MonarchInit/C3PO huggingface dataset:
Compound: 1-tetradecanyl-2-(8-[3]-ladderane-octanyl)-sn-glycerophosphocholine
SMILES: P(OC[C@H](OCCCCCCCCC1CC2C3C(C4C3CC4)C2CC1)COCCCCCCCCCCCCCC)(OCC[N+](C)(C)C)([O-])=O
Compound: PC(O-19:0/22:0)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCCCC)COCCCCCCCCCCCCCCCCCCC)([O-])=O
Compound: 4-Methoxybrassinin
SMILES: S(C(=S)NCC=1C2=C(NC1)C=CC=C2OC)C
Compound: N-Desmethyl-p-hydroxyrosiglitazone
SMILES: S1C(CC2=CC=C(OCCNC3=NC=C(O)C=C3)C=C2)C(=O)NC1=O
Compound: 2-amino-4-({2-[(1-carboxy-2-hydroxy-1-methyl-2-phenylethyl)sulfanyl]-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid
SMILES: S(C(C(O)C1=CC=CC=C1)(C)C(O)=O)CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O
Compound: 2-Acetyl-3,6-dimethylpyrazine
SMILES: O=C(C1=NC(=CN=C1C)C)C
Compound: [3-(3,4-dihydroxyphenyl)-1-hydroxyprop-2-en-1-ylidene][(6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxo-5H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl]oxidanium
SMILES: O1C(C(O)C(O)C(O)C1OC2=C(OC=3C(=C2)C(O)=CC(=O)C3)C4=CC(O)=C(O)C=C4)COC(=[OH+])/C=C/C5=CC(O)=C(O)C=C5
Compound: (+)-Myristinin A
SMILES: O1[C@@H](C[C@](C2=C1C=C(O)C=C2)(C3=C(O)C(C(=O)CCCCCCCCCCC)=C(O)C=C3O)[H])C4=CC=C(O)C=C4
Compound: {4-hydroxy-7-[(sulfooxy)methyl]-3-(3,4,5-trihydroxyphenyl)-2,8-dioxatricyclo[7.3.1.0?,??]trideca-1(12),3,5(13),6,9-pentaen-11-ylidene}oxidanium
SMILES: S(OCC=1OC=2C3=C(C(O)=C(OC3=CC(=[OH+])C2)C4=CC(O)=C(O)C(O)=C4)C1)(O)(=O)=O
Compound: 3-Hydroxy-2-methylglutarate
SMILES: OC(C(CC)C(O)=O)CC(O)=O
Compound: L-rhamnofuranose
SMILES: C[C@H](O)[C@@H]1OC(O)[C@H](O)[C@@H]1O
Compound: Isovitexin 7-O-(6'''-caffeoyl)-beta-D-glucopyranoside
SMILES: O1[C@](C(O)[C@@H](O)[C@H](O)C1CO)(C2=C(O[C@@H]3OC([C@@H](O)[C@H](O)C3O)COC(=O)/C=C/C4=CC(O)=C(O)C=C4)C=C5OC(=CC(=O)C5=C2O)C6=CC=C(O)C=C6)[H]
Compound: PG(20:3(8Z,11Z,14Z)/0:0)
SMILES: P(OC[C@H](O)COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)(OC[C@@H](O)CO)(O)=O
Compound: Astrasikokioside I
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]4OC([C@H](O)C(O)[C@@H]4O)C)C3)C5=CC=C(O)C=C5)CO[C@@H]6OC([C@H](O)C(O)[C@@H]6O)C)[C@@H]7OC([C@H](O)C(O)[C@@H]7O)C
Compound: 2,3-Dihydro-5,6-dimethyl-1H-pyrrolizine-7-carboxaldehyde
SMILES: O=CC1=C2N(CCC2)C(=C1C)C
