MonarchInit/C3PO huggingface dataset:
Compound: Citpressine I
SMILES: O(C=1C=2N(C3=C(C(=O)C2C=CC1O)C(O)=CC(OC)=C3)C)C
Compound: 4-O-alpha-D-Galactopyranosylcalystegine B2
SMILES: O(C1C2NC(O)(C(O)C1O)CC2)C3OC(C(O)C(O)C3O)CO
Compound: 2-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-hydroxyphenyl}-3,5,7-trihydroxy-1?-chromen-1-ylium
SMILES: O1C(C(O)C(O)C(O)C1OC=2C=C(C3=[O+]C=4C(C=C3O)=C(O)C=C(O)C4)C=CC2O)C(O)=O
Compound: 2,3-di-0-hexanoyl-alpha-glucopyranose
SMILES: O1C(C(O)C(OC(=O)CCCCC)C(OC(=O)CCCCC)C1O)CO
Compound: 5-(2-Methylpropyl)tetrahydro-2-oxo-3-furancarboxylic acid
SMILES: O1C(CC(C1=O)C(O)=O)CC(C)C
Compound: 3,4,5-trihydroxy-6-{[(3E)-4-phenylbut-3-en-2-yl]oxy}oxane-2-carboxylic acid
SMILES: O1C(OC(C)/C=C/C2=CC=CC=C2)C(O)C(O)C(O)C1C(O)=O
Compound: (+/-)-threo-Anethole glycol
SMILES: O[C@H]([C@@H](O)C)C1=CC=C(OC)C=C1
Compound: Delphinidin 3,5-di(6-acetylglucoside)
SMILES: O1C([C@@H](O)C(O)C(O)[C@@H]1OC=2C=C3C(O[C@@H]4OC([C@@H](O)[C@H](O)C4O)COC(=O)C)=CC(O)=CC3=[O+]C2C5=CC(O)=C(O)C(O)=C5)COC(=O)C
Compound: 2-(4-Methyl-1,3-pentadienyl)anthraquinone
SMILES: O=C1C2=C(C(=O)C=3C1=CC=CC3)C=CC(=C2)/C=C/C=C(C)C
Compound: 5,2'-Dihydroxy-7,8,6'-trimethoxyflavone 2'-glucuronide
SMILES: O1[C@H]([C@@H](O)C(O)C(O)[C@@H]1OC=2C(C=3OC4=C(C(=O)C3)C(O)=CC(OC)=C4OC)=C(OC)C=CC2)C(O)=O
Compound: D-erythrose 4-phosphate(2-)
SMILES: [H]C(=O)[C@H](O)[C@H](O)COP([O-])([O-])=O
Compound: Dehydrocyanaropicrin
SMILES: O1C2C3C(CC(=O)C3=C)C(CC(OC(=O)C(CO)=C)C2C(C1=O)=C)=C
Compound: 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(2-hydroxy-2-methyl-3-oxo-1-phenylbutyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid
SMILES: S(C(C(O)(C)C(=O)C)C1=CC=CC=C1)CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O
Compound: 1,1'-(Tetrahydro-6a-hydroxy-2,3a,5-trimethylfuro[2,3-d]-1,3-dioxole-2,5-diyl)bis-ethanone
SMILES: O1C2(OC(OC2(O)CC1(C)C(=O)C)(C)C(=O)C)C
Compound: Unshuoside A
SMILES: O1C(C(O)C(O)C(O)C1OCC(O)(CCC=C(C)C)C=C)CO
Compound: Ceanothenic acid
SMILES: OC(=O)[C@]12[C@]3([C@@]([C@@]4([C@@](CC3)(C(C=C4)(C)C)[H])C)(CC[C@@]1([C@@]5([C@@](CC2)(CC[C@H]5C(C)=C)C(O)=O)[H])[H])[H])C
Compound: [5-(5,7-dihydroxy-6-{4-hydroxy-6-methyl-5-oxo-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}-4-oxo-4H-chromen-2-yl)-2-hydroxyphenyl]oxidanesulfonic acid
SMILES: S(OC=1C=C(C=2OC3=C(C(O)=C(C4OC(C(=O)C(O)C4OC5OC(C(O)C(O)C5O)C)C)C(O)=C3)C(=O)C2)C=CC1O)(O)(=O)=O
Compound: 4-[(2-Methyl-3-furanyl)thio]-5-nonanone
SMILES: S(C(CCC)C(=O)CCCC)C1=C(OC=C1)C
Compound: 6alpha,9alpha-Difluoroprednisolone-17-butyrate
SMILES: F[C@@]12[C@]([C@]3([C@@]([C@](OC(=O)CCC)(CC3)C(=O)CO)(C[C@@H]1O)C)[H])(C[C@H](F)C=4[C@]2(C)C=CC(=O)C4)[H]
Compound: 2-Hexylthiophene
SMILES: S1C(CCCCCC)=CC=C1
Compound: Epimedoside E
SMILES: O(C1[C@@H](O)[C@@H](O)C(O[C@H]1OC=2C(=O)C3=C(OC2C4=CC=C(O)C=C4)C(=C(O[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO)C=C3O)CC=C(C)C)C)[C@@H]6OC[C@@H](O)C(O)C6O
Compound: hydroxyisovaleroyl carnitine
SMILES: O(C(O)(C[N+](C)(C)C)CC([O-])=O)C(=O)CC(C)C
Compound: {2-[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxidanesulfonic acid
SMILES: S(OC1C(O)C(O)C(OC1C2=C(O)C3=C(OC(=CC3=O)C4=CC=C(OC)C=C4)C=C2O)CO)(O)(=O)=O
Compound: Mangalkanyl glucoside
SMILES: O(C1C(CCCCCCCCC)CCC=C1)C2OC(C(O)C(O)C2O)CO
Compound: 2-hydroxy-3-[3-(4-hydroxy-3-methylbut-2-en-1-yl)-4-(sulfooxy)phenyl]propanoic acid
SMILES: S(OC1=C(C=C(CC(O)C(O)=O)C=C1)C/C=C(/CO)\C)(O)(=O)=O
Compound: Cer(d14:2(4E,6E)/18:1(9Z))
SMILES: O[C@@H]([C@@H](NC(=O)CCCCCCC/C=C\CCCCCCCC)CO)\C=C\C=C\CCCCCCC
Compound: 2-Propenyl cyclohexanepentanoate
SMILES: O(C(=O)CCCCC1CCCCC1)CC=C
Compound: Dioctyl hexanedioate
SMILES: O(CCCCCCCC)C(=O)CCCCC(OCCCCCCCC)=O
Compound: Acetylpterosin C
SMILES: OC1C(C(=O)C2=C1C=C(C(=C2C)CCOC(=O)C)C)C
Compound: gamma-L-Glutamyl-S-(2-carboxy-1-propyl)cysteinylglycine
SMILES: S(CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)CC(C)C(O)=O
Compound: 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6-dimethoxy-3,4-dihydro-2H-1-benzopyran-4-one
SMILES: O1C(C(OC)C(=O)C2=C1C=C(O)C(OC)=C2O)C3=CC(O)=C(OC)C=C3
Compound: D-mannitol
SMILES: OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
Compound: 1-Octen-3-yl glucoside
SMILES: O1C(C(O)C(O)C(O)C1OC(CCCCC)C=C)CO
Compound: 1-O-p-Coumaroyl-(b-D-glucose 6-O-sulfate)
SMILES: S(OCC1OC(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C(O)C1O)(O)(=O)=O
Compound: 3,4,5-trihydroxy-6-{[1-(4-methoxyphenyl)pentan-3-yl]oxy}oxane-2-carboxylic acid
SMILES: O1C(OC(CCC2=CC=C(OC)C=C2)CC)C(O)C(O)C(O)C1C(O)=O
Compound: 5-(acetyloxy)-4,14-dihydroxy-9-oxo-8,17-dioxatetracyclo[8.7.0.0?,?.0??,??]heptadeca-1(10),2,4,6,11,13,15-heptaen-13-yl acetate
SMILES: O1C2=C(C=3C1=CC(O)=C(OC(=O)C)C3)C(OC=4C2=CC(O)=C(OC(=O)C)C4)=O
Compound: 3,4,5-trihydroxy-6-{5-methoxy-2-[(1E)-3-oxopent-1-en-1-yl]phenoxy}oxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1OC2=C(C=CC(OC)=C2)/C=C/C(=O)CC)C(O)=O
Compound: PHHdiA-PI
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCC(O)/C=C/C(O)=O)COC(=O)CCCCCCCCCCCCCCC)(O)=O
Compound: Pelargonidin 3-O-[2-O-(beta-D-xylopyranosyl)-6-O-(methyl-malonyl)-bata-D-galactopyranoside]
SMILES: O(C1[C@@H](O)[C@@H](O)C(O[C@H]1OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)COC(=O)CC(OC)=O)[C@@H]5OC[C@@H](O)[C@H](O)C5O
Compound: Vanillin isobutyrate
SMILES: O(C(=O)C(C)C)C1=C(OC)C=C(C=C1)C=O
Compound: gamma-CEHC Glc
SMILES: O1C(CCC=2C1=C(C(=C(O[C@@H]3OC([C@@H](O)[C@H](O)C3O)CO)C2)C)C)(CCC(O)=O)C
Compound: 3-alpha,20-alpha-dihydroxy-5-beta-pregnane 3-glucuronide
SMILES: O(C1CC2C(C3C(C4C(C(CC4)C(O)C)(CC3)C)CC2)(CC1)C)C5OC(C(O)C(O)C5O)C(O)=O
Compound: 3alpha,21-Dihydroxy-5beta-pregnane-11,20-dione
SMILES: CC12CC(=O)C3C(CCC4C[C@H](O)CCC34C)C1CCC2C(=O)CO
Compound: chlorophyllide a
SMILES: CCC1=C(C)C2=Cc3c(C=C)c(C)c4C=C5[C@@H](C)[C@H](CCC(O)=O)C6=[N+]5[Mg--]5(n34)n3c(=CC1=[N+]25)c(C)c1C(=O)[C@H](C(=O)OC)C6=c31
Compound: (6E)-(8S)-8,25-dihydroxy-9,10-seco-4,6,10(19)-cholestatrien-3-one
SMILES: O[C@]1([C@]2([C@@]([C@](CC2)([C@@H](CCCC(O)(C)C)C)[H])(CCC1)C)[H])/C=C/C=3C(CCC(=O)C3)=C
Compound: Sorbitan laurate
SMILES: O1C(C(O)C(O)C1)C(O)COC(=O)CCCCCCCCCCC
Compound: Schleicherastatin 5
