MonarchInit/C3PO huggingface dataset:
Compound: 1-((2S,3S,4R,5S)-3,4-Dihydroxy-5-(hydroxymethyl)-tetrahydrofuran-2-yl)-5-methyl-2-thioxo-2,3-dihydropyrimidin-4(1H)-one
SMILES: S=C1N(C2OC(C(O)C2O)CO)C=C(C(=O)N1)C
Compound: D-Lysergic acid N,N-diethylamide
SMILES: O=C(N(CC)CC)C1CN(C2C(C3=C4C(C2)=CNC4=CC=C3)=C1)C
Compound: Pericyclivine-N-oxide
SMILES: [O-][N@@+]12[C@@]3([C@H]([C@@](C[C@]1(C=4NC=5C(C4C3)=CC=CC5)[H])(/C(/C2)=C\C)[H])C(OC)=O)[H]
Compound: 2,4-Bis(3-methylbut-2-enyl)-5-pentylbenzene-1,3-diol
SMILES: OC1=C(C(CCCCC)=CC(O)=C1CC=C(C)C)CC=C(C)C
Compound: Hibiscetin heptamethyl ether
SMILES: O1C2=C(C(=O)C(OC)=C1C3=CC(OC)=C(OC)C(OC)=C3)C(OC)=CC(OC)=C2OC
Compound: (2R,3S,4S,5R,6S)-2-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(4-hydroxy-3,5-dimethoxyphenoxy)oxane-3,4,5-triol
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC(OC)=C(O)C(OC)=C2)CO[C@H]3OC[C@@](O)([C@H]3O)CO
Compound: [3-acetyloxy-16-(furan-3-yl)-2,7,7,11,17-pentamethyl-18-(2-methylpropanoyloxy)-5-oxo-6,13-dioxapentacyclo[9.8.0.02,8.012,14.012,17]nonadecan-10-yl] (E)-2-methylbut-2-enoate
SMILES: O1C23C4(C(C5(C(CC4OC(=O)/C(/C)=C/C)C(OC(=O)CC5OC(=O)C)(C)C)C)CC(OC(=O)C(C)C)C2(C(CC13)C=6C=COC6)C)C
Compound: 2-[5-[6-Hydroxy-5,8a-dimethyl-2-methylidene-5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: OC1C(C2C(C(C(CC2)=C)CCC(C)=CCOC3OC(C(O)C(O)C3O)CO)(CC1)C)(COC4OC(C(O)C(O)C4O)CO)C
Compound: O-Methylarmepavine
SMILES: O(C=1C=C2[C@H](N(CCC2=CC1OC)C)CC3=CC=C(OC)C=C3)C
Compound: 6-[6-carboxy-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O(C1C(O)C(O)C(OC1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC=C(O)C=C4)C(O)=O)C5OC(C(O)C(O)C5O)C(O)=O
Compound: N-(4-Aminobutyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide
SMILES: O=C(NCCCCN)C=CC1=CC(O)=C(O)C=C1
Compound: (3R,6R)-6-((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7-Diacetoxy-12-hydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)heptane-1,3-diyl diacetate
SMILES: O[C@@H]1C2([C@]([C@]3([C@@](C4([C@](CC3OC(=O)C)(CC(OC(=O)C)CC4)[H])C)(C1)[H])[H])(CC[C@@H]2C(CCC(OC(=O)C)CCOC(=O)C)C)[H])C
Compound: DL-alpha-Tocopherol acetate
SMILES: O1C(CCCC(CCCC(CCCC(C)C)C)C)(CCC2=C1C(=C(C(OC(=O)C)=C2C)C)C)C
Compound: 7-Ethylguanine
SMILES: O=C1NC(=NC=2N=CN(C21)CC)N
Compound: 3-{[(7-Methoxy-2-oxochromen-4-yl)methyl]methylamino}propanenitrile
SMILES: O1C2=C(C(CN(CCC#N)C)=CC1=O)C=CC(OC)=C2
Compound: methyl (E)-3-[18-acetyloxy-7-(furan-3-yl)-17-hydroxy-1,8,15,15-tetramethyl-5-oxo-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecan-12-yl]prop-2-enoate
SMILES: O1C23C4(C(C5(C(C(O)C4OC(=O)C)C(OC5)(C)C)/C=C/C(OC)=O)CCC2(C(OC(=O)C13)C=6C=COC6)C)C
Compound: (2R,3S,4S,5S,6R)-2-[[7-hydroxy-4-[(Z)-5-hydroxy-3-methylpent-3-enyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: OC1C(C2C(C(C(C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O)CO)C2)=C)CC/C(/C)=C\CO)(CC1)C)(C)C
Compound: 1-[2-[(2-hydroxy-3-phenylpropanoyl)-methylamino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
SMILES: O=C(N1C(CCC1)C(O)=O)C(N(C(=O)C(O)CC2=CC=CC=C2)C)C(C)C
Compound: Microsporin B
SMILES: O=C1N[C@@H](CCCCCC(O)CC)C(=O)N[C@H](C(=O)N[C@H](C(=O)N2[C@@]1(CCCC2)[H])CC3=CC=CC=C3)C
Compound: Quercetin 3-rutinoside 7-galactoside
SMILES: O1C(C(O)C(O)C(O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(OC4OC(C(O)C(O)C4O)CO)C3)C5=CC(O)=C(O)C=C5)COC6OC(C(O)C(O)C6O)C
Compound: Brevicarine
SMILES: N1C2=C(C(CCCCNC)=CN=C2C)C=3C1=CC=CC3
Compound: (9E)-3,6,10-trimethyl-4,6,7,8,11,11a-hexahydrocyclodeca[b]furan-2,5-dione
SMILES: O1C2C(CC(=O)C(CCC=C(C2)C)C)=C(C1=O)C
Compound: 3-(Acetyloxymethyl)-5-[2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]pent-2-enoic acid
SMILES: OCC=1C(C2(C(C(CCC2)(C)C)CC1)C)CCC(COC(=O)C)=CC(O)=O
Compound: Phencomycin
SMILES: O(C(=O)C=1C2=NC=3C(N=C2C=CC1)=C(C=CC3)C(O)=O)C
Compound: (2S,3S,6R)-3-Hydroxy-2-methyl-6-((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)heptanoic acid
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](C[C@H]3O)(C[C@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CC[C@H](O)[C@H](C)C(O)=O)C)[H])[H])C
Compound: Lagochilline
SMILES: O1C2(C3(C(C(C(O)CC3)(CO)C)CCC2C)C)CCC1(CCO)CO
Compound: Psymberin
SMILES: O1[C@@H](C([C@H](O)C[C@]1([C@H](OC)NC(=O)[C@@H](O)[C@@H](OC)CC(C)=C)[H])(C)C)C[C@H](O)[C@H]([C@@]2(OC(=O)C=3C(C2)=C(C(O)=CC3O)C)[H])C
Compound: 5-acetyl-1-benzylpyrrolidin-2-one
SMILES: O=C1N(C(CC1)C(=O)C)CC2=CC=CC=C2
Compound: pacificanone A
SMILES: CC[C@@H](O)[C@@H](C)\C=C(/C)\C=C\[C@@]1(O)[C@H](C)C[C@H](CC)C(=O)[C@H]1C
Compound: (E)-5-(1,2,4a,5-Tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl)-3-methylpent-2-enoic acid
SMILES: O=C1CC2C(C(CCC2(C(=C1)C)C)C)(CC/C(/C)=C/C(O)=O)C
Compound: 6-Oxocativic acid
SMILES: O=C1C2[C@@]([C@@H](CC[C@@H](CC(O)=O)C)C(=C1)C)(CCCC2(C)C)C
Compound: 13-Hydroxy-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one
SMILES: O1C2C(O)(C=3C(OC2)=CC(OC)=C(OC)C3)C(=O)C4=C1C=5CC(OC5C=C4)C(C)=C
Compound: (4S,5R)-N-[3-[(2,3-dihydroxybenzoyl)amino]propyl]-2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxamide
SMILES: O1[C@@H]([C@H](N=C1C2=C(O)C(O)=CC=C2)C(=O)NCCCNC(=O)C3=C(O)C(O)=CC=C3)C
Compound: Isosarcophine
SMILES: O1[C@]2([C@]1(CCC(=CCCC(=C[C@@]3(OC(=O)C(=C3CC2)C)[H])C)C)[H])C
Compound: [5-ethenyl-3-hydroxy-4-(3-hydroxyprop-1-en-2-yl)-2-(3-methoxy-3-oxoprop-1-en-2-yl)-5-methylcyclohexyl] 3,4-dihydroxy-2-methylidenebutanoate
SMILES: O(C1C(C(O)C(C(C1)(C)C=C)C(CO)=C)C(C(OC)=O)=C)C(=O)C(C(O)CO)=C
Compound: 6-[(2E,6E)-4,5-Dihydroxy-4,6-dimethyl-7-(2,4,5-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl)hepta-2,6-dien-2-yl]-4-methoxy-5-methylpyran-2-one