Compound: (23E)-26,26,26,27,27,27-hexafluoro-1alpha,25-dihydroxy-23,24-didehydrovitamin D3 / (23E)-26,26,26,27,27,27-hexafluoro-1alpha,25-dihydroxy-23,24-didehydrocholecalciferol
SMILES: FC(F)(F)C(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(F)(F)F
Compound: beta-D-Glucosyloxydestruxin B
SMILES: O(C(CC1OC(=O)CCNC(=O)C(N(C(=O)C(N(C(=O)C(NC(=O)C2N(CCC2)C1=O)C(CC)C)C)C(C)C)C)C)(C)C)C3OC(C(O)C(O)C3O)CO
Compound: 3,4,5-trihydroxy-6-{2,3,4,6-tetrahydroxy-5-[3-(4-methoxyphenyl)propanoyl]phenoxy}oxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1OC2=C(O)C(=C(O)C(O)=C2O)C(=O)CCC3=CC=C(OC)C=C3)C(O)=O
Compound: LPIM1(18:2(9Z,12Z)/0:0)
SMILES: P(O[C@H]1[C@H](O[C@H]2OC([C@@H](O)C(O)[C@H]2O)CO)C(O)[C@H](O)C(O)C1O)(OC[C@H](O)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)(O)=O
Compound: Palmidin C
SMILES: O=C1C2=C(C(C3C4=C(C(=O)C5=C3C=CC=C5O)C(O)=CC(=C4)C)C6=C1C(O)=CC(O)=C6)C=C(C=C2O)C
Compound: Neryl glucoside
SMILES: O1C(C(O)C(O)C(O)C1OC/C=C(\CCC=C(C)C)/C)CO
Compound: Amorphigenin O-glucoside
SMILES: O1C2C(C(=O)C3=C1C=4CC(OC4C=C3)C(COC5OC(C(O)C(O)C5O)CO)=C)C=6C(OC2)=CC(OC)=C(OC)C6
Compound: 2-Hexylglycerol
SMILES: O(CCCCCC)C(CO)CO
Compound: Dehydro-4-methoxycyclobrassinin
SMILES: S1C2=NC3=C(C2=CN=C1SC)C(OC)=CC=C3
Compound: Norselic acid B
SMILES: OC(=O)[C@@]12[C@]([C@]3([C@@]([C@@]4([C@@](CC3)(CC(=O)C=C4)[H])C)(CC1)[H])[H])(CC[C@@]2([C@@H](CC[C@](O)(CC)C(C)=C)C)[H])[H]
Compound: Neoacrimarine B
SMILES: O1C(CC(C2=C1C(C(C)(C)C=C)=C3OC(=O)C(=CC3=C2O)C(C)(C)C=C)C=4C=5NC6=C(C(=O)C5C(O)=CC4OC)C=CC(O)=C6OC)(C)C
Compound: MG(0:0/22:2(13Z,16Z)/0:0)
SMILES: O(C(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)C(CO)CO
Compound: (2alpha,3alpha,5alpha,22R,23R)-2,3,22,23-Tetrahydroxy-25-methylergost-24(28)en-6-one
SMILES: O=C1C2C(C3C(C4C(C(CC4)C(C(O)C(O)C(C(C)(C)C)=C)C)(CC3)C)C1)(CC(O)C(O)C2)C
Compound: 1-(1,2,3,4,5-Pentahydroxypent-1-yl)-1,2,3,4-tetrahydro-beta-carboline-3-carboxylate
SMILES: OC(C1NC(CC2=C1NC=3C2=CC=CC3)C(O)=O)C(O)C(O)C(O)CO
Compound: 8-(6-carboxy-2,3,4-trihydroxyphenoxy)-3,4,9,10-tetrahydroxy-6-oxo-6H-benzo[c]chromene-1-carboxylic acid
SMILES: O1C2=C(C=3C(=CC(OC=4C(=CC(O)=C(O)C4O)C(O)=O)=C(O)C3O)C1=O)C(=CC(O)=C2O)C(O)=O
Compound: Suprofen S-oxide
SMILES: S1(=O)C(C(=O)C2=CC=C(C(C)C(O)=O)C=C2)=CC=C1
Compound: 5,6-dihydroxy-3-methylquinolin-2(1H)-one
SMILES: Cc1cc2c(O)c(O)ccc2[nH]c1=O
Compound: 3,6-dihydroxy-2-[3-methoxy-4-(sulfooxy)phenyl]-5-sulfino-3,4-dihydro-2H-1-benzopyran-7-olate