SMILES: O=C1[C@]2([C@]3([C@@]([C@](CC3)([C@@H]([C@H](O)C[C@H](C(C)C)CC)C)[H])(CC[C@@]2([C@@]4(C(=C1)C[C@@H](O)CC4)C)[H])C)[H])[H]
Compound: (5-ethenyl-2-hydroxyphenyl)oxidanesulfonic acid
SMILES: S(OC=1C=C(C=CC1O)C=C)(O)(=O)=O
Compound: N,2,3-Trimethyl-2-(1-methylethyl)butanamide
SMILES: O=C(NC)C(C(C)C)(C(C)C)C
Compound: (2,6-dihydroxy-4-{4-hydroxy-7-methyl-11-oxo-2,8-dioxatricyclo[7.3.1.0?,??]trideca-1(12),3,5(13),6,9-pentaen-3-yl}phenoxy)dihydroxyoxo-?-sulfanylium
SMILES: S(OC=1C(O)=CC(C=2OC=3C4=C(C2O)C=C(OC4=CC(=O)C3)C)=CC1O)(O)(=O)=O
Compound: 13-Tetradecene-1,3-diyne-6,7-diol
SMILES: OC(CCCCCC=C)C(O)CC#CC#C
Compound: 3'-(2'',3''-Digalloyl-4'',6''-hexahydroxydiphenoylglucosyl)-phloroacetophenone
SMILES: O1C2C(OC(=O)C=3C(C=4C(C(OC2)=O)=C(O)C(O)=C(O)C4)=CC(O)=C(O)C3O)C(OC(=O)C5=CC(O)=C(O)C(O)=C5)C(OC(=O)C6=CC(O)=C(O)C(O)=C6)C1C7=C(O)C(=C(O)C=C7O)C(=O)C
Compound: 7-Ethoxy-4-methyl-2H-1-benzopyran-2-one
SMILES: O1C2=C(C(=CC1=O)C)C=CC(OCC)=C2
Compound: {3-[(1E)-3-hydroxyprop-1-en-1-yl]phenyl}oxidanesulfonic acid
SMILES: S(OC=1C=C(C=CC1)/C=C/CO)(O)(=O)=O
Compound: Isorientin 4'-O-glucoside 2''-O-p-hydroxybenzoagte
SMILES: O1[C@](C(OC(=O)C2=CC=C(O)C=C2)[C@@H](O)[C@H](O)C1CO)(C3=C(O)C4=C(OC(=CC4=O)C5=CC(O)=C(O[C@@H]6OC([C@@H](O)[C@H](O)C6O)CO)C=C5)C=C3O)[H]
Compound: 5-Butyl-2-furanoctanoic acid
SMILES: O1C(CCCCCCCC(O)=O)=CC=C1CCCC
Compound: Okanin 4-methyl ether 4'-O-(2''-O-caffeoyl-6''-O-acetylglucoside)
SMILES: O1C([C@@H](O)[C@H](O)C(OC(=O)/C=C/C2=CC(O)=C(O)C=C2)[C@@H]1OC3=C(O)C(O)=C(C=C3)C(=O)/C=C/C4=CC(O)=C(OC)C=C4)COC(=O)C
Compound: 5-Acetyl-2,4-dimethylthiazole
SMILES: S1C(=C(N=C1C)C)C(=O)C
Compound: 2-methyl-dodecanedioic acid
SMILES: OC(=O)C(CCCCCCCCCC(O)=O)C
Compound: 1-O-(2R-hydroxy-pentadecyl)-sn-glycerol
SMILES: O[C@H](CCCCCCCCCCCCC)COC[C@@H](O)CO
Compound: N-(1-Deoxy-1-fructosyl)histidine
SMILES: O1C(O)([C@@H](O)[C@H](O)[C@H]1CO)CN[C@@H](CC=2NC=NC2)C(O)=O
Compound: 24-northornasterol A
SMILES: O[C@@H]1[C@@]2([C@@](C=3[C@]([C@]4([C@@]([C@](CC4)([C@@](O)(CC(=O)C(C)C)C)[H])(CC3)C)[H])(C1)[H])(CC[C@H](O)C2)C)[H]
Compound: Histidinyl-Gamma-glutamate
SMILES: O=C(NC(=O)CCC(N)C(O)=O)C(N)CC=1NC=NC1
Compound: 3-(1,1-Dimethylallyl)scopoletin 7-glucoside
SMILES: O1C(C(O)C(O)C(O)C1OC=2C=C3OC(=O)C(C(C)(C)C=C)=CC3=CC2OC)CO
Compound: (1S,2S,4R,8R)-p-Menthane-1,2,8,9-tetrol
SMILES: OC1(C(O)CC(CC1)C(O)(CO)C)C
Compound: Kaempferol 7,4'-dimethyl ether 3-O-sulfate
SMILES: S(OC1=C(OC=2C(C1=O)=C(O)C=C(OC)C2)C3=CC=C(OC)C=C3)(O)(=O)=O
Compound: 3-(3-Methylbutyl)tricetin 5-neohesperidoside
SMILES: O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC=2C3=C(OC(=C(C3=O)CCC(C)C)C4=CC(O)=C(O)C(O)=C4)C=C(O)C2)CO)[C@@H]5OC([C@H](O)[C@H](O)C5O)C
Compound: 5-Hydroxysebacate
SMILES: OC(CCCCC(O)=O)CCCC(O)=O
Compound: 6-{4-[3-(3,7-dimethylocta-2,6-dien-1-yl)-5,7-dihydroxy-6-(4-hydroxy-3-methylbut-2-en-1-yl)-4-oxo-4H-chromen-2-yl]-3-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1OC2=CC(O)=C(C=3OC4=C(C(=O)C3C/C=C(\CCC=C(C)C)/C)C(O)=C(C(O)=C4)C/C=C(/CO)\C)C=C2)C(O)=O
Compound: 3-Ethylpyridine
SMILES: N=1C=C(CC)C=CC1
Compound: 3,4,5-trihydroxy-6-[(4,5,6-trihydroxy-2-{[(3-methoxy-3-oxopropanoyl)oxy]methyl}oxan-3-yl)oxy]oxane-2-carboxylic acid
SMILES: O(C1C(O)C(O)C(OC1COC(=O)CC(OC)=O)O)C2OC(C(O)C(O)C2O)C(O)=O
Compound: PS(20:5(5Z,8Z,11Z,14Z,17Z)/0:0)
SMILES: P(OC[C@H](O)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)(OC[C@H](N)C(O)=O)(O)=O
Compound: 6-(4,5-dihydroxy-2-{3,5,7-trihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-1-benzopyran-2-yl}phenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1CO)C2=C(O)C=3CC(O)C(OC3C=C2O)C=4C(OC5OC(C(O)C(O)C5O)C(O)=O)=CC(O)=C(O)C4
Compound: Coumaperine
SMILES: O=C(N1CCCCC1)/C=C/C=C/C2=CC=C(O)C=C2
Compound: Mulberroside F
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=3OC(C=4C=C(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)C=C(O)C4)=CC3C=C2)CO
Compound: 12R-acetoxy-punaglandin 3
SMILES: ClC1=C[C@@](OC(=O)C)(/C(=C\[C@H](OC(=O)C)[C@@H](OC(=O)C)CCCC(OC)=O)/C1=O)C/C=C\C/C=C\CC
Compound: (6R,8Z)-6-Hydroxy-3-oxotetradecenoic acid
SMILES: O[C@H](CCC(=O)CC(O)=O)C/C=C\CCCCC
Compound: {[1-(4-methoxyphenyl)-4-methylpent-1-en-3-yl]oxy}sulfonic acid
SMILES: S(OC(C(C)C)/C=C/C1=CC=C(OC)C=C1)(O)(=O)=O
Compound: (1S,3R,4R)-8,10-Dihydroxyfenchone 10-O-b-D-glucoside
SMILES: O(CC12CC(C(C1=O)(CO)C)CC2)C3OC(C(O)C(O)C3O)CO
Compound: Methyl DL-Leucate
SMILES: OC(CC(C)C)C(OC)=O
Compound: N-Methoxyspirobrassinol methyl ether
SMILES: S1C2(C(OC)N(OC)C=3C2=CC=CC3)CN=C1SC
Compound: Armillaric acid
SMILES: O[C@@]12[C@@]([C@@]3([C@@](CC(C3)(C)C)(C=C1C(O)=O)[H])[H])(C[C@H]2OC(=O)C=4C(=CC(O)=CC4O)C)C
Compound: 2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-[4-hydroxy-3-(sulfooxy)phenyl]propanoic acid
SMILES: S(OC=1C=C(CC(OC(=O)/C=C/C2=CC(O)=C(O)C=C2)C(O)=O)C=CC1O)(O)(=O)=O
Compound: 4-carboxy-5-cholesta-8,24-dien-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)[H])(CC3)C)CC2)(CC1)C)[H])C(O)=O
Compound: fluoren-9-ol
SMILES: OC1c2ccccc2-c2ccccc12
Compound: Caffeoylmalic acid
SMILES: O(C(CC(O)=O)C(O)=O)C(=O)\C=C\C1=CC(O)=C(O)C=C1
Compound: simvastatin hydroxy acid
SMILES: O([C@@H]1[C@@]2([C@H]([C@H](C=CC2=C[C@@H](C1)C)C)CC[C@@H](O)C[C@@H](O)CC(O)=O)[H])C(=O)C(CC)(C)C
Compound: Notoginsenoside R10
SMILES: O(C1C2C(C3C(C4(C(C(O)C3)C(CC4)C(=O)C)C)(C1)C)(CCC(O)C2(C)C)C)C5OC(C(O)C(O)C5O)CO
Compound: (3S,5R,6R,6'S)-6,7-Didehydro-5,6-dihydro-3,5,6'-trihydroxy-13,14,20-trinor-3'-oxo-beta,epsilon-caroten-19',11'-olide 3-acetate
SMILES: O(C1CC(C(C(O)(C1)C)=C=C/C(/C)=C/C=C/C=C/C=C(/C=C/2\OC(=O)C(\C=C\C3(O)C(CC(=O)C=C3C)(C)C)=C2)\C)(C)C)C(=O)C
Compound: 1-O-Caffeoyl-(b-D-glucose 6-O-sulfate)
SMILES: S(OCC1OC(OC(=O)/C=C/C2=CC(O)=C(O)C=C2)C(O)C(O)C1O)(O)(=O)=O
Compound: Physapruin B
SMILES: OC12C(C(O)(CC1)C(O)(C3OC(=O)C(=C(C3)C)C)C)(CCC4C2CC(OC(=O)C)C5(OCCCC)C4(C)C(=O)C=CC5)C
Compound: Schizotenuin F
SMILES: O(C(CC1=CC(O)=C(O)C=C1)C(O)=O)C(=O)/C=C/C2=CC(O)=C(O/C(=C\C3=CC(O)=C(O)C=C3)/C(OC)=O)C=C2
Compound: PG(20:1(11Z)/0:0)
SMILES: P(OC[C@H](O)COC(=O)CCCCCCCCC/C=C\CCCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: Epimedin B