SMILES: O1C2(C1C(OC2C)(C)/C=C(/C(O)C(O)(C)/C=C(/C=3OC(=O)C=C(OC)C3C)\C)\C)C
Compound: 2-(1H-Indol-3-yl)propanoic acid
SMILES: OC(=O)C(C=1C=2C(NC1)=CC=CC2)C
Compound: N(2)-formyl-N(1)-(5-phospho-D-ribosyl)glycinamide
SMILES: O[C@H]1[C@@H](O)C(NC(=O)CNC=O)O[C@@H]1COP(O)(O)=O
Compound: Daphylloside
SMILES: O([C@@H]1OC=C([C@@]2([C@]1(C(=C[C@@H]2O)COC(=O)C)[H])[H])C(OC)=O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO
Compound: Icariside D2
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=C(C=C2)CCO)CO
Compound: (1S,2R,4As,9aS)-1-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-6-(hydroxymethyl)-1,2-dimethyl-3,4a,5,8,9,9a-hexahydro-2H-benzo[7]annulen-4-one
SMILES: O=C1[C@@]2([C@@]([C@]([C@@H](C1)C)(CC/C(/CO)=C/CO)C)(CCC=C(C2)CO)[H])[H]
Compound: 3-Amino-5-methylsulfanylpentanoic acid
SMILES: S(CCC(N)CC(O)=O)C
Compound: 7-Hydroxy-6-methoxydihydroflavonol
SMILES: O1[C@@H]([C@@H](O)C(=O)C=2C1=CC(O)=C(OC)C2)C3=CC=CC=C3
Compound: [(1S,2S,3R,5R,6S,8S)-6-hydroxy-8-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl benzoate
SMILES: O1[C@@]2([C@]3(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)[C@]5([C@@](C3)([C@](O[C@]15[H])(O)C2)[H])COC(=O)C6=CC=CC=C6)C
Compound: 4-[2-[(1R,4aS,5R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one
SMILES: OC1[C@]([C@@]2([C@]([C@@H](C(CC2)=C)CCC3=CCOC3=O)(CC1)C)[H])(CO)C
Compound: 2-amino-5-[2-[[(3S)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]butanoyl]oxymethyl]anilino]-5-oxopentanoic acid
SMILES: OC([C@@H](O)C)([C@@H](O)C)C(OCC=1C(NC(=O)CCC(N)C(O)=O)=CC=CC1)=O
Compound: 3-[[6-[[1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
SMILES: O(CC1(C2C(C(C(CC2)=C)CCC3=CCOC3=O)(CCC1)C)C)C4OC(C(O)C(O)C4O)COC(=O)CC(O)=O
Compound: 2,3,12-Trihydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
SMILES: OC1C(C2C(C3C(C4(C(C5C(CC4)(CCC(C5O)(C)C)C(OC6OC(C(O)C(O)C6O)CO)=O)=CC3)C)(CC2)C)(CC1O)C)(C)C(O)=O
Compound: 2-[4-(3,6,7-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)pentanoylamino]ethanesulfonic acid
SMILES: S(O)(=O)(=O)CCNC(=O)CCC(C1C2(C(C3C(C4(C(C(O)C3O)CC(O)CC4)C)CC2)CC1)C)C
Compound: 3-Hydroxy-C10-homoserine lactone
SMILES: O1CCC(NC(=O)CC(O)CCCCCCC)C1=O
Compound: (25S)-3alpha,7alpha,12alpha,24R-Tetrahydroxy-5beta-cholestan-26-oic acid
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](C[C@H]3O)(C[C@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CC[C@@H](O)[C@H](C)C(O)=O)C)[H])[H])C
Compound: (3R,5R,6S,9S,10R,13R,17R)-17-((R)-5-Acetoxypentan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,6-diyl diacetate
SMILES: O([C@@H]1[C@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CCCOC(=O)C)C)[H])(CC3)C)[H])(C1)[H])[H])(CC[C@@H](OC(=O)C)C2)C)[H])C(=O)C
Compound: Hellebrigenin glucoside
SMILES: O[C@@]12[C@]3([C@@]([C@@]4([C@](O)(CC3)C[C@@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)CC4)C=O)(CC[C@@]1([C@H](CC2)C=6C=CC(OC6)=O)C)[H])[H]
Compound: (7R,13S)-6-[(2S)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(4R)-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(C1C(C(OC2OC(C(O)[C@](OC)(C2)C)C)C(C(OC([C@@](O)(C(O)C(C(=NOCOCCOC)C(C[C@]1(O)C)C)C)C)CC)=O)C)C)[C@@H]3OC(CC(N(C)C)C3O)C
Compound: 8-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]-7-hydroxy-2-(4-hydroxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
SMILES: O(C1C(O)C(O)C(OC1C2=C3OC(=CC(=O)C3=C(OC4OC(C(O)C(O)C4O)CO)C=C2O)C5=CC=C(O)C=C5)CO)C6OC(C(O)C(O)C6O)C
Compound: Orcinol glucoside
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC(=CC(O)=C2)C)CO
Compound: Metolachlor CGA 357704
SMILES: OC(=O)C(N(C=1C(CC)=CC=CC1C)C(=O)C(O)=O)C
Compound: 1-methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol hydrobromide
SMILES: Br.CC1NCCC2=CC(O)=C(O)C=C12
Compound: (15S,16Z,17S)-16-ethylidene-4-hydroxy-15-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,10,14,20-tetraoxatetracyclo[21.2.2.13,7.012,17]octacosa-1(25),3,5,7(28),12,23,26-heptaene-11,19-dione
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]/2OC=C3[C@](\C2=C\C)(CC(OCCC4=CC=C(OC=5C=C(CCOC3=O)C=CC5O)C=C4)=O)[H])CO
Compound: (5S,9R)-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid
SMILES: OC(=O)[C@@]1(C2[C@@](C3C4(CC2)CC(CC3)C(=C4)CO)(CCC1)C)C
Compound: 5,9-dimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
SMILES: O=C1C2CC3(C(C4(C(CC3)C(CCC4)(C)C(O)=O)C)CC2)C1
Compound: (E)-10-(3,5-Dihydroxy-6-methyloxan-2-yl)oxyundec-2-enoic acid
SMILES: O1C(OC(CCCCCC/C=C/C(O)=O)C)C(O)CC(O)C1C
Compound: (1R,14R)-14-Hydroxy-17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.0^{3,12.0^{4,9.0^{15,20]docosa-3(12),4(9),5,10,15,17,19-heptaen-13-one
SMILES: O1C2C(O)(C=3C(OC2)=CC(OC)=C(OC)C3)C(=O)C4=C1C5=C(OC(C=C5)(C)C)C=C4
Compound: 3-[5-(Dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILES: S(C=1C(C2N(C(=O)C2C(O)C)C1C(O)=O)C)C3CC(NC3)C(=O)N(C)C
Compound: (2S,3S)-3-Decyl-2-hydroxy-2-(3-methoxy-3-oxopropyl)butanedioic acid
SMILES: O[C@]([C@H](CCCCCCCCCC)C(O)=O)(CCC(OC)=O)C(O)=O
Compound: (2S,3R,4R,5R,6S)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-[(4S,5'S,6R,7S,8R,9S,13R,14R,16S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES: O1[C@@]2([C@@]([C@@]3(C(C4C(CC3)[C@@]5(C(=CC4)C[C@H](O)C[C@H]5O[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)C)C)C)C2)C)([C@@H]([C@]18OC[C@H](CC8)C)C)[H])[H]
Compound: 3-[2-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C(OC)=C(CCC(O)=O)C=CC2)CO
Compound: (3S,10R,13S,17R)-3-Hydroxy-10,13-dimethyl-17-[1-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)ethyl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