SMILES: S(O)(=O)C=1C=2CC(O)C(OC2C=C(O)C1O)C3=CC(OC)=C(OS(O)(=O)=O)C=C3
Compound: Ethyl levulinate
SMILES: O(C(=O)CCC(=O)C)CC
Compound: Scandinone
SMILES: O1C(C=CC=2C1=C(C(OC)=C3C2OC=C(C3=O)C4=CC=C(O)C=C4)CC=C(C)C)(C)C
Compound: 2-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydroxy-3-methoxy-4H-chromen-4-one
SMILES: O1C=2C(C(=O)C(OC)=C1C3=CC(OC)=C(OC)C=C3)=C(O)C(O)=C(O)C2O
Compound: gamma-L-Glutamyl-gamma-L-glutamyl-L-methionine
SMILES: S(CCC(NC(=O)CCC(NC(=O)CCC(N)C(O)=O)C(O)=O)C(O)=O)C
Compound: 2,6-Dimethoxy-4-propylphenol
SMILES: O(C1=CC(CCC)=CC(OC)=C1O)C
Compound: 5,5'-Dihydroxy-3,6,7,2',4'-pentamethoxyflavone 5'-glucoside
SMILES: O1C([C@@H](O)C(O)C(O)[C@@H]1OC=2C=C(C(OC)=CC2OC)C=3OC=4C(C(=O)C3OC)=C(O)C(OC)=C(OC)C4)CO
Compound: 2-Heptanethiol
SMILES: SC(CCCCC)C
Compound: PI(15:0/16:1(9Z))
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCCCCCCCCC)(O)=O
Compound: Talaromycin A
SMILES: O1[C@@]2(OC[C@H]([C@@H](O)C2)CO)CC[C@H](C1)CC
Compound: 6-O-phosphono-D-glucono-1,5-lactone
SMILES: O[C@H]1[C@H](O)[C@@H](COP(O)(O)=O)OC(=O)[C@@H]1O
Compound: PS(20:1(11Z)/22:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: N-Desmethyl-O-hydroxy rosiglitazone
SMILES: S1C(CC2=CC=C(OCCNC=3N=CC=CC3O)C=C2)C(=O)NC1=O
Compound: 2-hydroxymethylolanzapine
SMILES: S1C=2NC=3C(N=C(N4CCN(CC4)C)C2C=C1CO)=CC=CC3
Compound: 3,4,5-trihydroxy-6-[(3-methylbutanoyl)oxy]oxane-2-carboxylic acid
SMILES: O1C(OC(=O)CC(C)C)C(O)C(O)C(O)C1C(O)=O
Compound: Pelargonidin 3-(6''-succinylglucoside)-5-glucoside
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)CO)=CC(O)=CC3=[O+]C2C5=CC=C(O)C=C5)COC(=O)CCC(O)=O
Compound: 3,4,5-trihydroxy-6-{[5-(4-methoxyphenyl)-3-oxopentan-2-yl]oxy}oxane-2-carboxylic acid
SMILES: O1C(OC(C(=O)CCC2=CC=C(OC)C=C2)C)C(O)C(O)C(O)C1C(O)=O
Compound: Manghaslin
SMILES: O([C@@H]1[C@@H](O)[C@H](O)[C@H](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]5O[C@H]([C@H](O)[C@@H](O)[C@H]5O)C)[C@@H]6O[C@H]([C@H](O)[C@@H](O)[C@H]6O)C
Compound: 3alpha,7beta,12alpha-Trihydroxy-6-oxo-5alpha-cholan-24-oic Acid
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@@](C(=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: Apigenin 7-(4'',6''-diacetylalloside)-4'-alloside