SMILES: O([C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@H]1OC=2C(=O)C3=C(OC2C4=CC=C(OC)C=C4)C(=C(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)C=C3O)CC=C(C)C)C)[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O
Compound: 3-Hydroxy-4-aminopyridine sulfate
SMILES: S(OC1=C(N)C=CN=C1)(O)(=O)=O
Compound: keto-D-fructose 1,6-bisphosphate
SMILES: O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)C(=O)COP(O)(O)=O
Compound: 15-Deacetylneosolaniol
SMILES: O1C2(C3(C4(C(OC2C(O)C3OC(=O)C)C=C(C(O)C4)C)CO)C)C1
Compound: PHHdiA-PA
SMILES: P(OC[C@H](OC(=O)CCC(O)/C=C/C(O)=O)COC(=O)CCCCCCCCCCCCCCC)(O)(O)=O
Compound: Isomollupentin
SMILES: O1[C@](C(O)[C@@H](O)[C@@H](O)C1)(C2=C(O)C3=C(OC(=CC3=O)C4=CC=C(O)C=C4)C=C2O)[H]
Compound: 6-{[2-(2,4-dihydroxyphenyl)-5-hydroxy-3-[(6E)-8-hydroxy-3,7-dimethylocta-2,6-dien-1-yl]-6-(3-methylbut-2-en-1-yl)-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(OC2=C(C(O)=C3C(OC(=C(C3=O)C/C=C(\CC/C=C(/CO)\C)/C)C4=C(O)C=C(O)C=C4)=C2)CC=C(C)C)C(O)C(O)C(O)C1C(O)=O
Compound: DG(18:2n6/0:0/22:6n3)
SMILES: O(C(=O)CCCCCCC/C=C\C/C=C\CCCCCC)C[C@@H](O)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
Compound: 6,2'4'-Trihydroxy-2-phenylbenzofuran
SMILES: O1C(C2=C(O)C=C(O)C=C2)=CC3=C1C=C(O)C=C3
Compound: Panaquinquecol 7
SMILES: O1C(C1CC#CC#CC(=O)CCO)CCCCCCC
Compound: b-D-Xylopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-D-fucose
SMILES: O1C(OC2C(O)C(O)C(OC2O)C)C(O)C(O)C(OC3OCC(O)C(O)C3O)C1C
Compound: Galactopinitol B
SMILES: O([C@@H]1[C@@H](O)[C@H](OC)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO
Compound: trans-p-Menthane-7,8-diol 8-glucoside
SMILES: O(C(C1CCC(CC1)CO)(C)C)C2OC(C(O)C(O)C2O)CO
Compound: 14,19-Dihydroaspidospermatine
SMILES: O(C=1C=2N(C3C4(C5N(CC4)CCC(C5CC)C3)C2C=CC1)C(=O)C)C
Compound: Sanguisorbic acid dilactone
SMILES: O1C2=C3C=4C(C(OC=5C(O)=C(O)C=C(C5)C(O)=O)=C(O)C(=O)C4OC(O)=C3C=C(O)C2=O)=C1O
Compound: Allyl butyrate
SMILES: O(C(=O)CCC)CC=C
Compound: 2-oxo-3-[4-(sulfooxy)phenyl]propanoic acid
SMILES: S(OC1=CC=C(CC(=O)C(O)=O)C=C1)(O)(=O)=O
Compound: 1-Isobutanol
SMILES: O1C(C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1OC2=CC=C(C=C2)CNC(OC)=O)C
Compound: Glyceryl lactopalmitate
SMILES: S1C(=NN2C(=NN=C12)C=3NN=C(C3)C4=CC=CC=C4)C5=C(OC)C=CC=C5OC
Compound: Dihydrocordoin
SMILES: O(C1=CC(O)=C(C(=O)CCC2=CC=CC=C2)C=C1)CC=C(C)C
Compound: 7-oxo-11E-Tetradecenoic acid
SMILES: O=C(CCCCCC(O)=O)CCC/C=C/CC
Compound: 8-Hydroxy-5,6-octadienoic acid
SMILES: OC(=O)CCCC=C=CCO
Compound: 5-Hydroxy-7,4'-dimethoxy-6,8-di-C-prenylflavanone 5-O-galactoside
SMILES: O1C(C(O)C(O)C(O)C1OC2=C3C(OC(CC3=O)C4=CC=C(OC)C=C4)=C(C(OC)=C2C)C)CO
Compound: 4-nitroquinoline N-oxide
SMILES: [O-][N+](=O)c1cc[n+]([O-])c2ccccc12
Compound: (25R)-3alpha,7alpha,12alpha-trihydroxy-5alpha-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](CCC[C@@H](C)C(O)=O)C)[H])[H])C
Compound: Kaempferol 7,4'-dimethyl ether 3-(6''-(E)-p-coumarylglucoside)
SMILES: O1[C@@H]([C@@H](O)C(O)C(O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(OC)C3)C4=CC=C(OC)C=C4)COC(=O)/C=C/C5=CC=C(O)C=C5
Compound: (-)-trans-C75
SMILES: O1[C@@H](CCCCCCCC)C(C(C1=O)=C)C(O)=O
Compound: 3',4',5,7,8-Pentamethoxyflavanone
SMILES: O1C(CC(=O)C2=C1C(OC)=C(OC)C=C2OC)C3=CC(OC)=C(OC)C=C3
Compound: Atrovirisidone
SMILES: O1C=2C(=C(CC=C(C)C)C(O)=C(OC)C2OC=3C(C1=O)=C(O)C=C(O)C3)CC=C(C)C
Compound: Vitexin 2''-p-hydroxybenzoate
SMILES: O1[C@](C(OC(=O)C2=CC=C(O)C=C2)[C@@H](O)[C@H](O)C1CO)(C=3C=4OC(=CC(=O)C4C(O)=CC3O)C5=CC=C(O)C=C5)[H]
Compound: 6-(4-{5,7-dihydroxy-3-[(2Z)-4-hydroxy-3-(4-methylpent-3-en-1-yl)but-2-en-1-yl]-6-(3-methylbut-2-en-1-yl)-4-oxo-4H-chromen-2-yl}-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1OC2=CC(O)=C(C=3OC4=C(C(=O)C3C/C=C(/CCC=C(C)C)\CO)C(O)=C(C(O)=C4)CC=C(C)C)C=C2)C(O)=O
Compound: 3-(2,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4,6,7-triol
SMILES: O1CC(C(O)C=2C1=CC(O)=C(O)C2)C=3C(O)=CC(O)=C(O)C3
Compound: Nonyl octanoate
SMILES: O(CCCCCCCCC)C(=O)CCCCCCC
Compound: Catechin 3',5-diglucoside
SMILES: O1C(C(O)C(O)C(O)C1OC=2C=3CC(O)C(OC3C=C(O)C2)C4=CC(OC5OC(C(O)C(O)C5O)CO)=C(O)C=C4)CO
Compound: NADH
SMILES: NC(=O)C1=CN(C=CC1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O
Compound: 6-[4-(2-carboxyeth-1-en-1-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1OC2=C(OC)C=C(C=C2)/C=C/C(O)=O)C(O)=O
Compound: 6-(3,4-dihydroxyphenyl)-13-hydroxy-12-(4-hydroxy-3-methoxyphenyl)-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,11-dioxatricyclo[8.4.0.0?,?]tetradeca-1,7,9-trien-4-one
SMILES: O1C(OC2=C3C(CC(OC3=C4CC(O)C(OC4=C2)C5=CC(OC)=C(O)C=C5)=O)C6=CC(O)=C(O)C=C6)C(O)C(O)C(O)C1CO
Compound: Neryl rhamnosyl-glucoside
SMILES: O1C(C(O)C(O)C(O)C1OC/C=C(\CCC=C(C)C)/C)COC2OC(C(O)C(O)C2O)C
Compound: 6-{[2-(2,4-dihydroxyphenyl)-3-(3,7-dimethylocta-2,6-dien-1-yl)-5-hydroxy-6-(3-methylbut-2-en-1-yl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(OC2=C(C(O)=C3C(=O)C(C(OC3=C2)C4=C(O)C=C(O)C=C4)C/C=C(\CCC=C(C)C)/C)CC=C(C)C)C(O)C(O)C(O)C1C(O)=O
Compound: N-Nitroethylenediamine
SMILES: [O-][N+](=O)NCCN
Compound: Riboflavine 2',3',4',5'-tetrabutanoate
SMILES: O(C(C(OC(=O)CCC)C(OC(=O)CCC)COC(=O)CCC)CN1C2=C(N=C3C1=NC(=O)NC3=O)C=C(C(=C2)C)C)C(=O)CCC
Compound: gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine
SMILES: O1N(CC(NC(=O)CCC(N)C(O)=O)C(O)=O)C=CC1=O
Compound: Panaxatriol
SMILES: O[C@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@@]([C@H](O)C3)(C([C@@H](O)CC4)(C)C)[H])C)(C1)[H])C)(CC[C@@]2([C@@]5(OC(CCC5)(C)C)C)[H])C)[H]
Compound: Phytal
SMILES: O=C\C=C(\CCCC(CCCC(CCCC(C)C)C)C)/C
Compound: Gibberellin A75
SMILES: O1C23C4C5(C(C2C(C(O)C(O)C3)(C1=O)C)C(O)=O)CC(O)(CC4)C(C5O)=C
Compound: 15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside
SMILES: O1C2(C3(C4(C(OC2C(O)C3OC5OC(C(O)C(O)C5O)CO)C=C(CC4)C)COC(=O)C)C)C1
Compound: PA(8:0/i-14:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCC(C)C)COC(=O)CCCCCCC)(O)(O)=O
Compound: Catechin 7-O-apiofuranoside
SMILES: O1[C@@H](OC=2C=C3O[C@@H]([C@@H](O)CC3=C(O)C2)C4=CC(O)=C(O)C=C4)[C@H](O)[C@](O)(C1)CO
Compound: Sandoricin
SMILES: O1[C@]23[C@@]([C@@H](OC(=O)C)C[C@]([C@]4([C@@]1(C[C@H](OC(=O)C)C([C@@H]4CC(OC)=O)(C)C)[H])C)(C2=C)[H])([C@H](OC(=O)[C@H]3O)C=5C=COC5)C
