=3C(=CC2=O)C=C(OC3)/C=C/C(=C/C(CC)C)/C)C
Compound: N-acetyl-D-galactosamine 6-phosphate
SMILES: CC(=O)N[C@H]1C(O)O[C@H](COP(O)(O)=O)[C@H](O)[C@@H]1O
Compound: [(3S,10R,13R,14R,17R)-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-8,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate
SMILES: O[C@@]12[C@@]([C@H](CC1)C=3COC(=O)C3)(CCC4C2(O)CC(OC(=O)C)C=5[C@@]4(CC[C@H](O[C@@H]6O[C@@H]([C@H](O)[C@H](OC)[C@H]6O)C)C5)C)C
Compound: (1R,4aS,5R,8aS)-5-(5-hydroxy-3-methylpentyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
SMILES: OC(=O)[C@]1([C@@]2([C@]([C@@H](C(CC2)=C)CCC(CCO)C)(CCC1)C)[H])C
Compound: (9E)-4-Methoxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,18-dione
SMILES: O=C1NC(C2C31C(C=C(C2C)C)C=C(CCCCC(OC)CC3=O)C)CC(C)C
Compound: 7-[(1R,3R,5S)-3,5-Dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
SMILES: O[C@@H]1[C@@H](C([C@H](O)C1)/C=C/[C@@H](O)CCCCC)CCCCCCC(O)=O
Compound: [(1S,6R,10S,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-14-[(E)-2-methylbut-2-enoyl]oxy-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-methylbutanoate
SMILES: O([C@@]12C(C1(C)C)[C@]3([C@](O)([C@@H]([C@H]2OC(=O)/C(/C)=C/C)C)C4[C@](O)(CC(=C3)CO)C(=O)C(=C4)C)[H])C(=O)C(CC)C
Compound: 2-Hydroxy-3-(1H-indol-3-yl)butanoic acid
SMILES: OC(C(C=1C=2C(NC1)=CC=CC2)C)C(O)=O
Compound: (3R,3aS,6E,9S,10E,11aS)-3,6,10-trimethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
SMILES: O1[C@]2([C@]([C@H](C1=O)C)(CCC(=CC[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO)C(=C2)C)C)[H])[H]
Compound: Myricanol
SMILES: OC1CCCCC2=CC(C=3C=C(CC1)C=CC3O)=C(OC)C(OC)=C2O
Compound: 2-[(4S,5S,5aS,9aS)-4-methoxy-6,6,9a-trimethyl-5-[(2E,4E,6E)-octa-2,4,6-trienoyl]oxy-1-oxo-4,5,5a,7,8,9-hexahydro-3H-benzo[e]isoindol-2-yl]pentanedioic acid
SMILES: O([C@H]1[C@@]2([C@](CCCC2(C)C)(C3=C([C@@H]1OC)CN(C3=O)C(CCC(O)=O)C(O)=O)C)[H])C(=O)/C=C/C=C/C=C/C
Compound: (1S,4As,5R)-5-[2-(3-Furyl)ethyl]-1,4a-dimethyl-6-methylenedecahydro-1-naphthalenecarboxylic acid
SMILES: OC(=O)[C@@]1(C2[C@]([C@@H](C(CC2)=C)CCC=3C=COC3)(CCC1)C)C
Compound: benzylpenicillin
SMILES: N12C([C@H]([C@]1(SC([C@@H]2C(O)=O)(C)C)[H])NC(CC3=CC=CC=C3)=O)=O
Compound: Talwin
SMILES: OC1=CC=2C3(C(C(N(CC3)CC=C(C)C)CC2C=C1)C)C
Compound: (3beta,6alpha,19alpha)-3,6,19-Trihydroxy-12-ursen-28-oic acid
SMILES: OC1C2C(C3C(C4(C(C5C(CC4)(CCC(C5(O)C)C)C(O)=O)=CC3)C)(C1)C)(CCC(O)C2(C)C)C
Compound: 2-[[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3,7-dimethylocta-2,6-dienoxy)oxane-3,4,5-triol
SMILES: O1C(C(O)C(O)C(O)C1OCC=C(CCC=C(C)C)C)COC2OC(C(O)C2O)CO
Compound: 3,4,12,13,15,16-Hexahydroxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-6-en-11-one
SMILES: O1C2C3(C(C4(C(C2)=C(CC(O)C4O)C)C)C(O)C(O)C(C3(O)C(O)C1=O)C)C
Compound: MCULE-8074264815
SMILES: O([C@H]1C[C@@]2(C3[C@]([C@]4(C([C@]5([C@@](CC4)(CCC(C5)(C)C)C(O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)CO)CO[C@@H]8O[C@@H]([C@@H](O[C@@H]9O[C@@H]([C@@H](O)[C@H](O)[C@H]9O)C)[C@H](O)[C@H]8O)CO)=O)[H])=CC3)C)(CCC2[C@]([C@H]1O)(C)C(O)=O)C)C)C(=O)C
Compound: N-Dodecanoyl-DL-homoserine lactone
SMILES: O1CCC(NC(=O)CCCCCCCCCCC)C1=O
Compound: Catharanthine hcl
SMILES: O(C(=O)C12C3N(CC(C1)C=C3CC)CCC4=C2NC=5C4=CC=CC5)C
Compound: 2-(3,4-dihydroxyphenyl)-5-hydroxychromen-7-one
SMILES: O1C(C2=CC(O)=C(O)C=C2)=CC=C3C1=CC(=O)C=C3O
Compound: Lycopene-5,6-diol
SMILES: OC(CCC=C(C)C)(C(O)/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/CCC=C(C)C)\C)\C)\C)C
Compound: N-Fructosyl gamma-glutamyl-S-methylcysteine
SMILES: S(CC(NC(=O)CCC(NCC1(OCC(O)C(O)C1O)O)C(O)=O)C(O)=O)C
Compound: CoM-S-S-CoB