SMILES: O1C([C@@H](OC(=O)C)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(C4=CC=C(O[C@@H]5OC([C@@H](O)C(O)C5O)CO)C=C4)=CC(=O)C3=C(O)C2)COC(=O)C
Compound: Machaerol C
SMILES: O1CC(CC=2C1=C(O)C(OC)=C(O)C2)C3=C(O)C(OC)=C(OC)C=C3
Compound: 3-amino-3-(4-hydroxyphenyl)propanoic acid
SMILES: NC(CC(O)=O)c1ccc(O)cc1
Compound: 6-{4-[3-(3,7-dimethylocta-2,6-dien-1-yl)-6,7-dihydroxy-8-(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=3OC=4C(C(=O)C3C/C=C(/CCC=C(C)C)\C)=CC(O)=C(O)C4CC=C(C)C)C=C2)C(O)=O
Compound: Isomucronulator 7-O-glucoside
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=CC=3OCC(CC3C=C2)C4=C(O)C(OC)=C(OC)C=C4)CO
Compound: [2-hydroxy-3-(phenoxycarbonyl)phenyl]oxidanesulfonic acid
SMILES: S(OC=1C(O)=C(C=CC1)C(OC2=CC=CC=C2)=O)(O)(=O)=O
Compound: 2-arachidonoyl glycerol-d5
SMILES: O(C(C(O)([2H])[2H])(C(O)([2H])[2H])[2H])C(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
Compound: 6-{[6-(3,4-dihydroxy-6-methyl-5-oxooxan-2-yl)-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(OC2=C(C3OC(C(=O)C(O)C3O)C)C(O)=C4C(OC(=CC4=O)C5=CC(OC)=C(O)C=C5)=C2)C(O)C(O)C(O)C1C(O)=O
Compound: 6-({4,5-dihydroxy-2-[hydroxy({2,3,4-trihydroxy-6-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,4-dien-1-yl})methyl]oxan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(C2(O)C(O)=C(C(O)C3OCC(O)C(O)C3OC4OC(C(O)C(O)C4O)C(O)=O)C(O)=CC2=O)C(O)C(O)C(O)C1CO
Compound: 8,16-dihydroxy-6-(6-hydroxy-1-benzofuran-2-yl)-12-methyl-3,13-dioxapentacyclo[10.7.1.0?,??.0?,?.0??,??]icosa-2(10),4,6,8,14(19),15,17-heptaen-11-one
SMILES: O1C2(CC(C=3OC=4C(C3C2=O)=C(O)C=C(C4)C=5OC6=C(C5)C=CC(O)=C6)C7=C1C=C(O)C=C7)C
Compound: 1(3)-glyceryl-6-keto-PGF1alpha
SMILES: O[C@@H]1[C@@H]([C@H]([C@H](O)C1)/C=C/[C@@H](O)CCCCC)CC(=O)CCCCC(OCC(O)CO)=O
Compound: 3,4,5-trihydroxy-6-[5-methoxy-2-(4-methyl-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)C(C)C)C(O)=O
Compound: 2,4-Undecadienal
SMILES: O=C\C=C\C=C\CCCCCC
Compound: Cinnzeylanol
SMILES: O1[C@@]23[C@@]4(O)[C@]5([C@]1(O)C[C@]([C@]4(O)C[C@]5(O)C(C)C)([C@@]2(O)CC[C@@H]([C@H]3O)C)C)C
Compound: tridecyl butyrate
SMILES: O(CCCCCCCCCCCCC)C(=O)CCC
Compound: VD 2716
SMILES: S(C[C@H](C=1[C@@]2([C@@](CC1)(/C(/CCC2)=C/C=C/3\C[C@@H](O)C[C@H](O)C3)[H])C)C)C=4C=C(C(O)(C)C)C=CC4
Compound: Astaxanthin diglucoside/ Astaxanthin beta-D-diglucoside