Compound: Apigenin 7-(6''-malonylneohesperidoside)
SMILES: O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC=C(O)C=C4)COC(=O)CC(O)=O)[C@@H]5OC([C@H](O)[C@H](O)C5O)C
Compound: methyl 5-hydroperoxy-6,8,9,11-bisepidioxy-12,14-eicosadienoate
SMILES: O1OC(CC1C2OOC(C2)/C=C/C=C/CCCCC)C(OO)CCCC(OC)=O
Compound: Jurubine
SMILES: O1[C@@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@@]5([C@@](CC4)(C[C@@H](N)CC5)[H])C)(CC3)[H])[H])(C2)[H])C)([C@@H]([C@@]1(O)CC[C@H](CO[C@@H]6O[C@@H]([C@@H](O)C(O)C6O)CO)C)C)[H])[H]
Compound: 5-Cholestan-3-ol-6-one
SMILES: O=C1[C@@]2(C(C3C(C4C(C(CC4)C(CCCC(C)C)C)(CC3)C)C1)(CCC(O)C2)C)[H]
Compound: (2E,8E)-Piperamide-C9:2
SMILES: O=C(N1CCCC1)/C=C/CCCC/C=C\C2=CC=3OCOC3C=C2
Compound: 3beta,15alpha-Diacetoxylanosta-8,24-dien-26-oic acid
SMILES: O(C1C2(C(C(C1)C(CC/C=C(/C)\C(O)=O)C)(CCC=3C4(C(C(C(OC(=O)C)CC4)(C)C)CCC23)C)C)C)C(=O)C
Compound: mandelonitrile
SMILES: OC(C#N)c1ccccc1
Compound: Kaempferol 3-(2''-acetylrhamnoside)
SMILES: O1C([C@H](O)C(O)[C@H](OC(=O)C)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)C
Compound: Osmundalin
SMILES: O1C(C(O)C(O)C(O)C1OC2C(OC(=O)C=C2)C)CO
Compound: Captopril-cysteine disulfide
SMILES: S(SC[C@H](N)C(O)=O)C[C@H](C(=O)N1[C@@H](CCC1)C(O)=O)C
Compound: 6-[(2-carboxyacetyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1OC(=O)CC(O)=O)C(O)=O
Compound: 6-(5-ethyl-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(OC2=CC(CC)=CC(O)=C2O)C(O)C(O)C(O)C1C(O)=O
Compound: Ethyl maltol
SMILES: O1C(CC)=C(O)C(=O)C=C1
Compound: 2-{[hydroxy(2,4,6-trihydroxyphenyl)methylidene]amino}acetic acid
SMILES: OC1=C(C(O)=CC(O)=C1)C(=O)NCC(O)=O
Compound: Limocitrol 3-glucoside
SMILES: O1[C@@H]([C@@H](O)C(O)C(O)[C@H]1OC2=C(OC=3C(C2=O)=C(O)C(OC)=C(O)C3OC)C4=CC(OC)=C(O)C=C4)CO
Compound: 2-(4-Methyl-5-thiazolyl)ethyl propionate
SMILES: S1C(CCOC(=O)CC)=C(N=C1)C
Compound: 8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid
SMILES: SC(CCCCC(O)=O)CCSCN
Compound: Melledonal A
SMILES: O[C@@]12[C@@]([C@@]3([C@@](O)(CC([C@@H]3O)(C)C)C=C1C=O)[H])(C[C@H]2OC(=O)C=4C(=CC(O)=CC4O)C)C
Compound: Ribosylzeatin phosphate
SMILES: P(OCC1OC(N2C3=NC=NC(NC/C=C(/CO)\C)=C3N=C2)C(O)C1O)(O)(O)=O
Compound: O-Desmethylvenlafaxine glucuronide
SMILES: OC1(C(CN)C2=CC=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=C2)CCCCC1
Compound: N-Salicyloylaspartic acid
SMILES: OC(=O)C(NC(=O)C=1C(O)=CC=CC1)CC(O)=O
Compound: 7alpha,8alpha-Dihydroxycalonectrin
SMILES: O1C2(C3(C4(C(OC2C(OC(=O)C)C3)C=C(C(O)C4O)C)COC(=O)C)C)C1
Compound: Isolariciresinol 9'-O-alpha-L-arabinofuranoside
SMILES: O(CC1C(CC=2C(C1C3=CC(OC)=C(O)C=C3)=CC(O)=C(OC)C2)CO)C4OC(C(O)C4O)CO
Compound: 6-(4-ethenyl-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1OC2=C(O)C=C(C=C2)C=C)C(O)=O
Compound: 3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside
SMILES: O1C(C(O)C(O)C(O)C1OC=2C=C(CCCO)C=CC2O)CO
Compound: 3-carboxy-4-methyl-5-(1-hydroxypropyl)-2-furanpropionic acid
SMILES: O1C(C(O)CC)=C(C(=C1CCC(O)=O)C(O)=O)C
Compound: 2-Ethoxy-3-methylpyrazine
SMILES: O(C1=NC=CN=C1C)CC
Compound: Myricanol 5-glucoside
SMILES: O1C(C(O)C(O)C(O)C1OC=2C=3CCCCC(O)CCC4=CC(C(C3)=C(OC)C2OC)=C(O)C=C4)CO
Compound: OS-PG
SMILES: P(OC[C@H](OC(=O)CCC(O)=O)COC(=O)CCCCCCC/C=C\CCCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: 24-Hydroxyglycyrrhetic acid
SMILES: OC1C(C2C(C3C(C4(C(C5C(CC4)(CCC(C5)(C)C(O)=O)C)=CC3=O)C)(CC2)C)(CC1)C)(CO)C
Compound: exo-2-Methyl-3-methylenebicyclo[2.2.1]heptan-2-ol
SMILES: OC1(C2CC(CC2)C1=C)C
Compound: 1,5,5,8-Tetramethyl-12-thiabicyclo[9.1.0]dodeca-3,7-diene
SMILES: S1C2(C1CCC(=CCC(C=CC2)(C)C)C)C
Compound: 6-(Hydroxymethyl)-2,4(1H,3H)-pteridinedione
SMILES: O=C1NC(=O)NC2=NC=C(N=C21)CO
Compound: 3,7,7,10-Tetramethyl-12-thiabicyclo[9.1.0]dodeca-3,7-diene
SMILES: S1C2C(CC=C(CCC=C(CC12)C)C)(C)C
Compound: 2-(methylamino)acetaldehyde
SMILES: O=CCNC
Compound: 2-hydroxy-3-[4-hydroxy-3-(sulfooxy)phenyl]propanoic acid
SMILES: S(OC=1C=C(CC(O)C(O)=O)C=CC1O)(O)(=O)=O
Compound: 3,4,5-trihydroxy-6-({4-hydroxy-2-methyl-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl}oxy)oxane-2-carboxylic acid
SMILES: O1C(C(OC2OC(C(O)C(O)C2O)C(O)=O)C(O)C(OC3OC(C(O)C(O)C3O)C)C1OCC4OC(O)C(O)C(O)C4O)C
Compound: N-methylphenylethanolamine
SMILES: CNCC(O)c1ccccc1
Compound: (3beta,5alpha,6beta,9alpha,22E,24R)-23-Methylergosta-7,22-diene-3,5,6,9-tetrol
SMILES: OC12C3(C(O)(C(O)C=C1C4C(C(CC4)C(C)/C=C(/C(C(C)C)C)\C)(CC2)C)CC(O)CC3)C
Compound: Chrycolide
SMILES: S1C(C2OC(=O)C3=C2C=CC=C3O)=CC=C1
Compound: Prehumulinic acid
SMILES: OC1C(C(O)=C(C1=O)C(=O)CCC(C)C)CC=C(C)C
Compound: 3-(3-hydroxyphenyl)-2-phenyl-4-[(E)-2-phenylethenyl]-2,3-dihydro-1-benzofuran-6-ol
SMILES: O1C(C(C=2C1=CC(O)=CC2/C=C/C3=CC=CC=C3)C4=CC(O)=CC=C4)C5=CC=CC=C5
Compound: DG(8:0/a-13:0/0:0)
SMILES: O(C(=O)CCCCCCCCC(CC)C)[C@H](COC(=O)CCCCCCC)CO
Compound: (S)-p-Menth-1-ene-4,7-diol 4-glucoside
SMILES: O(C1(C(C)C)CCC(=CC1)CO)C2OC(C(O)C(O)C2O)CO
Compound: (E)-4-Isothiocyanato-1-(methylthio)-1-butene
SMILES: S(/C=C\CCN=C=S)C
Compound: Butyl lactate
SMILES: O(CCCC)C(=O)C(O)C
Compound: 6-[2-(carboxymethyl)-3,5-dihydroxy-4-(3-methylbut-2-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(OC2=C(C(O)=C(C(O)=C2)CC=C(C)C)CC(O)=O)C(O)C(O)C(O)C1C(O)=O
Compound: 2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside]
SMILES: O1C(C(O)C(O)C(O)C1OC=2C(=CC=CC2)C=O)COC3OCC(O)C(O)C3O
Compound: salicylic acid
SMILES: OC(=O)c1ccccc1O
Compound: 2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside
SMILES: O1C(C(O)C(O)C(O)C1OC2=CC(OC)=C(CC(O)CO)C=C2)CO
Compound: Plantaricin BN
SMILES: O=C1C(CCCCCCCCC(C1=O)(CCC(O)=O)CCC(O)=O)(CCC(O)=O)CCC(O)=O
Compound: Villinol
SMILES: O1C(CC=2C=3OC4=C(C(=O)C3C(O)=CC12)C=5C(OC4OC)=CC(OC)=C(OC)C5)C(C)=C
Compound: Cinnamoside
SMILES: O(C1CC(C(C(O)(C1)C)=C=CC(=O)C)(C)C)C2OC(C(O)C(O)C2O)COC3OCC(O)(C3O)CO
Compound: Spinatoside
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(O)C=C(C=C2)C=3OC4=C(C(=O)C3OC)C(O)=C(OC)C(O)=C4)C(O)=O
Compound: 6-[2,6-dihydroxy-3-(3-methylbut-2-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1OC=2C(O)=C(CC=C(C)C)C=CC2O)C(O)=O
Compound: 4-Hydroxyphenylacetonitrile triacetylrhamnoside