SMILES: O=C1C2[C@@](C3C(C4[C@@]([C@H](CC4)C(C5=NCC(CC5)C)C)(CC3)C)C1)(CC[C@H](O)C2)C
Compound: N-[(E,3R,4R,5R,9S,10S,11S)-11-[(1S,3S,5S,7R,8S,9R,12E,14E,17S,19R)-4,17-Dihydroxy-3,5,7-trimethoxy-4,8,14-trimethyl-11-oxo-10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-trien-9-yl]-10-hydroxy-4-methoxy-3,5,9-trimethyl-6-oxododec-1-enyl]-N-methylformamide
SMILES: O1[C@@]([C@H]([C@H](OC)C[C@H](OC)C(O)([C@@H](OC)C[C@]2(O[C@](C[C@@H](O)CC=C(C=CC1=O)C)(C=CC2)[H])[H])C)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]
Compound: 2-Hydroxy-4-methoxy-6-[(4R,5S,7Z,10S)-4,5,10-trihydroxy-6-oxo-7-undecenyl]benzoic acid mu-lactone
SMILES: O[C@@H]1CCCC2=C(C(O)=CC(OC)=C2)C(O[C@H](CC=CC(=O)[C@H]1O)C)=O
Compound: MCULE-1046953863
SMILES: OC1C(C2C(C3C(C4(C(C(=C3)C)(C(O)=C(C4=O)C)C)C(OC)=O)(CC2)C)(CC1)CO)(C)C
Compound: 3,5,5-Trimethyl-4-[3-(beta-D-glucopyranosyloxy)butyl]-2-cyclohexene-1-one
SMILES: O(C(CCC1C(CC(=O)C=C1C)(C)C)C)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO
Compound: [6,10a-dihydroxy-4-(hydroxymethyl)-4,7,11b-trimethyl-9-oxo-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-5-yl] acetate
SMILES: O(C1C2C(C3C(C1O)C(C=4C(OC(=O)C4)(O)C3)C)(CCCC2(CO)C)C)C(=O)C
Compound: (1R,5R,6S,11S,12R,14R)-22-[(1S)-1-Hydroxyethyl]-6,16-dimethyl-10,19-dioxa-16-azahexacyclo[12.5.3.15,9.01,14.02,11.06,11]tricosa-2,21-diene-9,12-diol
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](O)C)C)[H])C
Compound: 2,4,6-Trihydroxy-3-methyl-5-(3-methylbutanoyl)benzaldehyde
SMILES: O=C(CC(C)C)C1=C(O)C(=C(O)C(=C1O)C=O)C
Compound: (2S,3R,6S,8S,9R,10R,12S,13S,16S,22R,26R)-9,13-Dihydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,11,24-trioxa-32-azanonacyclo[16.14.0.02,16.03,13.06,12.010,12.019,31.020,28.022,26]dotriaconta-1(18),19(31),20(28),29-tetraen-27-one
SMILES: O1[C@]23[C@@]4(O)[C@@]([C@@]5([C@@](CC4)(CC6=C5NC7=C6C=8C[C@@]9([C@@](C(=O)C8C=C7)(C(OC9(C)C)(C)C)[H])[H])[H])C)(CC[C@@]3(O[C@@]([C@@H](O)[C@@]12[H])(C(O)(C)C)[H])[H])C
Compound: Scillabiose
SMILES: O1[C@@H](O[C@H]([C@@H](O)[C@@H](O)C=O)[C@@H](O)C)[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
Compound: 3-Dehydroecdysone group
SMILES: O[C@]12[C@@]([C@](CC1)([C@@H]([C@H](O)CCC(O)(C)C)C)[H])(CCC3[C@@]4([C@](C(=O)C=C23)(CC(=O)[C@@H](O)C4)[H])C)C
Compound: Episterone
SMILES: O=C1C[C@]2([C@@]([C@@]3(C([C@]4([C@@]([C@](CC4)([C@@H](CCC(C(C)C)=C)C)[H])(CC3)C)[H])=CC2)[H])(CC1)C)[H]
Compound: [(2S,3S,5R,6R)-2,3,5,6-Tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-cyclohexyl] 2-(1H-indol-3-yl)acetate
SMILES: O(C1[C@H](O)[C@@H](O)C(OC(=O)CC=2C=3C(NC2)=CC=CC3)[C@@H](O)[C@@H]1O)[C@@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O)CO
Compound: Rhodotoxine
SMILES: O([C@@H]1[C@@]23[C@]([C@@](O)([C@]4([C@](O)([C@@H](O)C2)C([C@@H](O)C4)(C)C)[H])C)(CC[C@]1([C@](O)(C3)C)[H])[H])C(=O)C
Compound: anisatin
SMILES: C[C@@H]1C[C@@H](O)[C@]2(O)[C@]3(COC3=O)[C@@](C)(O)[C@H]3C[C@@]12[C@@H](O)C(=O)O3
Compound: S-(2-Chloroethyl)glutathione
SMILES: ClCCSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O
Compound: (8S,9S,10R,13S,14S)-11-Hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILES: OC1[C@]2([C@]([C@]3([C@](C1)(C(CC3)C(=O)CO)C)[H])(CCC=4[C@@]2(CCC(=O)C4)C)[H])[H]
Compound: (1S,2R,3R,7S,12S,17R,18R,19R,22S)-22-(2-Hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24,25-trioxaheptacyclo[19.2.1.19,12.01,18.03,17.04,14.07,12]pentacos-4(14)-en-2-ol
SMILES: O1[C@@]23O[C@@](C1C[C@H]([C@@]3([C@@]4([C@@]([C@H]2O)(C5=C(CC4)C[C@]67OC(C([C@@]6(CC5)[H])(C)C)CC7)C)C)[H])C)(C(O)(C)C)[H]
Compound: Carbapenem biosynthesis intermediate 4
SMILES: S(C1C(N2C(C1)/C(/C2=O)=C/C)C(O)=O)CCN
Compound: (+)-Arteannuin
SMILES: O1OC2(O[C@]3(OC(=O)[C@@H]([C@]4([C@@]13[C@]([C@@H](CC4)C)(CC2)[H])[H])C)[H])C
Compound: N-(5-phosphonato-beta-D-ribosyl)anthranilate
SMILES: O[C@H]1[C@@H](O)[C@H](Nc2ccccc2C([O-])=O)O[C@@H]1COP([O-])([O-])=O
Compound: 3,6-Dihydro-2H-pyran-2-one
SMILES: O1CC=CCC1=O
Compound: N,N-Bis(2-hydroxyethyl)glycine sodium salt
SMILES: [Na+].OCCN(CCO)CC([O-])=O
Compound: 2-Methyldopamine
SMILES: OC=1C(=C(CCN)C=CC1O)C
Compound: 6-Phenyl-2-thiouracil
SMILES: S=C1NC(C2=CC=CC=C2)=CC(=O)N1
Compound: 2-(Pyridin-3-yl)piperidine-1-carbaldehyde
SMILES: O=CN1C(CCCC1)C=2C=CC=NC2
Compound: (12As)-2-(3,4-dimethoxyphenethyl)-6-(4-methoxyphenyl)-2,3,12,12a-tetrahydropyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4(6H,7H)-dione
SMILES: O=C1N(CC(=O)N2[C@@]1(CC3=C(NC=4C3=CC=CC4)C2C5=CC=C(OC)C=C5)[H])CCC6=CC(OC)=C(OC)C=C6
Compound: 3-Fluoro-4-morpholinoaniline
SMILES: FC1=C(N2CCOCC2)C=CC(N)=C1
Compound: Cortisol octanoate
SMILES: O[C@]1([C@@]2([C@]([C@]3([C@@]([C@@]4(C(CC3)=CC(=O)CC4)C)([C@@H](O)C2)[H])[H])(CC1)[H])C)C(=O)COC(=O)CCCCCCC
Compound: (E)-3-[3-Methoxy-4-[1-(3,4,5-trimethoxyphenyl)propan-2-yloxy]phenyl]prop-2-en-1-ol
SMILES: O(C(CC1=CC(OC)=C(OC)C(OC)=C1)C)C2=C(OC)C=C(C=C2)/C=C/CO
Compound: 2-[5-[2-[2-[5-(2-Oxopropyl)oxolan-2-yl]propanoyloxy]butyl]oxolan-2-yl]propanoic acid
SMILES: O1C(CCC1C(C)C(O)=O)CC(OC(=O)C(C2OC(CC2)CC(=O)C)C)CC
Compound: [1-(3,5-Dihydroxyphenyl)-12-hydroxytridecan-2-yl] acetate
SMILES: O(C(CCCCCCCCCC(O)C)CC1=CC(O)=CC(O)=C1)C(=O)C
Compound: [12-acetyloxy-6-(furan-3-yl)-14-hydroxy-1,7,11,15,15-pentamethyl-5-oxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-18-yl] acetate
SMILES: O1C23C4(C(C5(C(CC4OC(=O)C)C(C(O)CC5OC(=O)C)(C)C)C)CCC2(C(C(=O)C13)C=6C=COC6)C)C
Compound: 1-(3,4-dimethoxyphenyl)propyl (Z)-2-[[(E)-2-methylbut-2-enoyl]oxymethyl]but-2-enoate