SMILES: O([C@H]1CC(C(=C(C1=O)C)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(\C=C\C=C(\C=C\C=2C(C[C@H](O[C@@H]3O[C@@H]([C@@H](O)C(O)C3O)CO)C(=O)C2C)(C)C)/C)/C)(C)C)[C@@H]4O[C@@H]([C@@H](O)C(O)C4O)CO
Compound: 1alpha,25-dihydroxy-26,27-dimethyl-20,21,22,22,23,23-hexadehydrovitamin D3 / 1alpha,25-dihydroxy-26,27-dimethyl-20,21,22,22,23,23-hexadehydrocholecalciferol
SMILES: O[C@@H]1C\C(=C\C=C/2\[C@]3([C@@]([C@H](CC3)C(=C)C#CCC(O)(CC)CC)(CCC2)C)[H])\C([C@@H](O)C1)=C
Compound: [(16R)-5,11-dihydroxy-8,8,10,16-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-12-methylidene-9-oxo-17-oxa-4-azabicyclo[14.1.0]heptadec-4-en-7-yl]oxidanesulfonic acid
SMILES: S(OC1C(C(=O)C(C(O)C(CCC[C@]2(OC2CC(NC(=O)C1)/C(/C)=C/C=3N=C(SC3)C)C)=C)C)(C)C)(O)(=O)=O
Compound: [4-({[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}carbonyl)-2,6-dihydroxyphenyl]oxidanesulfonic acid
SMILES: S(OC=1C(O)=CC(C(OC2C(OC=3C(C2)=C(O)C=C(O)C3)C4=CC(O)=C(O)C(O)=C4)=O)=CC1O)(O)(=O)=O
Compound: PKOOA-PE
SMILES: P(OC[C@H](OC(=O)CCCC(=O)/C=C/C=O)COC(=O)CCCCCCCCCCCCCCC)(OCCN)(O)=O
Compound: Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside]
SMILES: O1C(C(O)C(O)C(O)C1OC=2C(=C(OC)C=C(OC)C2)C(=O)C)COC3OCC(O)C(O)C3O
Compound: Ganoderic acid S
SMILES: O=C1C([C@]2([C@@](C=3C([C@]4([C@@]([C@](CC4)([C@@H](CC/C=C(\C)/C(O)=O)C)[H])(CC3)C)C)=CC2)(CC1)C)[H])(C)C
Compound: cis-1,2-dihydroxy-1,2-dihydrodibenzothiophene
SMILES: O[C@H]1C=Cc2sc3ccccc3c2[C@H]1O
Compound: 3,4,5-trihydroxy-6-({2-[6-(2-methylbut-3-en-2-yl)-7-oxo-2H,3H,7H-furo[3,2-g]chromen-2-yl]propan-2-yl}oxy)oxane-2-carboxylic acid
SMILES: O(C(C1OC2=C(C1)C=C3C(OC(=O)C(=C3)C(C)(C)C=C)=C2)(C)C)C4OC(C(O)C(O)C4O)C(O)=O
Compound: Mesifurane
SMILES: O1C(C(=O)C(OC)=C1C)C
Compound: [3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]oxidanesulfonic acid
SMILES: S(OC1C(O)C(OC=2C1=C(O)C=C(O)C2)C3=CC(O)=C(O)C(O)=C3)(O)(=O)=O
Compound: 4-methyl-hexadecanoic acid
SMILES: OC(=O)CCC(CCCCCCCCCCCC)C
Compound: Betulafolienetriol
SMILES: OC1C2C(C3(C(C4(C(CC3)C(C(O)CC4)(C)C)C)C1)C)(CCC2C(O)(CCC=C(C)C)C)C
Compound: N-Methylcalystegine C1
SMILES: OC12N(C(C(O)C1)C(O)C(O)C2O)C
Compound: Pinocembrin 7-O-benzoate
SMILES: O1C(CC(=O)C=2C1=CC(OC(=O)C3=CC=CC=C3)=CC2O)C4=CC=CC=C4
Compound: Hydroxyprolyl-Asparagine
SMILES: OC1CC(NC1)C(=O)NC(CC(=O)N)C(O)=O
Compound: Tephcalostan C
SMILES: O1C(CCC2=C1C=C3C(OC(=O)C4=C3OC=5C4=CC=6OCOC6C5)=C2O)(C)C