SMILES: O1C(C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1OC2=CC=C(C=C2)CC#N)C
Compound: Neocuscutoside C
SMILES: O1C(C2C(C(OC2)C3=CC=4OCOC4C=C3)C1)C=5C(OC6OC(C(O)C(O)C6O)COC7OC(C(O)C(O)C7O)CO)=CC=8OCOC8C5
Compound: D-1-Deoxy-erythro-hexo-2,3-diulose
SMILES: O1C(O)(C(O)C(O)C1)C(=O)C
Compound: Todatriol glucoside
SMILES: O1C(C(O)C(O)C(O)C1OCC(O)CC=2C=C(OC)C(OC)=C(O)C2)CO
Compound: 4,4'-Dihydroxy-5,5'-diisopropyl-2,2'-dimethyl-3,6-biphenyldione
SMILES: OC=1C(C2=CC(C(C)C)=C(O)C=C2C)=C(C(=O)C(=O)C1C(C)C)C
Compound: 6-{[2-(2,4-dihydroxyphenyl)-3-(3,7-dimethylocta-2,6-dien-1-yl)-7-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(OC=2C=3C(=O)C(C(OC3C=C(O)C2)C4=C(O)C=C(O)C=C4)C/C=C(\CCC=C(C)C)/C)C(O)C(O)C(O)C1C(O)=O
Compound: 5beta-1,3,7(11)-Eudesmatrien-8-one
SMILES: O=C1CC2(C(CC1=C(C)C)C(=CC=C2)C)C
Compound: Musabalbisiane A
SMILES: O1[C@@H](O)[C@]2([C@@]3([C@@]([C@]([C@H](O)CC3)(CC(O)=O)C(O)=O)([C@H](O)C[C@H]2CO)C=O)C=O)C[C@H]1C=4C=COC4
Compound: Daphniphylline
SMILES: O([C@@H](C[C@]12[C@]3([C@@]4(N5[C@]1([C@H](CC[C@]2([C@@](C5)(CC4)[H])C)C(C)C)[H])CCC3)[H])C(=O)[C@]6([C@]7(O[C@@](OC6)(CC7)C)[H])C)C(=O)C
Compound: Longistylin C
SMILES: O(C=1C(CC=C(C)C)=C(C=C(O)C1)/C=C/C2=CC=CC=C2)C
Compound: methyl 13-butylperoxy-9,11-octadecadienoate
SMILES: O(OC(C)(C)C)C(CCCCC)/C=C/C=C/CCCCCCCC(OC)=O
Compound: Phaeophorbide b
SMILES: O=C1C(C2=C3NC(C(C3CCC(O)=O)C)=CC4=NC(C(=C4C)C=C)=CC\5=NC(C=C6N=C2C1=C6C)=C(/C5=C/O)CC)C(OC)=O
Compound: Erosnin
SMILES: O1C2=C(C=3C1=CC=4OCOC4C3)C(OC5=C2C=C6C(OC=C6)=C5)=O
Compound: PHHdiA-PC
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCC(O)/C=C/C(O)=O)COC(=O)CCCCCCCCCCCCCCC)([O-])=O
Compound: 3,4,5-trihydroxy-6-[5-methoxy-2-(3-phenylpropanoyl)phenoxy]oxane-2-carboxylic acid
SMILES: O1C(OC2=C(C(=O)CCC3=CC=CC=C3)C=CC(OC)=C2)C(O)C(O)C(O)C1C(O)=O
Compound: Bissulfine
SMILES: S(=O)=CC(C(C)C=S=O)C
Compound: Cynaroside A
SMILES: O1C2C3C(CC(OC4OC(C(O)C(O)C4O)CO)C3C)C(CCC2C(O)(C1=O)CO)=C
Compound: 7,7-Difluoro-8Z-dodecenyl acetate
SMILES: FC(F)(CCCCCCOC(=O)C)/C=C\CCC
Compound: {[1-(4-methoxyphenyl)-4-methylpentan-3-yl]oxy}sulfonic acid
SMILES: S(OC(C(C)C)CCC1=CC=C(OC)C=C1)(O)(=O)=O
Compound: meta-O-Dealkylated flecainide
SMILES: FC(F)(F)COC1=C(C(=O)NCC2NCCCC2)C=C(O)C=C1
Compound: PE(18:3(6Z,9Z,12Z)/22:4(7Z,10Z,13Z,16Z))
SMILES: P(OC[C@H](OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)(OCCN)(O)=O
Compound: Luteolin 7-(6''-malonylneohesperidoside)
SMILES: O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC(O)=C(O)C=C4)COC(=O)CC(O)=O)[C@@H]5OC([C@H](O)[C@H](O)C5O)C
Compound: 2-Methoxyxanthone
SMILES: O1C2=C(C(=O)C=3C1=CC=CC3)C=C(OC)C=C2
Compound: N-Methylschinifoline
SMILES: O(C=1C=2C(N(C(=O)C1/C=C/C(C)=C)C)=CC=CC2)C
Compound: ()-Conen
SMILES: S(P(SCC)(OCCCC)=O)CC1=CC=CC=C1
Compound: 17-phenyl-trinor-PGF2alpha amide
SMILES: O[C@@H]1[C@@H]([C@H]([C@H](O)C1)/C=C/[C@@H](O)CCC2=CC=CC=C2)C/C=C\CCCC(=O)N
Compound: Fumonisin B3
SMILES: O([C@H]([C@H](OC(=O)CC(CC(O)=O)C(O)=O)[C@@H](CCCC)C)C[C@H](C[C@H](O)CCCCCC[C@@H](O)[C@@H](N)C)C)C(=O)CC(CC(O)=O)C(O)=O
Compound: Silyhermin
SMILES: O1C(C(C2=C1C(O)=CC(=C2)[C@H]3OC=4C(C(=O)C3)=C(O)C=C(O)C4)CO)C5=CC(OC)=C(O)C=C5
Compound: Ethyl furoate
SMILES: O(CC)C(=O)C=1OC=CC1
Compound: 3-[4-hydroxy-3-(sulfooxy)phenyl]-2-oxopropanoic acid
SMILES: S(OC=1C=C(CC(=O)C(O)=O)C=CC1O)(O)(=O)=O
Compound: 4-oxo-docosanoic acid
SMILES: O=C(CCCCCCCCCCCCCCCCCC)CCC(O)=O
Compound: Leonoside B
SMILES: O(C1C(OC(=O)/C=C/C2=CC(OC)=C(O)C=C2)C(OC(OCCC3=CC(O)=C(OC)C=C3)C1O)CO)C4OC(C(O)C(O)C4OC5OCC(O)C(O)C5O)C
Compound: 1-Heptadecene-4,6-diyne-3,9-diol
SMILES: OC(CCCCCCCC)CC#CC#CC(O)C=C
Compound: [(7-hydroxy-1-oxo-1H-isochromen-3-yl)methoxy]sulfonic acid
SMILES: S(OCC=1OC(=O)C2=C(C1)C=CC(O)=C2)(O)(=O)=O
Compound: gallate
SMILES: Oc1cc(cc(O)c1O)C([O-])=O
Compound: 2,3,6-Trimethylphenol
SMILES: OC=1C(=C(C=CC1C)C)C
Compound: Monomenthyl succinate
SMILES: O(C1C(CCC(C1)C)C(C)C)C(=O)CCC(O)=O
Compound: Ethyl 4-decenoate
SMILES: O(C(=O)CC\C=C\CCCCC)CC
Compound: 3,5-dihydroxy-4-(sulfooxy)cyclohex-1-ene-1-carboxylic acid
SMILES: S(OC1C(O)CC(=CC1O)C(O)=O)(O)(=O)=O
Compound: N-(hexadecanoyl)-deoxysphing-4-enine-1-sulfonate
SMILES: S(O)(=O)(=O)C[C@H](NC(=O)CCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC
Compound: Priverogenin A
SMILES: OC1CC2(C3(C(C4(C(CC3)C(C(O)CC4)(C)C)C)CC=C2C5C1(C(O)CC(C5)(C)C)C=O)C)C
Compound: 1-Phenyl-1,3-eicosanedione
SMILES: O=C(CCCCCCCCCCCCCCCCC)CC(=O)C1=CC=CC=C1
Compound: 3,4-dihydroxy-5-(sulfooxy)cyclohex-1-ene-1-carboxylic acid
SMILES: S(OC1C(O)C(O)C=C(C1)C(O)=O)(O)(=O)=O
Compound: N-gamma-Glutamyl-S-propylcysteine
SMILES: S(CC(NC(=O)CCC(N)C(O)=O)C(O)=O)CCC
Compound: Murrayenol
SMILES: O1C(O)C(C2C3(C(C=4C(C5(C(C(C(O)C=C5)(C)C)CC4)C)CC3)(CC2)C)C)CC1C6OC6(C)C
Compound: creatine
SMILES: CN(CC(O)=O)C(N)=N
Compound: Tetrahydrofurfuryl acetate
SMILES: O1C(CCC1)COC(=O)C
Compound: PS(24:1(15Z)/24:1(15Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: (S)-Annocherine A
SMILES: OC(C1=NC=CC=2C1=CC(O)=C(OC)C2)C3=CC=C(O)C=C3
Compound: 2,3-Butanediol apiosylglucoside
SMILES: O1C(C(O)C(O)C(O)C1OC(C(O)C)C)COC2OCC(O)(C2O)CO
Compound: 1-(1-Pyrrolidinyl)-2-propanone
SMILES: O=C(CN1CCCC1)C
Compound: 1'',2''-Dihydro-8-hydroxyisopentanyl-2'-methoxy-4'-O-methylalpinumisoflavone
SMILES: O1C(CCC=2C1=C(CCC(O)(C)C)C=3OC=C(C(=O)C3C2O)C4=C(OC)C=C(OC)C=C4)(C)C
Compound: 4-(2,4-dihydroxyphenyl)-2-{3-[3-(2,4-dihydroxyphenyl)propanoyl]-2,6-dihydroxyphenyl}-6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
SMILES: O1C2(C1C(C(C(C2)C3=C(O)C=C(O)C=C3)C(O)=O)C=4C(O)=C(C=CC4O)C(=O)CCC5=C(O)C=C(O)C=C5)C
Compound: PKHdiA-PI
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCC(=O)/C=C/C(O)=O)COC(=O)CCCCCCCCCCCCCCC)(O)=O
Compound: Acetylmalonylawobanin
SMILES: O1C([C@@H](OC(=O)C)[C@H](O)C(O)[C@@H]1OC=2C3=CC(O[C@@H]4O[C@@H]([C@@H](O)C(O)C4O)COC(=O)/C=C/C5=CC=C(O)C=C5)=C([O+]=C3C=C(O)C2)C6=CC(O)=C(O)C(O)=C6)COC(=O)CC(O)=O
Compound: Ophrysanin
SMILES: O1C([C@@H](O)C(O)C(O)[C@@H]1OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)COC(=O)C(O)=O
Compound: Hexyl 3-mercaptobutanoate
SMILES: SC(CC(OCCCCCC)=O)C