SMILES: O(C(CC)C1=CC(OC)=C(OC)C=C1)C(=O)/C(/COC(=O)/C(/C)=C/C)=C\C
Compound: 2-[(1S,2S,4aR,8aS)-1-hydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid
SMILES: O[C@@H]1[C@@]2([C@@](CC[C@H]1C(C(O)=O)=C)(CCCC2=C)C)[H]
Compound: 3-Rha(1-2)Gal(1-2)GluA-Soyasaponenol B
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]7O[C@@H]([C@H](O)[C@H](O)[C@H]7O[C@@H]8O[C@H]([C@H](O)[C@@H](O)[C@H]8O)C)CO)C(O)=O
Compound: 3,4-Bis(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalene-1,4-diol
SMILES: OC1(C2(C(C(CCC2)(C)C)C(O)C=C1CO)C)CO
Compound: 2-((3,5-Dihydroxyphenyl)amino)acetic acid
SMILES: OC1=CC(NCC(O)=O)=CC(O)=C1
Compound: L-Alanine,glycyl-L-tyrosyl-
SMILES: O=C(NC(C)C(O)=O)C(NC(=O)CN)CC1=CC=C(O)C=C1
Compound: Morphinan-6-one, 4,5alpha-epoxy-3-hydroxy-17-methyl-
SMILES: O1C2C34C(C(N(CC3)C)CC5=C4C1=C(O)C=C5)CCC2=O
Compound: 2-[4-[7-Hydroxy-3-(hydroxymethyl)-5-(3-hydroxypropyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]oxane-3,4,5-triol
SMILES: O1C(C(C2=C1C(O)=CC(=C2)CCCO)CO)C3=CC(OC)=C(OC4OCC(O)C(O)C4O)C=C3
Compound: 3a-Hydroxy-5a,9-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydrobenzo[g][1]benzofuran-2-one
SMILES: O1C2C=3C(CCC2(O)C(C1=O)=C)(CCCC3C)C
Compound: trans-Cinnamoyl b-D-glucoside
SMILES: O1C(C(O)C(O)C(O)C1OC(=O)C=CC2=CC=CC=C2)CO
Compound: Methyl (1S,9R,10S,12S,15R)-13-ethenyl-10-hydroxy-18-(hydroxymethyl)-15-methyl-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate
SMILES: O[C@@H]1[C@]23[N@@+]4(CC[C@@]2(C([C@@](C1)(C(C4)C=C)[H])(CO)C(OC)=O)C=5C(N3)=CC=CC5)C
Compound: (4Br,8aS)-3-hydroxy-4b,8,8-trimethyl-7-oxo-6,8a,9,10-tetrahydro-5H-phenanthrene-2-carboxylic acid
SMILES: O=C1C([C@@]2([C@@](CC1)(C=3C(CC2)=CC(=C(O)C3)C(O)=O)C)[H])(C)C
Compound: (+/-)-Dihydromethysticin
SMILES: O1C(CCC2=CC=3OCOC3C=C2)CC(OC)=CC1=O
Compound: 3alpha,6alpha,7beta,12alpha-Tetrahydroxy-5beta-cholan-24-oic Acid
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@]([C@@H](O)[C@@H]3O)(C[C@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCC(O)=O)C)[H])[H])C
Compound: Asiaticumine A
SMILES: O1C=2C=C3C4=C(N=CC3=CC2OC1)C(C(O)CO)=CC=C4
Compound: [3-Methyl-1-[3-methyl-1-oxo-1-(2,3,4,5,6-pentahydroxyhexoxy)pentan-2-yl]oxy-1-oxobutan-2-yl] 2-hydroxy-3-methylpentanoate
SMILES: O(C(C(CC)C)C(OCC(O)C(O)C(O)C(O)CO)=O)C(=O)C(OC(=O)C(O)C(CC)C)C(C)C
Compound: (2S)-2-[(1S)-1-Hydroxypentyl]-4-methoxy-2,3-dihydropyran-6-one
SMILES: O1[C@]([C@@H](O)CCCC)(CC(OC)=CC1=O)[H]
Compound: [(2R)-3-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-1,1,2,3,3-pentadeuterio-2-hydroxypropyl] heptadecanoate
SMILES: P(OC([C@](O)(C(OC(=O)CCCCCCCCCCCCCCCC)([2H])[2H])[2H])([2H])[2H])(OCCN)(O)=O
Compound: phenylglyoxylic acid
SMILES: OC(=O)C(=O)c1ccccc1
Compound: Triacylglycerol 12:0-12:0-18:2
SMILES: O(C(=O)CCCCCCCCCCC)C(COC(=O)CCCCCCCCCCC)COC(=O)CC/C=C\C/C=C\CCCCCCCCCC
Compound: 11-(Phenylcarbonyl)-7,11-diazatricyclo[7.3.1.0<2,7>]trideca-2,4-dien-6-one
SMILES: O=C1N2CC3CC(CN(C3)C(=O)C4=CC=CC=C4)C2=CC=C1
Compound: (6Ar,9S,10aR)-9-(methylsulfanylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline;methanesulfonic acid
SMILES: S(C[C@H]1C[C@]2([C@](N(C1)CCC)(CC=3C4=C2C=CC=C4NC3)[H])[H])C.S(O)(=O)(=O)C
Compound: Porfiromycine
SMILES: O(C12N(CC3N(C31)C)C4=C(C2COC(=O)N)C(=O)C(N)=C(C4=O)C)C
Compound: Norgeamide D
SMILES: O[C@]12[C@](N3[C@@](C1)(C(=O)N4[C@@](O)(C3=O)CCC4)[H])(NC5=C2C=CC=6OC(C=CC56)(C)C)C(C)(C)C=C
Compound: 3-{(3S,6R,9S,12R,15S,18R)-22-(2-Dodecanyl)-6-(4-hydroxybenzyl)-18-[(1R)-1-hydroxyethyl]-3-isobutyl-1
SMILES: O1C(C(CCCCCCCCCC)C)CC(=O)NC(C(O)C)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C1=O)CC2=CC=C(O)C=C2)CCC(=O)N)C)C
Compound: (2S)-2-[(3S,9E,14S)-7,14-Dimethyl-11-methylidene-15-[(2R)-octan-2-yl]-2,5,8,13-tetraoxo-1-oxa-4,7,12-triazacyclopentadec-9-en-3-yl]-2-hydroxyacetamide
SMILES: O1C([C@@H](CCCCCC)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: Methyl 2-[(2-hydroxy-3-methylbutanoyl)amino]-3-methylbutanoate
SMILES: OC(C(C)C)C(=O)NC(C(C)C)C(OC)=O
Compound: 3,6-Diphenylcyclohexan-1,2-diol
SMILES: OC1C(CCC(C1O)C2=CC=CC=C2)C3=CC=CC=C3
Compound: [3,4-Dihydroxy-4-(7-methoxy-2-oxochromen-8-yl)-2-methylidenebutyl] 3-methylbutanoate
SMILES: OC(C(O)C(COC(=O)CC(C)C)=C)C=1C=2OC(=O)C=CC2C=CC1OC
Compound: 2,5-didehydro-D-gluconic acid
SMILES: OCC(=O)[C@@H](O)[C@H](O)C(=O)C(O)=O
Compound: [3-Hydroxy-1-oxo-1-(2,3,4,5,6-pentahydroxyhexoxy)decan-5-yl] 3,5-dihydroxydecanoate
SMILES: O(C(CC(O)CC(OCC(O)C(O)C(O)C(O)CO)=O)CCCCC)C(=O)CC(O)CC(O)CCCCC
Compound: (E)-7-Methylidene-10-oxo-4-propan-2-ylundec-5-enoic acid
SMILES: OC(=O)CCC(C(C)C)/C=C/C(CCC(=O)C)=C
Compound: 5-[5-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoyl]oxy-3-hydroxy-6-methyloctanoic acid
SMILES: O(C(C(CC)C)CC(O)CC(OC(C(CC)C)CC(O)CC(O)=O)=O)C1OC(C(O)C1O)CO
Compound: 4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-2-yl (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC(CC(OC(=O)/C=C/C2=CC=C(O)C=C2)C)C)CO
Compound: [(3S,4S,5R,6S)-4-hydroxy-6-(16-hydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl)oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] 2-hydroxy-3-methylpentanoate
SMILES: O1C2C(C3(C(C4C(CC3)C5(C(=CC4)CC(O)CC5O[C@@H]6OC[C@H](OC(=O)C(O)C(CC)C)[C@H](O)[C@H]6O[C@@H]7O[C@H]([C@H](O)[C@@H](O)[C@H]7O)C)C)C2)C)C(C18OCC(CC8)=C)C
Compound: 9-hydroxy-2,6,12-trimethyl-12-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-15-oxatetracyclo[8.4.1.01,10.02,7]pentadecane-6-carboxylic acid
SMILES: O1C23C1(C(O)CC4C2(CCCC4(C)C(O)=O)C)CC(CC3)(CCOC5OC(C(O)C(O)C5O)CO)C
Compound: (3S,3As,6Z,10E,11aS)-3,10-dimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-6-carboxylic acid