Compound: Glutaminyl-Gamma-glutamate
SMILES: O=C(NC(=O)CCC(N)C(O)=O)C(N)CCC(=O)N
Compound: lipid X
SMILES: CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC)OP(O)(O)=O
Compound: (2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan
SMILES: O1C2(OC=3C(C(C2O)C4=C1C=C(O)C5=C4OC(C(O)C5)C6=CC=C(O)C=C6)=C(O)C=C(O)C3)C7=CC=C(O)C=C7
Compound: 3,4,5-trihydroxy-6-[4-(3-hydroxybutyl)-2-methoxyphenoxy]oxane-2-carboxylic acid
SMILES: O1C(OC2=C(OC)C=C(CCC(O)C)C=C2)C(O)C(O)C(O)C1C(O)=O
Compound: 6-Hydroxykaempferol 3,6-diglucoside 7-glucuronide
SMILES: O1C(C(O)C(O)C(O)C1OC2=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=C4OC(=C(OC5OC(C(O)C(O)C5O)CO)C(=O)C4=C2O)C6=CC=C(O)C=C6)CO
Compound: Caryoptosidic acid
SMILES: OC1(C2C(CC1O)C(=COC2OC3OC(C(O)C(O)C3O)CO)C(O)=O)C
Compound: 3,5-Dihydroxyphenyl 1-O-(6-O-galloyl-beta-D-glucopyranoside)
SMILES: O1C(C(O)C(O)C(O)C1OC2=CC(O)=CC(O)=C2)COC(=O)C3=CC(O)=C(O)C(O)=C3
Compound: Malvidin 6-(6-p-coumaroylglucoside)-4-vinylphenol
SMILES: O1C(C(O)C(O)C(O)C1OC=2C3=C4C(OC2C5=CC(OC)=C(O)C(OC)=C5)=CC(=[OH+])C=C4OC(=C3)C6=CC=C(O)C=C6)COC(=O)/C=C/C7=CC=C(O)C=C7
Compound: Rubraflavone C
SMILES: O1C(=C(C/C=C(/CCC=C(C)C)\C)C(=O)C2=C1C=C(O)C(=C2O)CC=C(C)C)C3=C(O)C=C(O)C=C3
Compound: Vitexin 2''-O-(E)-ferulate
SMILES: O1[C@](C(OC(=O)/C=C/C2=CC(OC)=C(O)C=C2)[C@@H](O)[C@H](O)C1CO)(C3=C(O)C4=C(OC(=CC4=O)C5=CC=C(O)C=C5)C=C3O)[H]
Compound: 3,4,5-trihydroxy-6-{[7-hydroxy-6-(3-methylbut-2-en-1-yl)-4-oxo-2-(2,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}oxane-2-carboxylic acid
SMILES: O1C(OC=2C3=C(OC(CC3=O)C=4C(O)=CC(O)=C(O)C4)C=C(O)C2CC=C(C)C)C(O)C(O)C(O)C1C(O)=O
Compound: Doxorubicin-semiquinone
SMILES: O(C1CC(O)(CC2=C1C(O)=C3C(=C2O)C([O-])C4=C(C3[O-])C(OC)=CC=C4)C(=O)CO)C5OC(C(O)C(N)C5)C
Compound: (R)-2,4-dihydroxy-3-oxobutanoic acid
SMILES: C([C@@H](C(CO)=O)O)(O)=O
Compound: PKODiA-PI
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCCC(=O)/C=C/C(O)=O)COC(=O)CCCCCCCCCCCCCCC)(O)=O
Compound: Methyl 2-(10-heptadecenyl)-6-hydroxybenzoate
SMILES: OC=1C(=C(CCCCCCCCC/C=C\CCCCCC)C=CC1)C(OC)=O
Compound: (3beta,22E,24R)-Ergosta-4,6,8(14),22-tetraen-3-ol
SMILES: OC1CCC2(C3CCC4(C(CCC4=C3C=CC2=C1)C(C)/C=C/C(C(C)C)C)C)C
Compound: 15-HETE-T
SMILES: S(O)(=O)(=O)CCNC(=O)CCC/C=C\C/C=C\C/C=C\C=C\[C@@H](O)CCCCC
Compound: Lindleyin