SMILES: C[C@@H](OP(O)(O)=O)[C@H](NC(=O)CCCCCCSSCCS(O)(=O)=O)C(O)=O
Compound: (6E,8E)-2-aminooctadeca-6,8-diene-1,3,4-triol
SMILES: OC(C(O)C/C=C/C=C/CCCCCCCCC)C(N)CO
Compound: 2-Amino-6-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]hexanoic acid
SMILES: OC(=O)C(N)CCCCNC(=O)C=CC1=CC(O)=C(O)C=C1
Compound: 2'-Methoxyformonetin
SMILES: O1C2=C(C(=O)C(C3=C(OC)C=C(OC)C=C3)=C1)C=CC(O)=C2
Compound: 2-(2-Hydroxybut-3-en-2-yl)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-4,5-diol
SMILES: O1C2(C(C3(C(C(CCC3)(C)C)C(O)C2O)C)CC1C(O)(C)C=C)C
Compound: Isopropylidenylacetyl-marmesin
SMILES: O1C(C(OC(=O)C=C(C)C)(C)C)CC2=C1C=C3OC(=O)C=CC3=C2
Compound: 2-(3,7-Dimethylocta-2,6-dienyl)-3-methoxy-5-(2-phenylethyl)phenol
SMILES: O(C=1C(CC=C(CCC=C(C)C)C)=C(O)C=C(CCC2=CC=CC=C2)C1)C
Compound: 2-[1-[1-hydroxy-10,13-dimethyl-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
SMILES: OC1C2(C3C(C4C(C(CC4)C(C5OC(=O)C(=C(C5)C)C)C)(CC3)C)CC=C2CC(OC6OC(C(O)C(O)C6O)COC7OC(C(O)C(O)C7O)CO)C1)C
Compound: 4-(2-Nitroethyl)phenyl primeveroside
SMILES: O1C(C(O)C(O)C(O)C1OC2=CC=C(C=C2)CC[N+]([O-])=O)COC3OCC(O)C(O)C3O
Compound: Cardol diene
SMILES: OC1=CC(CCCCCCCC=CCC=CCCC)=CC(O)=C1
Compound: Methyl 2-[13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-5,15-dioxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]-2-hydroxyacetate
SMILES: O1C23C(CCC(C4(C1CC(=O)C(C4C(O)C(OC)=O)(C)C)C)C2=C)(C(OC(=O)C3)C=5C=COC5)C
Compound: hyponitrite(2-)
SMILES: [O-]N=N[O-]
Compound: 3alpha,6beta,12alpha-Trihydroxy-5beta-cholan-24-oic Acid
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@]([C@H](O)C3)(C[C@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCC(O)=O)C)[H])[H])C
Compound: Cysteine conjugated chenodeoxycholic acid
SMILES: SCC(NC(=O)CC[C@H]([C@@]1([C@@]2([C@]([C@]3([C@@]([C@@]4([C@](C[C@H]3O)(C[C@H](O)CC4)[H])C)(CC2)[H])[H])(CC1)[H])C)[H])C)C(O)=O
Compound: (3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-((R)-7-Acetoxy-6-(acetoxymethyl)heptan-2-yl)-12-hydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7-diyl diacetate
SMILES: O[C@@H]1C2([C@]([C@]3([C@@](C4([C@@](C[C@H]3OC(=O)C)(C[C@H](OC(=O)C)CC4)[H])C)(C1)[H])[H])(CC[C@@H]2C(CCCC(COC(=O)C)COC(=O)C)C)[H])C
Compound: (3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-((2R)-6,7-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)[H])C)(C1)[H])[H])(CC[C@@H]2C(CCCC(O)(CO)C)C)[H])C
Compound: (7R,9S,10R,13R,14S,17R)-7-Hydroxy-17-((R)-5-hydroxypentan-2-yl)-10,13-dimethyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one
SMILES: O[C@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCCO)C)[H])(CC[C@@]2([C@@]4(C(C1)=CC(=O)C=C4)C)[H])C)[H])[H]
Compound: Sarcophytol A
SMILES: O[C@@H]1C(C(C)C)=CC=C(CCC=C(CCC=C(C1)C)C)C
Compound: ((4R)-4-((3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-Trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl)valine
SMILES: S(O)(=O)(=O)CCC(NC(=O)CC[C@H]([C@@]1([C@@]2([C@]([C@]3([C@@]([C@@]4([C@](C[C@H]3O)(C[C@H](O)CC4)[H])C)(CC2)[H])[H])(CC1)[H])C)[H])C)C(O)=O
Compound: Serine conjugated chenodeoxycholic acid
SMILES: O[C@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC(=O)NC(CO)C(O)=O)C)[H])(CC[C@@]2([C@@]4([C@](C1)(C[C@H](O)CC4)[H])C)[H])C)[H])[H]
Compound: 3alpha,7alpha,15alpha-Trihydroxy-5beta-cholane-24-oic acid methyl ester
SMILES: O[C@@H]1[C@@]2([C@@]([C@](C1)([C@@H](CCC(OC)=O)C)[H])(CC[C@]3([C@]2([C@H](O)C[C@]4([C@@]3(CC[C@@H](O)C4)C)[H])[H])[H])C)[H]
Compound: 3-(1H-Indol-3-ylmethyl)-6-methyl-2,5-piperazinedione
SMILES: O=C1NC(C(=O)NC1CC=2C=3C(NC2)=CC=CC3)C
Compound: citrulline
SMILES: NC(CCCNC(N)=O)C(O)=O