SMILES: O1[C@]2([C@]([C@@H](C1=O)C)(CCC(=CCCC(=C2)C)C(O)=O)[H])[H]
Compound: 3a-hydroxy-3,5a,9-trimethyl-3,4,5,6,7,9b-hexahydrobenzo[g][1]benzofuran-2,8-dione
SMILES: O1C2C(O)(CCC3(C2=C(C(=O)CC3)C)C)C(C1=O)C
Compound: Ethylbenzoylecgonine
SMILES: O(C1C(C2N(C(CC2)C1)C)C(OCC)=O)C(=O)C3=CC=CC=C3
Compound: 12-Hydroxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid
SMILES: OC(CCCCC(CC(C)=CC(C)=CC(O)=O)C)C(CO)C(O)=O
Compound: 3-(Hydroxymethyl)-5-[5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]pent-2-enoic acid
SMILES: OCC=1C2(C(C(C(CC2)C)(CCC(CO)=CC(O)=O)C)CCC1)C
Compound: 15-Ethenyl-13-methyl-19-oxa-3,13-diazahexacyclo[14.3.1.02,10.04,9.010,15.012,17]icosa-2,4,6,8-tetraene
SMILES: O1C2CC3C4(C5(CC(N(C4)C)C3C1)C2=NC=6C5=CC=CC6)C=C
Compound: N-Formyl-DL-methionine
SMILES: S(CCC(NC=O)C(O)=O)C
Compound: Sikkimenoid E from S.guyanensis
SMILES: O=C1[C@H]([C@@]2([C@]3(C([C@]3(CCC([C@]2(C4=C1[C@@H](O)[C@@H](C4=O)C)[H])=C)[H])(C)C)[H])[H])C
Compound: N-Fructoryl cysteinylalanine + C2H5S
SMILES: S(SCC)CC(NCC1(OCC(O)C(O)C1O)O)C(=O)NCCC(O)=O
Compound: 2-(4-Hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]-5-[3-[2-(4-hydroxyphenyl)ethylamino]-3-oxoprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxamide
SMILES: O1C(C(C2=C1C(OC)=CC(=C2)C=CC(=O)NCCC3=CC=C(O)C=C3)C(=O)NCCC4=CC=C(O)C=C4)C5=CC(OC)=C(O)C=C5
Compound: 2-(2-((R)-4-((3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-Dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)acetamido)ethane-1-sulfonic acid
SMILES: S(O)(=O)(=O)CCNC(=O)CNC(=O)CC[C@H]([C@@]1([C@@]2([C@]([C@]3([C@@]([C@@]4([C@](CC3)(C[C@H](O)CC4)[H])C)(C[C@@H]2O)[H])[H])(CC1)[H])C)[H])C
Compound: [17-Acetyl-3-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-12-yl] benzoate
SMILES: OC12C3(O)C(C(OC(=O)C4=CC=CC=C4)CC1C5(C(CC2)CC(OC6OC(C(OC7OC(C(OC8OC(C(O)C(OC)C8O)C)C(OC)C7)C)C(OC)C6)C)CC5)C)(C(O)(CC3)C(=O)C)C
Compound: Spirostan-12-one, 3-(acetyloxy)-, (3beta,5alpha,25R)-
SMILES: O1C2C(C3(C(C4C(C5(C(CC4)CC(OC(=O)C)CC5)C)CC3=O)C2)C)C(C16OCC(CC6)C)C
Compound: 6-(3,7-Dimethylocta-2,6-dienyl)-7-hydroxychromen-2-one
SMILES: O1C=2C(=CC(CC=C(CCC=C(C)C)C)=C(O)C2)C=CC1=O
Compound: alpha,alpha-trehalose 6-phosphate
SMILES: OC[C@H]1O[C@H](O[C@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: Arprinocid
SMILES: ClC=1C(CN2C3=NC=NC(N)=C3N=C2)=C(F)C=CC1
Compound: 1,3,5-Triazin-2(1H)-one, 4,6-bis((1-methylethyl)amino)-
SMILES: O=C1NC(NC(C)C)=NC(NC(C)C)=N1
Compound: 2,3,14-Trihydroxy-10,13-dimethyl-17-(2,3,6,7-tetrahydroxy-6-methylheptan-2-yl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
SMILES: OC12C(C(CC1)C(O)(C(O)CCC(O)(CO)C)C)(CCC3C4(C(CC(O)C(O)C4)C(=O)C=C23)C)C
Compound: [4,5-Dihydroxy-6-methyl-2-[(1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-yl)oxy]oxan-3-yl] (E)-3-methylpent-2-enoate
SMILES: O(C1(C2C(C3C(C3CC1)(C)C)C(CC2)C)C)C4OC(C(O)C(O)C4OC(=O)/C=C(/CC)\C)C
Compound: Desferrioxamine X1
SMILES: ON1CCCCCNC(=O)CCC(=O)N(O)CCCCNC(=O)CCC(=O)N(O)CCCCNC(=O)CCC1=O
Compound: (4aR,5R,6aS,6bR,10S,12aR)-10-[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
SMILES: O([C@@H]1C(C2[C@@](C3[C@]([C@]4(C(C5[C@@]([C@H](O)C4)(CCC(C5)(C)C)C(O)=O)=CC3)C)(CC2)C)(CC1)C)(C)C)[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6NC(=O)C)CO[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O
Compound: 3,4,7-trihydroxy-7-methyl-2-[(E)-prop-1-enyl]-3,4-dihydro-2H-furo[3,4-b]pyran-5-one
SMILES: O1C(C(O)C(O)C2=C1C(OC2=O)(O)C)/C=C/C
Compound: DL-Alanyl-DL-valine
SMILES: OC(=O)C(NC(=O)C(N)C)C(C)C
Compound: 12-Hydroxy-10-(hydroxymethyl)-6-methyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid
SMILES: OCC(CCC=C(CCC=C(CCC=C(C)C)C(O)=O)C)=CCO
Compound: thiamine(1+) triphosphate(1-)
SMILES: Cc1ncc(C[n+]2csc(CCOP(O)(=O)OP(O)(=O)OP(O)([O-])=O)c2C)c(N)n1
Compound: (3R,8R)-10-[(2R,5R)-3,5-Dihydroxy-6-methyloxan-2-yl]oxy-3,8-dihydroxyundecanoic acid
SMILES: O1[C@@H](OC(C[C@H](O)CCCC[C@@H](O)CC(O)=O)C)C(O)C[C@@H](O)C1C
Compound: 3-Hydroxy-N-(2-oxooxolan-3-yl)tetradecanamide
SMILES: OC(CCCCCCCCCCC)CC(=O)NC1CCOC1=O
Compound: Azuleno(5,6-c)furan-1(3H)-one, 4,4a,5,6,7,7a,8,9-octahydro-3,4,8-trihydroxy-6,6,8-trimethyl-
SMILES: OC1(C2C(CC(C2)(C)C)C(O)C3=C(C1)C(OC3O)=O)C
Compound: MCULE-9275312009
SMILES: O(C(C(C)C)C(=O)NC(C(C)C)C(OC(C(=O)NC(C(C)C)C(O)=O)C)=O)C(=O)C(NC(=O)C(O)C)C(C)C
Compound: [(1R,2R,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (E)-4-hydroxy-2-methylbut-2-enoate
SMILES: O([C@H]1[C@@H]([C@@]2(C(CC1)=CC(=O)C(C2)=C(C)C)C)C)C(=O)/C(/C)=C/CO
Compound: Humilin B
SMILES: O1[C@@]23C([C@@]4([C@H](C([C@H](OC(=O)C(C)C)[C@](O)([C@@]12[H])C4=O)(C)C)CC(OC)=O)C)CC[C@@]5(C3CC(O[C@H]5C=6C=COC6)=O)C
Compound: 6a,7,8,12a-tetrahydroxy-3-methyl-2,3,4,5,6,7-hexahydrobenzo[a]anthracene-1,12-dione
SMILES: OC12C(O)(C3=C(CC1)CC(CC3=O)C)C(=O)C4=C(C2O)C(O)=CC=C4
Compound: Jatrointelone A from S.guyanensis
SMILES: O[C@]1(CC[C@@]2(C([C@@]2(C=C(C(=O)[C@]3(O)[C@@](C1)(C(=O)C(=C3)C)[H])C)[H])(C)C)[H])C
Compound: [8-acetyloxy-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
SMILES: O(C12C3C4N(CC5(C(C4(C6C1C(OC(=O)C7=CC=CC=C7)C(O)(C6)C(OC)C2O)C(OC)CC5)C3OC)COC)C)C(=O)C
Compound: [5-(2-Amino-6-oxo-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILES: P(OCC1OC(N2C=3N=C(NC(=O)C3N=C2)N)CC1O)(O)(O)=O
Compound: (S)-stylopine
SMILES: [H][C@@]12Cc3ccc4OCOc4c3CN1CCc1cc3OCOc3cc21
Compound: (E)-1-[2-(Hydroxymethyl)pyrrolidin-1-yl]-2-methyldec-8-ene-1,3-dione
SMILES: OCC1N(CCC1)C(=O)C(C(=O)CCCC/C=C/C)C
Compound: 2-Amino-5-[[1-[(1-carboxy-2-phenylethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