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=C(C=C2)CCC(=O)C)COC(=O)C3=CC(O)=C(O)C(O)=C3
Compound: 6-[2,3-dihydroxy-6-(3-methylbut-2-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(OC2=C(CC=C(C)C)C=CC(O)=C2O)C(O)C(O)C(O)C1C(O)=O
Compound: 5-O-p-Coumaroylnigrumin
SMILES: O1C(C(O)C(O)C(O)C1OC/C=C(\COC(=O)/C=C/C2=CC=C(O)C=C2)/C#N)CO
Compound: O-Desmethyltramadol glucuronide
SMILES: O[C@]1([C@H](CCCC1)CN(C)C)C2=CC(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)=CC=C2
Compound: Dipropyl hexanedioate
SMILES: O(C(=O)CCCCC(OCCC)=O)CCC
Compound: Azaleatin 3-rutinoside
SMILES: O1C([C@@H](O)C(O)C(O)[C@@H]1OC2=C(OC3=C(C2=O)C(OC)=CC(O)=C3)C4=CC(O)=C(O)C=C4)CO[C@@H]5OC([C@H](O)[C@H](O)C5O)C
Compound: L-2-amino-3-oxobutanoate
SMILES: CC(=O)[C@H](N)C([O-])=O
Compound: Nb-Acetyl-Nb-methyltryptamine
SMILES: O=C(N(CCC=1C=2C(NC1)=CC=CC2)C)C
Compound: (6-carboxy-3,4,5-trihydroxyoxan-2-yl)[3,5-dihydroxy-2-(2,3,4-trihydroxyphenyl)-7H-chromen-7-ylidene]oxidanium
SMILES: O1C(C(O)C(O)C(O)C1OC=2C=C3[O+]=C(C(O)=CC3=C(O)C2)C4=C(O)C(O)=C(O)C=C4)C(O)=O
Compound: 12,13-Dimethyl-5,14-dioxabicyclo[9.2.1]-tetradeca-1(13),11-dien-4-one
SMILES: O1C=2CCCCCOC(=O)CCC1=C(C2C)C
Compound: 3,4,5-trihydroxy-6-{3-[(E)-2-(2-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy}oxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1OC2=CC(OC3OC(C(O)C(O)C3O)C(O)=O)=CC(=C2)/C=C/C4=C(O)C=C(OC5OC(C(O)C(O)C5O)CO)C=C4)CO
Compound: Gravacridonetriol
SMILES: O1C(C(O)(CO)CO)CC2=C1C=C(O)C3=C2N(C=4C(C3=O)=CC=CC4)C
Compound: PI(O-16:0/18:0)
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCC)COCCCCCCCCCCCCCCCC)(O)=O
Compound: Secoisotetrandrine
SMILES: O(C1=C2C(N(CCC2=CC(OC)=C1OC)C)CC3=CC(OC4=CC=C(C=C4)C=O)=C(OC)C=C3)C=5C=C6C(CCN(C6=O)C)=CC5OC
Compound: Glutaminylaspartic acid
SMILES: O=C(NC(CC(O)=O)C(O)=O)C(N)CCC(=O)N
Compound: 3-hydroxy-5-sulfino-2-[3-(sulfooxy)phenyl]-3,4-dihydro-2H-1-benzopyran-7-olate
SMILES: S(O)(=O)C=1C=2CC(O)C(OC2C=C(O)C1)C3=CC(OS(O)(=O)=O)=CC=C3
Compound: L-Oxalylalbizziine
SMILES: OC(=O)C(N)CNC(=O)NC(=O)C(O)=O
Compound: scytalone
SMILES: OC1CC(=O)c2c(O)cc(O)cc2C1
Compound: (3beta,5alpha,9alpha,22E,24R)-5,9-Epidioxy-3-hydroxyergosta-7,22-dien-6-one
SMILES: O1OC23C(C14C(C5C(C(CC5)C(C)/C=C/C(C(C)C)C)(CC4)C)=CC2=O)(CCC(O)C3)C
Compound: 2,5-Dimethyl-4-ethoxy-3(2H)-furanone
SMILES: O1C(C(=O)C(OCC)=C1C)C