Compound: {2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-6-yl]-4-hydroxy-6-methyl-5-oxooxan-3-yl}oxidanesulfonic acid
SMILES: S(OC1C(OC(C(=O)C1O)C)C2=C(O)C3=C(OC(=CC3=O)C4=CC(OC)=C(O)C=C4)C=C2O)(O)(=O)=O
Compound: 2,4-Dimethyl-1H-indole
SMILES: N1C=2C(=C(C=CC2)C)C=C1C
Compound: Neoacrimarine K
SMILES: O1C(C(C2=C1C=CC3=C2OC(=O)C=C3)C=4C=5N(C6=C(C(=O)C5C(O)=CC4OC)C=CC(OC)=C6OC)C)C(O)(C)C
Compound: PGF2alpha-11-acetate methyl ester
SMILES: O([C@H]1[C@@H]([C@H]([C@@H](O)C1)C/C=C\CCCC(OC)=O)/C=C/[C@@H](O)CCCCC)C(=O)C
Compound: Delphinidin 3-(6-p-coumaroylgalactoside)
SMILES: O1C(C(O)C(O)C(O)C1OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C4=CC(O)=C(O)C(O)=C4)COC(=O)/C=C/C5=CC=C(O)C=C5
Compound: (3b,20R,22R)-3,20,27-Trihydroxy-1-oxowitha-5,24-dienolide 3-glucoside
SMILES: OC(C1C2(C(C3C(CC2)C4(C(=CC3)CC(OC5OC(C(O)C(O)C5O)CO)CC4=O)C)CC1)C)(C6OC(=O)C(=C(C6)C)CO)C
Compound: [(16S)-5,7-dihydroxy-16-(hydroxymethyl)-8,8,10,12-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-9-oxo-17-oxa-4-azabicyclo[14.1.0]heptadec-4-en-11-yl]oxidanesulfonic acid
SMILES: S(OC1C(CCC[C@]2(OC2CC(NC(=O)CC(O)C(C(=O)C1C)(C)C)/C(/C)=C/C=3N=C(SC3)C)CO)C)(O)(=O)=O
Compound: Dehydrocarpaine II
SMILES: O1C2CCC(N=C2C)CCCCCCCC(OC3CCC(N=C3C)CCCCCCCC1=O)=O
Compound: Chrysosplenol C 6,4'-diglucoside
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C(O)=C3C(OC(C4=CC(OC)=C(O[C@@H]5O[C@H]([C@@H](O)C(O)C5O)CO)C=C4)=C(OC)C3=O)=CC2OC)CO
Compound: 5,9-tetracosadienoic acid
SMILES: OC(=O)CCC\C=C\CC\C=C\CCCCCCCCCCCCCC
Compound: 3'-(2'',3'',4'',6''-Tetrakisgalloylglucosyl)-phloroacetophenone
SMILES: O1C(C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C4=CC(O)=C(O)C(O)=C4)C1COC(=O)C5=CC(O)=C(O)C(O)=C5)C6=C(O)C(=C(O)C=C6O)C(=O)C
Compound: 4-(2-Furanylmethylene)-3,4-dihydro-2H-pyrrole
SMILES: O1C(\C=C/2\CCN=C2)=CC=C1
Compound: (S)-3-Methylthiohexyl acetate
SMILES: S(C(CCC)CCOC(=O)C)C
Compound: Corchorosol A
SMILES: OC12C3C(C4(C(O)(CC3)CC(OC5OC(C(O)C(O)C5)C)CC4)CO)CCC1(C(CC2)C=6COC(=O)C6)C
Compound: Ssioriside
SMILES: O(CC(C(CC1=CC(OC)=C(O)C(OC)=C1)CO)CC2=CC(OC)=C(O)C(OC)=C2)C3OCC(O)C(O)C3O
Compound: 1alpha,24,25,28-tetrahydroxyvitamin D2 / 1alpha,24,25,28-tetrahydroxyergocalciferol
SMILES: O[C@](\C=C\[C@H]([C@@]1([C@@]2([C@@](CC1)(/C(/CCC2)=C/C=C\3/C[C@@H](O)C[C@H](O)C3=C)[H])C)[H])C)(C(O)(C)C)CO
Compound: Capsianoside I
SMILES: O(C1C(O)C(O)C(OC1OC(CC/C=C(/CC/C=C(/CC(O)/C=C(\C)/C(O)=O)\C)\C)(C)C=C)CO)C2OC(C(O)C(O)C2O)CO
Compound: 11-methoxy-nonadecanoic acid
SMILES: O(C(CCCCCCCCCC(O)=O)CCCCCCCC)C
Compound: TG(18:2(9Z,12Z)/14:0/18:3(9Z,12Z,15Z))
SMILES: O(C(=O)CCCCCCCCCCCCC)[C@@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
Compound: 10-oxo-docosanoic acid
SMILES: O=C(CCCCCCCCCCCC)CCCCCCCCC(O)=O
Compound: Norisodomesticine
SMILES: O(C=1C2=C3[C@@](NCCC3=CC1O)(CC=4C2=CC=5OCOC5C4)[H])C
Compound: Octadecyl fumarate
SMILES: O(CCCCCCCCCCCCCCCCCC)C(=O)/C=C\C(O)=O
Compound: Tephcalostan B
SMILES: O1C(CC=2C1=CC=3OC(=O)C4=C(OC=5C4=CC=6OCOC6C5)C3C2)C=C
Compound: 14-fluoro-myristic acid
SMILES: FCCCCCCCCCCCCCC(O)=O
Compound: 4-(4-chlorophenyl)-4-hydroxypiperidine
SMILES: ClC1=CC=C(C2(O)CCNCC2)C=C1
Compound: 6-Hydroxy-5-methoxyindole glucuronide
SMILES: O1[C@@H](OC=2C=C3NC=CC3=CC2OC)[C@H](O)[C@@H](O)[C@H](O)[C@H]1C(O)=O
Compound: 6-Thioinosinic acid
SMILES: SC1(N=CN=C2N([C@@H]3O[C@@H]([C@@H](O)[C@H]3O)CO)CN=C21)C(O)=O
Compound: 2-[({3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoyloxy]-2,4,5-trihydroxyphenyl}(hydroxy)methylidene)amino]acetic acid
SMILES: O(C1=C(O)C(=CC(O)=C1O)C(=O)NCC(O)=O)C(=O)C=2C=C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)=C(O)C2
Compound: Epicatechin 3-O-gallate-(4beta->6)-epigallocatechin 3-O-gallate
SMILES: O1[C@@H]([C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@](C3=C(O)C=4C[C@@H](OC(=O)C5=CC(O)=C(O)C(O)=C5)[C@H](OC4C=C3O)C6=CC(O)=C(O)C(O)=C6)(C=7C1=CC(O)=CC7O)[H])C8=CC(O)=C(O)C=C8
Compound: N-formyl-L-aspartate(2-)
SMILES: [H]C(=O)N[C@@H](CC([O-])=O)C([O-])=O
Compound: (beta-1-O-[N-(2-hydroxymethyl-3-chlorophenyl)-anthraniloyl]-D-glucupyranuronic acid)
SMILES: ClC=1C(=C(NC=2C(C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)=O)=CC=CC2)C=CC1)CO
Compound: Amifloxacin
SMILES: FC1=C(N2CCN(CC2)C)C=C3N(NC)C=C(C(=O)C3=C1)C(O)=O
Compound: Pentadecylic acid(d3)
SMILES: OC(=O)CCCCCCCCCCCCCC([2H])([2H])[2H]
Compound: 2-(acetylamino)-1,5-anhydro-2-deoxy-3-O-b-D-galactopyranosyl-D-arabino-Hex-1-enitol
SMILES: O1[C@@H](O[C@H]2[C@H](O)[C@H](OC=C2NC(=O)C)CO)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO
Compound: Garcimangosone C
SMILES: O1C(C(O)CC2=C1C=C(O)C=3OC4=C(C(=O)C23)C(O)=C(C(O)=C4)CC=C(C)C)(C)C
Compound: 6-C-beta-D-Xylopyranosyl-8-C-alpha-L-arabinopyranosylapigenin
SMILES: O1[C@](C(O)[C@@H](O)[C@@H](O)C1)(C=2C(O)=C([C@@]3(OC[C@@H](O)[C@H](O)C3O)[H])C(O)=C4C2OC(=CC4=O)C5=CC=C(O)C=C5)[H]
Compound: 4-Deacetylneosolaniol
SMILES: O1[C@@]2([C@]3([C@@]4([C@](O[C@@]2([C@H](O)[C@H]3O)[H])(C=C([C@@H](O)C4)C)[H])COC(=O)C)C)C1
Compound: Asticolorin B
SMILES: O1[C@@]2(O)[C@]3([C@](CC(=C[C@]3(C4=C1C=C5OC=6C(C5=C4C)=C(O)C=C(C6)C)[H])C)(C7=C(OC=8C7=C(O)C=C(C8)C)C2=O)C)[H]
Compound: Furaneol 4-glucoside
SMILES: O1C(C(O)C(O)C(O)C1OC=2C(=O)C(OC2C)C)CO
Compound: 5-(4-Acetoxy-3-oxo-1-butynyl)-2,2'-bithiophene
SMILES: S1C(C=2SC=CC2)=CC=C1C#CC(=O)COC(=O)C
Compound: 5-oxo-D-proline
SMILES: OC(=O)[C@H]1CCC(=O)N1
Compound: 3,4,5-trihydroxy-6-{[1-(4-methoxyphenyl)-3-oxopentan-2-yl]oxy}oxane-2-carboxylic acid
SMILES: O1C(OC(CC2=CC=C(OC)C=C2)C(=O)CC)C(O)C(O)C(O)C1C(O)=O
Compound: 15-Acetyl-4-deoxynivalenol
SMILES: O1C2(C3(C4(C(OC2C(O)C3)C=C(C(=O)C4O)C)COC(=O)C)C)C1
Compound: 3-Hepten-2-one
SMILES: O=C(\C=C\CCC)C
Compound: Docosanediol-1,14-disulfate
SMILES: S(OC(CCCCCCCCCCCCCOS(O)(=O)=O)CCCCCCCC)(O)(=O)=O
Compound: Aminofurantoin
SMILES: O1C(\C=N\N2CC(=O)NC2=O)=CC=C1N
Compound: Leucadenone A
SMILES: O1[C@@]2(O)[C@]([C@@H](C3=C1C(=C(O)C4=C3O[C@@H](CC4=O)C5=CC=CC=C5)C)C6=CC=CC=C6)(C(=O)C(C(=O)C2(C)C)(C)C)[H]
Compound: 2,2,4,4-Tetramethyl-6-(1-oxobutyl)-1,3,5-cyclohexanetrione
SMILES: O=C1C(C(=O)C(C(=O)C1(C)C)C(=O)CCC)(C)C