SMILES: O=C(NC(CC1=CC=CC=C1)C(O)=O)C(NC(=O)CCC(N)C(O)=O)C(CC)C
Compound: 9-(Chloromethyl)-9-hydroxy-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carboxylic acid
SMILES: ClCC1(O)C2C(C(CC1)C(C)C)C=C(COC2=O)C(O)=O
Compound: 3-[1-Hydroxy-2-(methylamino)ethyl]phenol
SMILES: OC(CNC)C1=CC(O)=CC=C1
Compound: 6-Hydroxy-5a-methyl-3,9-dimethylidenedecahydronaphtho[1,2-b]furan-2(3h)-one
SMILES: O1C2C3C(CCC2C(C1=O)=C)(C(O)CCC3=C)C
Compound: (3R,10S,13S,16S,19S)-16-[(2R)-butan-2-yl]-3-(3-chloro-2-hydroxypropyl)-10,11,14-trimethyl-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
SMILES: ClCC(O)C[C@H]1OC(=O)CCNC(=O)[C@@H](N(C(=O)[C@@H](N(C(=O)[C@@](NC(=O)[C@]2(N(CCC2)C1=O)[H])([C@@H](CC)C)[H])C)C(C)C)C)C
Compound: (6Z,10E)-4-hydroxy-6-(hydroxymethyl)-10-methyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
SMILES: O1C2C(C(O)CC(=CCCC(=C2)C)CO)C(C1=O)=C
Compound: 5-[[4,5-dihydroxy-6-[(6E)-8-methoxy-3,7-dimethyl-8-oxoocta-1,6-dien-3-yl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
SMILES: O(C1C(O)C(O)C(OC1COC(=O)CC(O)(CC(O)=O)C)OC(CC/C=C(\C)/C(OC)=O)(C)C=C)C2OC(C(O)C(O)C2O)CO
Compound: 6-hydroxy-3,5a,9-trimethyl-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-2-one
SMILES: O1C2C3C(CCC2C(C1=O)C)(C(O)CC=C3C)C
Compound: 1-(3-Ethyl-2,4-dihydroxy-6-methoxyphenyl)butan-1-one
SMILES: O(C1=C(C(O)=C(CC)C(O)=C1)C(=O)CCC)C
Compound: 3-[3-[4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
SMILES: OC12C3C(C4(C(CC3)CC(OC5OC(C(O)C(O)C5OC6OC(C(O)C(O)C6O)CO)CO)CC4)C)CCC1(C(CC2)C=7COC(=O)C7)C
Compound: (6R)-2-(Hydroxymethyl)-6-((3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)heptyl hydrogen sulfate
SMILES: S(OCC(CCCC([C@@H]1C2([C@]([C@]3([C@@](C4(C(C[C@H]3O)C[C@H](O)CC4)C)(C[C@@H]2O)[H])[H])(CC1)[H])C)C)CO)(O)(=O)=O
Compound: Methyl 2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxypropanoate
SMILES: OCC(NC(=O)C1=C(O)C(O)=CC=C1)C(OC)=O
Compound: 3-[5-(3,5-Dihydroxydecanoyloxy)-3-hydroxydecanoyl]oxy-5-hydroxydecanoic acid
SMILES: O(C(CC(O)CC(OC(CC(O)CCCCC)CC(O)=O)=O)CCCCC)C(=O)CC(O)CC(O)CCCCC
Compound: (2R,3S,4S,5R,6R)-6-[1,7-bis(4-hydroxyphenyl)heptan-3-yloxy]-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol
SMILES: O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OC(CCCCC2=CC=C(O)C=C2)CCC3=CC=C(O)C=C3)CO)[C@@H]4OC[C@@](O)([C@H]4O)CO
Compound: 1-[8-Hydroxy-3-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]ethanone
SMILES: O1C(C(O)C(O)C(O)C1OC=2C3=C(C=C(C2C(=O)C)C)C=CC=C3O)CO
Compound: 3'-Aminoacetophenone
SMILES: O=C(C1=CC(N)=CC=C1)C
Compound: 4-Hydroxy-3-(4-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl)benzoic acid
SMILES: OC(CC=C(CCC=C(C)C)C)C(=CCC=1C=C(C=CC1O)C(O)=O)C
Compound: N-((4R)-4-((3R,5S,9S,10S,12S,13R,14S,17R)-3,12-Dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl)-N-methylglycine
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)N(CC(O)=O)C)C)[H])[H])C
Compound: [3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 1-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-(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(C1C(C2C(C3C(C4(C(C5C(CC4)(CCC(C5O)(C)C)C(OC6OC(C(O)C(O)C6O)COC7OC(C(O)C(O)C7O)CO)=O)=CC3)C)(CC2)C)(CC1)C)(C)C)C8OCC(O)C(O)C8O
Compound: (9E,15E,19E)-3-(2-Amino-2-oxoethyl)-11,13-dihydroxy-14,21-dimethoxy-8,10,12-trimethyl-7,21-dioxohenicosa-9,15,19-trienoic 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(OC)=O
Compound: Apateline
SMILES: O1C2=C3[C@]4(N(CCC3=CC(OC)=C2OC5=C1C=C6[C@](NCCC6=C5)(CC7=CC(OC8=CC=C(C4)C=C8)=C(O)C=C7)[H])C)[H]
Compound: (R)-4,11-Diethyl-4-hydroxy-3,14-dioxo-3,4,12,14-tetrahydro-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-9-yl [1,4'-bipiperidine]-1'-carboxylate
SMILES: O(C(=O)N1CCC(N2CCCCC2)CC1)C3=CC=4C(=C5CN6C(C5=NC4C=C3)=CC=7[C@](O)(CC)C(OCC7C6=O)=O)CC
Compound: [(1S,3R,7Z,9R,12S,13R,15R)-13-Butan-2-yl-13-hydroxy-3,12-dimethyl-4,11-dioxo-10,14,16-trioxatetracyclo[7.5.1.13,6.012,15]hexadeca-5,7-dien-7-yl]methyl acetate
SMILES: O1[C@@](O)([C@@]2([C@@]3([C@@]1(C[C@]4(OC(C(=C[C@]3(OC2=O)[H])COC(=O)C)=CC4=O)C)[H])[H])C)C(CC)C
Compound: 3-(Hydroxymethyl)-2-methyl-6-[(E)-pent-3-enyl]-2,3-dihydro-1-benzofuran-4-ol
SMILES: O1C(C(C=2C1=CC(=CC2O)CC/C=C/C)CO)C
Compound: 5-Chloro-3-[(E)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-7,8-dihydroxy-7-methyl-8H-isochromen-6-one
SMILES: ClC1=C2C(C(O)C(O)(C1=O)C)=COC(\C=C\C(O)(C(O)C(CC)C)C)=C2
Compound: [3-Methyl-1-[3-methyl-1-oxo-1-(2,3,4,5,6-pentahydroxyhexoxy)pentan-2-yl]oxy-1-oxopentan-2-yl] 2-hydroxy-3-methylpentanoate
SMILES: O(C(C(CC)C)C(OCC(O)C(O)C(O)C(O)CO)=O)C(=O)C(OC(=O)C(O)C(CC)C)C(CC)C
Compound: [(2R,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 9-methyldecanoate
SMILES: O([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)COC(=O)CCCCCCCC(C)C)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO
Compound: 4,7-dimethyl-1-propan-2-yl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,8a-hexahydro-1H-naphthalen-2-one
SMILES: O(C1CC2C(C(C(=O)CC2C)C(C)C)C=C1C)C3OC(C(O)C(O)C3O)CO
Compound: (1R,5R,8S,16S,17S)-11,12-Dimethoxy-5-oxido-15-aza-5-azoniahexacyclo[13.4.2.01,16.05,16.08,17.09,14]henicosa-2,9,11,13-tetraen-21-one
SMILES: [O-][N@+]12[C@]34N5C(=O)C[C@]3(CC[C@]4([C@](CC1)(C=6C5=CC(OC)=C(OC)C6)[H])[H])C=CC2
Compound: (S)-2-hydroxypropyl-CoM
SMILES: C[C@H](O)CSCCS(O)(=O)=O
Compound: 7H-Pyrido(1,2,3-de)-1,4-benzoxazine-6-carboxylic acid, 2,3-dihydro-10-(1-aminocyclopropyl)-9-fluoro-3-methyl-7-oxo-
SMILES: FC1=C(C2(N)CC2)C=3OCC(N4C3C(=C1)C(=O)C(=C4)C(O)=O)C
Compound: (Z)-2,6-dimethyl-7-(4-methyl-5-oxooxolan-2-yl)-3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]hept-5-enoic acid
SMILES: O1C(OCC(C(C)C(O)=O)C/C=C(\CC2OC(=O)C(C2)C)/C)C(O)C(O)C(O)C1CO
Compound: 4-(3-Hydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid
SMILES: O=C1C2C(C3C(C4C(C(CC4)C(CCC(O)=O)C)(CC3)C)C1)(CCC(O)C2)C
Compound: ((4R)-4-((3R,5S,7R,9S,10S,13R,14S,17R)-3,7-Dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl)-D-phenylalanine
SMILES: O[C@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC(=O)N[C@H](CC4=CC=CC=C4)C(O)=O)C)[H])(CC[C@@]2([C@@]5([C@](C1)(C[C@H](O)CC5)[H])C)[H])C)[H])[H]
Compound: ((4R)-4-((3R,5S,7R,9S,10S,13R,14S,17R)-3,7-Dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2,2-dimethylpentanoyl)glycine
SMILES: O[C@@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CC(C)(C)C(=O)NCC(O)=O)C)[H])(CC[C@@]2([C@@]4([C@](C1)(C[C@H](O)CC4)[H])C)[H])C)[H])[H]
Compound: 1-Phenyl-2-(2-pyridin-3-ylpiperidin-1-yl)ethanone
SMILES: O=C(CN1C(CCCC1)C=2C=CC=NC2)C3=CC=CC=C3
Compound: 2-[3,5-Dihydroxy-2-[[8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: O(C1C(C2C(C3C(C4(C(=C5C(C(O)C4)(CCC(C5)(C)C)CO)C=C3)C)(CC2)C)(CC1)C)(CO)C)C6OC(C(O)C(OC7OC(C(O)C(O)C7O)CO)C6O)C
Compound: Emodin 8-beta-D-glucoside
SMILES: O1C(C(O)C(O)C(O)C1OC=2C3=C(C(=O)C4=C(C3=O)C(O)=CC(=C4)C)C=C(O)C2)CO
Compound: (2S,3R,4S,5S,6R)-2-[4-(2-hydroxyethyl)-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(OC)C=C(C=C2)CCO)CO
Compound: Dtxsid40950237
SMILES: O1C2C3C4C(C(O)(CC4)C(C5OC(=O)C(=C(C5)C)C)C)(CCC3C6(C(O)(C12)CC=CC6=O)C)C
Compound: quinolin-2(1H)-one
SMILES: O=c1ccc2ccccc2[nH]1
Compound: 9-(Hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,10-triol
SMILES: OC1C(C2C(C3C(C4(C(C5C(CC4)(C(O)C(O)C(C5)(C)C)C)=CC3)C)(CC2)C)(CC1)C)(CO)C
Compound: (S)-[(2S,4S,5R)-5-Ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;dihydrate;hydrochloride
SMILES: Cl.O[C@H]([C@]1(N2C[C@@H]([C@](C1)(CC2)[H])C=C)[H])C3=C4C(=NC=C3)C=CC(OC)=C4.O.O
Compound: alpha-Lapachone
SMILES: O1C(CCC2=C1C(=O)C=3C(C2=O)=CC=CC3)(C)C
Compound: (3Z)-3-[(E)-1-Hydroxy-2,4-dimethyloct-6-enylidene]-5-[hydroxy-(4-hydroxyphenyl)methyl]pyrrolidine-2,4-dione
SMILES: O/C(/C(CC(C/C=C/C)C)C)=C\1/C(=O)C(NC1=O)C(O)C2=CC=C(O)C=C2
Compound: 4-[(E)-3-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one
SMILES: O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OC(\C=C\C2C(CC(=O)C=C2C)(C)C)C)CO)[C@@H]3OC[C@@](O)([C@H]3O)CO
Compound: 5-[12-(3,5-Dihydroxyphenyl)dodecyl]benzene-1,3-diol
SMILES: OC1=CC(CCCCCCCCCCCCC2=CC(O)=CC(O)=C2)=CC(O)=C1
Compound: 3-(6-Hydroxy-7-methyloctyl)-3,6-dihydro-1H-furo[3,4-c]furan-4-one
SMILES: O1C(CCCCCC(O)C(C)C)C2=C(C1)COC2=O
Compound: 8-benzoyloxy-7-hydroxy-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: O(C1C2C(C(C(C1O)=C)CC/C(/C)=C\CO)(CCCC2(C)C(O)=O)C)C(=O)C3=CC=CC=C3
Compound: [14-acetyloxy-6-(furan-3-yl)-12-hydroxy-1,7,11,15,15-pentamethyl-5-oxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-18-yl] acetate
SMILES: O1C23C4(C(C5(C(CC4OC(=O)C)C(C(OC(=O)C)CC5O)(C)C)C)CCC2(C(C(=O)C13)C=6C=COC6)C)C
Compound: [(2S,3R)-3-Amino-2-hydroxy-4-phenylbutyryl]-L-leucine
SMILES: OC(C(N)CC1=CC=CC=C1)C(=O)NC(CC(C)C)C(O)=O
Compound: thiamine(1+) diphosphate chloride
SMILES: [Cl-].CC1=C(CCOP(O)(=O)OP(O)(O)=O)SC=[N+]1CC1=C(N)N=C(C)N=C1
Compound: 9|A,11-Dihydroxydrim-7-en-6-one
SMILES: OC1(C2(C(C(CCC2)(C)C)C(=O)C=C1C)C)CO
Compound: (13R,14E)-14-Ethylidene-12-methylidene-1,10-diazatetracyclo[11.2.2.03,11.04,9]heptadeca-3(11),4,6,8-tetraene
SMILES: N12CC[C@](/C(/C1)=C\C)(C(C=3NC=4C(C3C2)=CC=CC4)=C)[H]
Compound: (5E)-Heptadeca-5,16-diene-1,2,4-triol
SMILES: OC(CC(O)CO)\C=C\CCCCCCCCCC=C
Compound: Bonactin
SMILES: O1C(CCC1CC(O)CC)C(C(OC(CC2OC(CC2)C(C)C(O)=O)C)=O)C
Compound: (2R,3S,4R,4aR,7R,8S)-8-[2-(furan-3-yl)ethyl]-4a,7,8-trimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-2,3-diol
SMILES: O1[C@]2([C@]3(C([C@]([C@@H](CC3)C)(CCC=4C=COC4)C)C[C@@H](O)[C@@H]2O)C)C1
Compound: 1,3a,8-Trimethyl-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indol-5-yl methylcarbamate
SMILES: O(C1=CC=2C3(C(N(CC3)C)N(C2C=C1)C)C)C(=O)NC
Compound: [1-(Furan-3-yl)-8-hydroxy-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(O)CC3)(C)C)C1)C)CCC4(C2=CC(OC4C=5C=COC5)=O)C)C)C(=O)C
Compound: 4-(Butan-2-yl)phenyl 2-(acetylamino)-2-deoxy-beta-D-glucopyranoside
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](NC(=O)C)[C@@H]1OC2=CC=C(C(CC)C)C=C2)CO
Compound: 1-[(2E)-3-(3,4,5-Trimethoxyphenyl)prop-2-enoyl]piperidin-2-one
SMILES: O=C1N(CCCC1)C(=O)/C=C/C2=CC(OC)=C(OC)C(OC)=C2
Compound: (4R,6R)-6-[2-[(1S,2S,8S,8Ar)-8-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-hydroxy-tetrahydropyran-2-one
SMILES: O[C@@H]1C2[C@H]([C@H](C=CC2=CCC1)C)CC[C@H]3OC(=O)C[C@H](O)C3
Compound: Spirodionic acid
SMILES: O=C1C2(C(CC1)C(O)=O)CC(C(=O)C(=C2CC)C)C
Compound: (1R,8S,9S)-3,4-dihydroxy-8-methoxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-15-one
SMILES: O1[C@]2(C3[C@](CCCC3(C)C)(C=4C([C@@H]2OC)=CC(=C(O)C4O)C(C)C)C1=O)[H]
Compound: [(1S,2R,4S,5R,6S,10S)-6-hydroxy-2-methyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoate
SMILES: O1[C@]2([C@@]1([C@@H](OC(=O)/C(/C)=C/CC[C@@](O)(C)C=C)[C@@]3(O)[C@@]2([C@@H](OC=C3)O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)[H])[H])C
Compound: N6-Propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine
SMILES: S1C=2CC(NCCC)CCC2N=C1N
Compound: 2,3,14,20,22,25-Hexahydroxycholest-7-en-6-one
SMILES: OC12C(C(CC1)C(O)(C(O)CCC(O)(C)C)C)(CCC3C4(C(CC(O)C(O)C4)C(=O)C=C23)C)C
Compound: DL-Leucylglycine
SMILES: O=C(NCC(O)=O)C(N)CC(C)C