Compound: 6-{5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-hydroxy-2-[(1E)-3-methylbuta-1,3-dien-1-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1OC=2C(=C(O)C=C(C2)/C=C/C3=CC(O)=C(O)C=C3)/C=C/C(C)=C)C(O)=O
Compound: 5,2',5'-Trihydroxy-3,6,7,4'-tetramethoxyflavone 5'-glucoside
SMILES: O1C([C@@H](O)C(O)C(O)[C@@H]1OC=2C=C(C(O)=CC2OC)C=3OC=4C(C(=O)C3OC)=C(O)C(OC)=C(OC)C4)CO
Compound: Armillane
SMILES: OC12C(C3C(C(O)C1CO)CC(C3)(C)C)(CC2OC(=O)C4=C(O)C=C(O)C(=C4)C)C
Compound: 6-phospho-5-dehydro-2-deoxy-D-gluconic acid
SMILES: O[C@H](CC(O)=O)[C@H](O)C(=O)COP(O)(O)=O
Compound: Cyanidin 7-glucoside
SMILES: O1C(C(O)C(O)C(O)C1OC=2C=C3[O+]=C(C(O)=CC3=C(O)C2)C4=CC(O)=C(O)C=C4)CO
Compound: 3-iodo-octadecanoic acid
SMILES: IC(CCCCCCCCCCCCCCC)CC(O)=O
Compound: 29-demethylgeodisterol-O-sulfite
SMILES: S(OC1=CC2=C([C@@]3([C@]([C@]4([C@@]([C@]([C@@H](O)C4)([C@@](O)(CCC(C(C)C)=C)C)[H])(CC3)C)[H])(CC2)[H])[H])C=C1)(O)(=O)=O
Compound: PA(8:0/14:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCC)(O)(O)=O
Compound: 6-{[3-(2,4-dihydroxy-5-methoxyphenyl)propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1OC(=O)CCC=2C(O)=CC(O)=C(OC)C2)C(O)=O
Compound: Blepharin
SMILES: O1C(C(O)C(O)C(O)C1OC2OC=3C(NC2=O)=CC=CC3)CO
Compound: Tsangane L 3-glucoside
SMILES: O(C1CC(C(=C(C1)C)CCC(O)C)(C)C)C2OC(C(O)C(O)C2O)CO
Compound: (2R,6x)-7-Methyl-3-methylene-1,2,6,7-octanetetrol 2-glucoside
SMILES: O1C(C(O)C(O)C(O)C1OC(C(CCC(O)C(O)(C)C)=C)CO)CO
Compound: 1-Stearoylglycerophosphoglycerol
SMILES: P(OCC(O)COC(=O)CCCCCCCCCCCCCCCCC)(OCC(O)CO)(O)=O
Compound: Cyanidin 3,3'-diglucoside
SMILES: O1C([C@@H](O)C(O)C(O)[C@@H]1OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C4=CC(O[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO)=C(O)C=C4)CO
Compound: 2,5-diaminohexanoic acid
SMILES: CC(N)CCC(N)C(O)=O
Compound: 3-Methyl-2-butene-1-thiol
SMILES: SCC=C(C)C
Compound: Glutaminylmethionine
SMILES: S(CCC(NC(=O)C(N)CCC(=O)N)C(O)=O)C
Compound: Dendrobane A
SMILES: OC1C2[C@]3(C2C4[C@]1([C@@]3([C@H](O)CC4C(CO)C)C)[H])C
Compound: ({6-[2-(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-6-yl]-3,4,5-trihydroxyoxan-2-yl}methoxy)sulfonic acid
SMILES: S(OCC1OC(C(O)C(O)C1O)C2=C(O)C=3C(C(O)C(OC3C=C2O)C4=CC(O)=C(O)C=C4)C=5C=6OC(C(O)CC6C(O)=CC5O)C7=CC(O)=C(O)C=C7)(O)(=O)=O
Compound: 2-[4-(3,4-Methylenedioxyphenyl)butyl]-4(1H)-quinolinone
SMILES: O1C=2C=C(CCCCC=3NC=4C(C(=O)C3)=CC=CC4)C=CC2OC1
Compound: 3,4,5-trihydroxy-6-{[8-hydroxy-6-(3-methylbut-2-en-1-yl)-2-oxo-2H-chromen-7-yl]oxy}oxane-2-carboxylic acid
SMILES: O1C(OC2=C(CC=C(C)C)C=C3C(OC(=O)C=C3)=C2O)C(O)C(O)C(O)C1C(O)=O
Compound: N-Isobutyl-2,4,8-decatrienamide
SMILES: O=C(NCC(C)C)/C=C/C=C\CC/C=C\C
Compound: 3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide
SMILES: O1C(C(O)C(O)C(O)C1OC2=C(O)C=C(C=C2)C=3OC=4C(C(=O)C3OC)=C(O)C=5OCOC5C4)C(O)=O
Compound: Pebrellin
SMILES: O1C=2C(=C(O)C(O)=C(OC)C2OC)C(=O)C=C1C3=CC(OC)=C(OC)C=C3
Compound: 2,4,6-Trimethyl-1,3,5-trithiane
SMILES: S1C(SC(SC1C)C)C
Compound: L-saccharopine
SMILES: N[C@@H](CCCCN[C@@H](CCC(O)=O)C(O)=O)C(O)=O
Compound: 1,2-Dimethyl-3,5-bis(1-methylethenyl)cyclohexane
SMILES: C1(C(CC(CC1C(C)=C)C(C)=C)C)C
Compound: 4'-O-methyl-(-)-epicatechin-7-O-beta-glucuronide
SMILES: O1[C@@H](OC=2C=C3OC([C@@H](O)CC3=C(O)C2)C4=CC(O)=C(C=C4)CC)C(O)[C@@H](O)[C@H](O)C1C(O)=O
Compound: 2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one
SMILES: OC1C(NC(=CC(=O)C1)C(=O)C)CO
Compound: Quercetin 3-(2'''-p-coumarylsambubioside)-7-glucoside
SMILES: O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O[C@@H]4O[C@H]([C@@H](O)C(O)C4O)CO)C3)C5=CC(O)=C(O)C=C5)CO)[C@@H]6OC[C@@H](O)C(O)C6OC(=O)/C=C/C7=CC=C(O)C=C7
Compound: Nebraskanic acid
SMILES: O[C@H](CCCCCCC/C=C\C[C@H](O)CCCCCC)CCCCCC(O)=O
Compound: Scutellarein 6,4'-dimethyl ether 7-(2'''-acetylrutinoside)
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(OC)C(O)=C3C(OC(=CC3=O)C4=CC=C(OC)C=C4)=C2)CO[C@@H]5O[C@H]([C@H](O)C(O)C5OC(=O)C)C
Compound: (3xi,6E)-1,7-Diphenyl-6-hepten-3-ol
SMILES: OC(CCC1=CC=CC=C1)CC/C=C\C2=CC=CC=C2
Compound: Isomucronulatol
SMILES: O1CC(CC2=C1C=C(O)C=C2)C3=C(O)C(OC)=C(OC)C=C3
Compound: 3,4,5-trihydroxy-6-{4-[(1E)-3-oxo-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]prop-1-en-1-yl]phenoxy}oxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1O)COC(=O)/C=C/C2=CC=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=C2
Compound: 6-(2-benzyl-3-oxobutoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(OCC(CC2=CC=CC=C2)C(=O)C)C(O)C(O)C(O)C1C(O)=O
Compound: 2-[({3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoyloxy]-4,5-dihydroxyphenyl}(hydroxy)methylidene)amino]acetic acid
SMILES: O(C1=CC(=CC(O)=C1O)C(=O)NCC(O)=O)C(=O)C=2C=C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)=C(O)C2
Compound: Threoninyl-Tyrosine
SMILES: OC(C(N)C(=O)NC(CC1=CC=C(O)C=C1)C(O)=O)C
Compound: Rothindin
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=3OC=C(C(=O)C3C=C2)C4=CC=5OCOC5C=C4)CO
Compound: PI(15:1(9Z)/0:0)
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](O)COC(=O)CCCCCCC/C=C\CCCCC)(O)=O
Compound: Diethyl L-malate
SMILES: O(C(=O)[C@@H](O)CC(OCC)=O)CC
Compound: 6-({3-[(1E)-buta-1,3-dien-1-yl]-1-oxo-1H-isochromen-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(OC=2C3=C(C=CC2)C(OC(=C3)/C=C/C=C)=O)C(O)C(O)C(O)C1C(O)=O
Compound: 5',8-Dihydroxy-3',4',7-trimethoxyflavan
SMILES: O1C(CCC2=C1C(O)=C(OC)C=C2)C=3C=C(OC)C(OC)=C(O)C3
Compound: 2-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-3-(sulfooxy)butanedioic acid
SMILES: S(OC(C(OC(=O)/C=C/C1=CC(OC)=C(O)C=C1)C(O)=O)C(O)=O)(O)(=O)=O
Compound: 2-[Octahydro-4,7-dimethyl-1-oxocyclopenta[c]pyran-3-yl]nepetalactam
SMILES: O1C(N2C(=O)C3C(CCC3C)C(=C2)C)C(C4C(C(CC4)C)C1=O)C
Compound: Madreselvin B
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)CO[C@@H]5OC([C@@H](O)[C@H](O)C5O)COC(=O)/C=C/C6=CC(O)=C(O)C=C6
Compound: sn-glycero-3-phosphoethanolamine
SMILES: [H][C@](O)(CO)COP(O)(=O)OCCN
Compound: 6-Hydroxycyanidin 3-glucoside
SMILES: O1C([C@@H](O)C(O)C(O)[C@@H]1OC2=C([O+]=C3C(=C2)C(O)=C(O)C(O)=C3)C4=CC(O)=C(O)C=C4)CO
Compound: 3-(3,4-dihydroxyphenyl)-2-(sulfooxy)propanoic acid
SMILES: S(OC(CC1=CC(O)=C(O)C=C1)C(O)=O)(O)(=O)=O
Compound: Dynorphin A (6-8)
SMILES: O=C(N[C@H]([C@@H](CC)C)C(O)=O)[C@@H](NC(=O)[C@H](N)CCCN=C(N)N)CCCN=C(N)N
Compound: 10-[(2R,3R,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione
SMILES: O[C@@H]([C@@H](O)[C@H](O)CO)CN1C=2C(N=C3C1=NC(=O)NC3=O)=CC=CC2
Compound: 12,16-dimethoxy-5,7,9,21-tetraoxahexacyclo[11.8.0.0?,??.0?,?.0?,?.0??,??]henicosa-1(13),2(10),11,15,17,19-hexaen-14-one
SMILES: O1C2C3C(OC12)OC=4C3=C5OC6=C(C(=O)C5=C(OC)C4)C(OC)=CC=C6
Compound: Glycinoeclepin B
SMILES: O1[C@]2(CC=3C[C@@H](OC(=O)C)[C@@]4([C@](CC=C4C3C(O)=O)([C@@H](C[C@H](O)/C=C(\C)/C(O)=O)C)C)C)CCC1C(C2=O)(C)C
Compound: 5beta-cholestan-3alpha,4alpha,11beta,12beta,21-pentol-3,21-disulphate
SMILES: S(O[C@H]1[C@@H](O)[C@@]2([C@@]([C@@]3(C(C4[C@@]([C@](CC4)([C@@H](CCCC(C)C)COS(O)(=O)=O)[H])([C@H](O)[C@@H]3O)C)CC2)[H])(CC1)C)[H])(O)(=O)=O
Compound: (2-Furanylmethyl) methyl disulfide
SMILES: S(SC)CC=1OC=CC1
Compound: N-Acetylanonaine
SMILES: O1C=2C3=C4[C@](N(CCC4=CC2OC1)C(=O)C)(CC=5C3=CC=CC5)[H]
Compound: 1-(3-Methyl-2-butenoyl)-6-apiosylglucose
SMILES: O1C(C(O)C(O)C(O)C1OC(=O)C=C(C)C)COC2OCC(O)(C2O)CO
Compound: Serylarginine
SMILES: OC(=O)C(NC(=O)C(N)CO)CCCN=C(N)N
Compound: Viniferal
SMILES: O1[C@@H]([C@H](C2=C([C@]3([C@@H](OC4=C3C=C(C=C4)C=O)C5=CC=C(O)C=C5)[H])C=C(O)C=C12)C6=CC(O)=CC(O)=C6)C7=CC=C(O)C=C7
Compound: Sonchuionoside C
SMILES: O(C1CC(C(=C(C1O)C)/C=C/C(=O)C)(C)C)C2OC(C(O)C(O)C2O)CO
Compound: N-Desmethyldiltiazem
SMILES: S1[C@H]([C@@H](OC(=O)C)C(=O)N(C=2C1=CC=CC2)CCNC)C3=CC=C(OC)C=C3
Compound: 2-methyl-hexadecanedioic acid
SMILES: OC(=O)C(CCCCCCCCCCCCCC(O)=O)C
Compound: 6-Hydroxyluteolin 6,3'-dimethyl ether 7-sulfate
SMILES: S(OC=1C=C2OC(C3=CC(OC)=C(O)C=C3)=CC(=O)C2=C(O)C1OC)(O)(=O)=O
Compound: Luteolin 7-methyl ether 4'-rhamnoside
SMILES: O1C([C@H](O)C(O)[C@H](O)[C@@H]1OC2=C(O)C=C(C=C2)C=3OC=4C(C(=O)C3)=C(O)C=C(OC)C4)C
Compound: Gossypetin 8-glucuronide-3-sulfate
SMILES: S(OC=1C(=O)C2=C(OC1C3=CC(O)=C(O)C=C3)C(O[C@@H]4OC([C@@H](O)[C@H](O)C4O)C(O)=O)=C(O)C=C2O)(O)(=O)=O
Compound: (1beta,2alpha,3alpha)-1,2,3,24-Tetrahydroxy-12-oleanen-28-oic acid
SMILES: OC1C2(C3C(C4(C(C5C(CC4)(CCC(C5)(C)C)C(O)=O)=CC3)C)(CCC2C(C(O)C1O)(CO)C)C)C
Compound: 1-(2H-1,3-Benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl benzoate
SMILES: O(C(C(OC(=O)C1=CC=CC=C1)C2=CC=3OCOC3C=C2)C)C4=C(OC)C=C(C=C4OC)CC=C
Compound: trans-cyclohexane-1,2-diol
SMILES: O[C@@H]1CCCC[C@H]1O
Compound: tetracosanal
SMILES: O=CCCCCCCCCCCCCCCCCCCCCCCC
Compound: 3,5,7-trihydroxy-2-(1-hydroxy-3-methoxy-4-oxocyclohexyl)-6-methoxy-4H-chromen-4-one
SMILES: OC1(CC(OC)C(=O)CC1)C=2OC3=C(C(=O)C2O)C(O)=C(OC)C(O)=C3
Compound: cis-3-Hexenyl cis-3-hexenoate
SMILES: O(CC/C=C\CC)C(=O)C/C=C\CC
Compound: Abruquinone C
SMILES: O1CC(CC=2C1=C(OC)C(OC)=C(O)C2)C=3C(=O)C(OC)=C(OC)C(=O)C3
Compound: 1-Hexanethiol
SMILES: SCCCCCC
Compound: 5-Deoxykievitol
SMILES: O1CC(C(=O)C2=C1C(C/C=C(/CO)\C)=C(O)C=C2)C3=C(O)C=C(O)C=C3
Compound: L-Hexahydro-3-imino-1,2,4-oxadiazepine-3-carboxylic acid
SMILES: O1NC(=NC(CC1)C(O)=O)N
Compound: 3,4,5-trihydroxy-6-{[1-(4-methoxyphenyl)-4-methyl-3-oxopentyl]oxy}oxane-2-carboxylic acid
SMILES: O1C(OC(CC(=O)C(C)C)C2=CC=C(OC)C=C2)C(O)C(O)C(O)C1C(O)=O
Compound: PS(14:1(9Z)/0:0)
SMILES: P(OC[C@H](O)COC(=O)CCCCCCC/C=C\CCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: Stoloniferone E
SMILES: O[C@H]1[C@]2([C@]([C@]3([C@@]([C@](CC3)([C@@H](CC[C@@H](C(C)C)C)C)[H])(C1)C)[H])(C[C@@H](O)C=4[C@]2(C)C(=O)C=CC4)[H])[H]
Compound: UDP-N-acetylmuramoyl-L-alanine
SMILES: C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(O)=O
Compound: Orciprenaline-3-O-sulfate
SMILES: S(OC1=CC(C(O)CNC(C)C)=CC(O)=C1)(O)(=O)=O
Compound: 6-({2-[(acetyloxy)methyl]-4,5,6-trihydroxyoxan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O(C1C(O)C(O)C(OC1COC(=O)C)O)C2OC(C(O)C(O)C2O)C(O)=O
Compound: Epicatechin-(4beta->6)-epicatechin-(2beta->7,4beta->8)-epicatechin
SMILES: O1C2(OC3=C(C(C2O)C4=C1C=C(O)C5=C4OC(C(O)C5)C6=CC(O)=C(O)C=C6)C(O)=C(C7C(O)C(OC=8C7=C(O)C=C(O)C8)C9=CC(O)=C(O)C=C9)C(O)=C3)C%10=CC(O)=C(O)C=C%10
Compound: 4-trans-Hydroxyglipizide
SMILES: S(=O)(=O)(NC(=O)NC1CCC(O)CC1)C2=CC=C(CCNC(=O)C3=NC=C(N=C3)C)C=C2
Compound: Flurbiprofen glucuronide
SMILES: FC=1C=C(C(C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)=O)C)C=CC1C3=CC=CC=C3
Compound: 3,4,5-trihydroxy-6-{4-[3-(5-methoxy-2,2-dimethyl-2H-chromen-6-yl)prop-2-enoyl]phenoxy}oxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1OC2=CC=C(C=C2)C(=O)\C=C\C3=C(OC)C4=C(OC(C=C4)(C)C)C=C3)C(O)=O
Compound: 2-(2,3,5-trihydroxy-4-methoxyphenyl)propanoic acid
SMILES: OC=1C(C(C)C(O)=O)=CC(O)=C(OC)C1O
Compound: Triuvaretin
SMILES: O(C1=C(CC=2C=C(CC=3C(O)=CC=CC3)C=CC2O)C(O)=C(C(O)=C1C(=O)CCC4=CC=CC=C4)CC=5C(O)=CC=CC5)C
Compound: Taraxacolide 1-O-b-D-glucopyranoside
SMILES: O1C2C3C(CCC2C(C1=O)C)(C(OC4OC(C(O)C(O)C4O)CO)CC(=O)C3C)C
Compound: 6-{[3-(1,2-dihydroxybutyl)-1-oxo-1H-isochromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(OC2=CC3=C(C=C(OC3=O)C(O)C(O)CC)C=C2)C(O)C(O)C(O)C1C(O)=O
Compound: ergosterol
SMILES: [H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)\C=C\[C@H](C)C(C)C
Compound: Methyl (E)-2-octenoate
SMILES: O(C(=O)/C=C\CCCCC)C
Compound: Matsutakeside I
SMILES: O1C(C(O)C(O)C(O)C1OCCCC2=CC3=C(OC(=C3)C4=CC=5OCOC5C=C4)C(OC)=C2)COC6OCC(O)C(O)C6O
Compound: PG(P-20:0/0:0)
SMILES: P(OC[C@H](O)CO/C=C\CCCCCCCCCCCCCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: Cinncassiol D4 2-glucoside
SMILES: O1C2C3(O)C4(C1(O)CC(C3CC4C(C)C)(C5(O)C2C(C(OC6OC(C(O)C(O)C6O)CO)C5)C)C)C
Compound: N-Benzoylaspartic acid
SMILES: OC(=O)C(NC(=O)C1=CC=CC=C1)CC(O)=O
Compound: 9-Hydroxy-7-megastigmen-3-one glucoside
SMILES: O1C(OC(\C=C\C2C(CC(=O)CC2C)(C)C)C)C(O)C(O)C(O)C1CO
Compound: Isobutyl 2-furanpropionate
SMILES: O(CC(C)C)C(=O)CCC=1OC=CC1
Compound: [2-hydroxy-5-(3,5,7-trihydroxy-6-methoxy-4-oxo-4H-chromen-2-yl)phenyl]oxidanesulfonic acid
SMILES: S(OC=1C=C(C=2OC3=C(C(=O)C2O)C(O)=C(OC)C(O)=C3)C=CC1O)(O)(=O)=O
Compound: Diethyl tartrate
SMILES: OC(C(O)C(OCC)=O)C(OCC)=O
Compound: Melilotoside B
SMILES: O(C1C(C2C(C3C(C4(C(C5C(CC4)(C(O)CC(C5)(C)C)C)=CC3)C)(CC2)C)(CC1)C)(CO)C)C6OCC(O)C(O)C6OC7OC(C(O)C(O)C7O)CO
Compound: 3-cyano-L-alanine
SMILES: N[C@@H](CC#N)C(O)=O