Compound: (2S,3S)-(+)-1,4-Dimethoxy-2,3-diveratrylbutane
SMILES: O(CC(C(CC1=CC(OC)=C(OC)C=C1)COC)CC2=CC(OC)=C(OC)C=C2)C
Compound: Tryptophan 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(CC=5C=6C(NC5)=CC=CC6)C(O)=O)C)[H])[H])C
Compound: (1S,7Z,9R,12S,13R,15R)-13-Hydroxy-3,7,12-trimethyl-13-propan-2-yl-10,14,16-trioxatetracyclo[7.5.1.13,6.012,15]hexadeca-5,7-diene-4,11-dione
SMILES: O1[C@@](O)([C@@]2([C@@]3([C@@]1(CC4(OC(C(=C[C@]3(OC2=O)[H])C)=CC4=O)C)[H])[H])C)C(C)C
Compound: Smenospongiarine
SMILES: OC1=C(C[C@]2([C@]3([C@](CC[C@@H]2C)(C(CCC3)=C)C)[H])C)C(=O)C(=O)C=C1NCCC(C)C
Compound: jasmonic acid
SMILES: CC\C=C/C[C@@H]1[C@@H](CC(O)=O)CCC1=O
Compound: 4-Amino-2-hydroxy-5-[[1-hydroxy-1-(2-oxo-1-bicyclo[4.1.0]hept-3-enyl)propan-2-yl]amino]-5-oxopentanoic acid
SMILES: OC(C12C(C1)CC=CC2=O)C(NC(=O)C(N)CC(O)C(O)=O)C
Compound: 3-[(3S,5S,8R,10S,13R,14S,17R)-3-[4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
SMILES: O[C@@]12[C@]3(C([C@@]4([C@@](CC3)(C[C@@H](OC5OC(C(O)C(O)C5OC6OC(C(O)C(O)C6O)CO)CO)CC4)[H])C)CC[C@@]1([C@H](CC2)C=7COC(=O)C7)C)[H]
Compound: [(3aS,4S,5S,6E,11aR)-6-formyl-10-(hydroxymethyl)-4-methoxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] 2-methylprop-2-enoate
SMILES: O1[C@]2([C@@]([C@H](OC)[C@@H](OC(=O)C(C)=C)C(=CCCC(=C2)CO)C=O)(C(C1=O)=C)[H])[H]
Compound: 9-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
SMILES: OC1CC2C(CCCC2(C)C(O)=O)(C3=C1C=C(C=C3)C(C)C)C
Compound: (2S)-N-[(2S,8S,11R,12S,15S,18S,21R)-2-Benzyl-8-[(2R)-butan-2-yl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-5-(carbamoylamino)-2-(2-methylpropanoylamino)pentanamide
SMILES: O[C@H]1N2[C@@H](CC3=CC=CC=C3)C(=O)N(C(CC4=CC=C(O)C=C4)C(=O)N[C@@]([C@@H](CC)C)(C(O[C@@H]([C@H](NC(=O)[C@@H](NC(=O)C(C)C)CCCNC(=O)N)C(=O)N[C@H](C(=O)N[C@@](CC1)(C2=O)[H])CC(C)C)C)=O)[H])C
Compound: [(2R,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 8-methylnonanoate
SMILES: O([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)COC(=O)CCCCCCC(C)C)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO
Compound: Corymboside
SMILES: O1C(C(O)C(O)C(O)C1CO)C=2C(O)=C(C3OCC(O)C(O)C3O)C(O)=C4C2OC(=CC4=O)C5=CC=C(O)C=C5
Compound: [6-[[6-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-2-methylbut-2-enoate
SMILES: O(C1(OC(C(O)C1O)CO)CO)C2OC(C(O)C(O)C2O)COC3OC(C(O)C(O)C3O)COC(=O)/C(/C)=C/C
Compound: [(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (4aS,6aS,6bR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES: O([C@@H]1C(C2[C@@](C3[C@]([C@]4(C([C@]5([C@@](CC4)(CCC(C5)(C)C)C(O[C@@H]6O[C@@H]([C@@H](O[C@@H]7O[C@H]([C@H](O)[C@@H](O)[C@H]7O)C)[C@H](O)[C@H]6O)CO)=O)[H])=CC3)C)(CC2)C)(CC1)C)(C)C)[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]9O[C@@H]([C@@H](O)[C@H](O)[C@H]9O[C@@H]%10O[C@H]([C@H](O)[C@@H](O)[C@H]%10O)C)CO
Compound: Hydroheptilidic-acid
SMILES: O1CC2(O)C(C(C(CC2)C(C)C)/C=C(\CO)/C(O)=O)C1=O
Compound: 5-methoxypsoralen
SMILES: COc1c2ccoc2cc2oc(=O)ccc12
Compound: 8-[3,5-Dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]-5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one
SMILES: O1C(C(O)C(OC2OCC(O)C(O)C2O)C(O)C1CO)C=3C=4OC=C(C(=O)C4C(O)=CC3O)C5=CC=C(O)C=C5
Compound: 17-[2,3-Dihydroxy-6-methyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
SMILES: OC12C(C(CC1)C(O)(C(O)CCC(OC3OC(C(O)C(O)C3O)CO)(C)C)C)(CCC4C5(C(CC(O)C(O)C5)C(=O)C=C24)C)C
Compound: 6-hydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one
SMILES: OC1CC2(C(C(C1)(C)C)C(=O)C=C(C2CO)C)C
Compound: (2S,3S,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-[[(1S,2R,4S,5R,10S,13R,17S)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]oxane-2-carboxylic acid
SMILES: O1[C@@]23[C@]([C@]4(C([C@@]5(C(CC4)C([C@@H](O[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[C@@H]8O[C@H]([C@H](O)[C@@H](O)[C@H]8O)C)CO)[C@H]6O[C@@H]9O[C@@H]([C@@H](O[C@@H]%10OC[C@@H](O)[C@H](O)[C@H]%10O)[C@H](O)[C@H]9O)CO)C(O)=O)CC5)(C)C)C)CC2)C)(C[C@@H](O)[C@@]%11(C3CC(CC%11)(C)C)C1)C
Compound: 3-[[2,3-Dihydro-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxybenzofuran]-5-yl]propyl beta-D-glucopyranoside
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OCCCC2=CC=3C(C(OC3C(OC)=C2)C4=CC(OC)=C(O)C=C4)CO)CO
Compound: [(2S,3S,4R,5R)-4-Hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILES: O1C(OC2OC(C(O)C(O)C2O)CO)(C(OC(=O)C=CC3=CC(OC)=C(O)C=C3)C(O)C1CO)CO
Compound: 2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol
SMILES: O1C(C(O)C(O)C(O)C1OC2=C(OC)C=C(C=C2OC)C=CCO)CO
Compound: (4R)-3,5,5-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]cyclohex-2-en-1-one
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H](\C=C\[C@@H]2C(CC(=O)C=C2C)(C)C)C)CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O
Compound: 2,3,5,6,6a,7,9,9a,10,12,15,15b,15c,16,17,17a-Hexadecahydro-10,10,12,12,15b,15c-hexamethyl-2-(1-methylethenyl)-4bH-1-benzopyrano(5',6':6,7)indeno(1,2-b)pyrano(4',3':3,4)cyclopent(1,2-f)indole-3,4b,9-triol
SMILES: O[C@]12[C@@]([C@@]3([C@@](CC1)(CC4=C3NC=5C4=CC6=C(C5)C=7[C@]([C@@H]6O)(C(OC(C7)(C)C)(C)C)[H])[H])C)(CC[C@@]8(O[C@@H]([C@H](O)C=C28)C(C)=C)[H])C
Compound: 4-(2-Hydroxy-3-tert-butylaminopropoxy)-2-methylindole
SMILES: O(CC(O)CNC(C)(C)C)C=1C2=C(NC(=C2)C)C=CC1
Compound: cis-trans-Iridodial
SMILES: O=C[C@H]1[C@](CC[C@@H]1C)([C@H](C)C=O)[H]
Compound: (2S,3R,5R,8S)-3-Hydroxy-2,10,10-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carboxylic acid
SMILES: O[C@H]1[C@H](C23[C@@](CC(C2)(C)C)(C=C([C@@]3(C1)[H])C(O)=O)[H])C
Compound: 2-Amino-1,5-anhydro-2-deoxyglucitol
SMILES: P(OC[C@H]1OC[C@H](N)[C@@H](O)[C@@H]1O)(O)(O)=O