Compound: 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[1-(3,4-dimethoxyphenyl)-2-{[2-(3,4-dimethoxyphenyl)ethyl]-C-hydroxycarbonimidoyl}-2-hydroxyethyl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid
SMILES: S(C(C(O)C(=O)NCCC1=CC(OC)=C(OC)C=C1)C2=CC(OC)=C(OC)C=C2)CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O
Compound: Poly-g-D-glutamate
SMILES: O=C(N[C@H](CCC(=O)N[C@H](CCC=O)C(O)=O)C(O)=O)CC[C@@H](NC(=O)CC[C@@H](N)C(O)=O)C(O)=O
Compound: {[4-(5-{3-[2,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]-2-hydroxy-3-oxopropyl}-2-hydroxyphenyl)-2-methylbut-2-en-1-yl]oxy}sulfonic acid
SMILES: S(OC\C(=C\CC=1C=C(CC(O)C(=O)C=2C=C(CC=C(C)C)C(O)=CC2O)C=CC1O)\C)(O)(=O)=O
Compound: Diisopropyl sulfide
SMILES: S(C(C)C)C(C)C
Compound: Physagulin A
SMILES: O1C23C(C4C(C5(O)C(CC4)(C(=CC5OC(=O)C)C(C6OC(=O)C(=C(C6)C)C)C)C)CC12)(C)C(=O)C=CC3
Compound: 2,4,7-Decatrienoic acid
SMILES: OC(=O)\C=C\C=C\C\C=C\CC
Compound: 6-{4-[(5-carboxy-2,3-dihydroxyphenoxy)carbonyl]-2,6-dihydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1OC2=C(O)C=C(C=C2O)C(OC=3C(O)=C(O)C=C(C3)C(O)=O)=O)C(O)=O
Compound: Lucidenic acid E2
SMILES: O([C@H]1[C@]2([C@](C3=C([C@@]4([C@](C([C@@H](O)CC4)(C)C)(CC3=O)[H])C)C1=O)(C(=O)C[C@@]2([C@@H](CCC(O)=O)C)[H])C)C)C(=O)C
Compound: L-kynurenine
SMILES: N[C@@H](CC(=O)c1ccccc1N)C(O)=O
Compound: 5-(3-methoxyphenyl)-4-(sulfooxy)pentanoic acid
SMILES: S(OC(CC1=CC(OC)=CC=C1)CCC(O)=O)(O)(=O)=O
Compound: Heptane-1-thiol
SMILES: SCCCCCCC
Compound: 6-{5-[6-(3,4-dihydroxyphenyl)-13-hydroxy-4-oxo-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,11-dioxatricyclo[8.4.0.0?,?]tetradeca-1,7,9-trien-12-yl]-2-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(OC2=C3C(CC(OC3=C4CC(O)C(OC4=C2)C5=CC(OC6OC(C(O)C(O)C6O)C(O)=O)=C(O)C=C5)=O)C7=CC(O)=C(O)C=C7)C(O)C(O)C(O)C1CO
Compound: 2'-Hydroxy-4',6'-dimethoxy-3'-methylacetophenone
SMILES: O(C=1C(=C(O)C(=C(OC)C1)C(=O)C)C)C
Compound: 4-Methoxyphlorizin
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C(C(=O)CCC3=CC=C(OC)C=C3)=C(O)C=C(O)C2)CO
Compound: Hexyl 2-furoate
SMILES: O(CCCCCC)C(=O)C=1OC=CC1
Compound: Citrusin F
SMILES: O1C(C(O)C(O)C(O)C1OC2=C(O)C=C(C=C2)CCC(OC)=O)COC3OC(C(O)C(O)C3O)CO
Compound: Glutaminylhydroxyproline
SMILES: OC1CC(N(C1)C(=O)C(N)CCC(=O)N)C(O)=O
Compound: [3-(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=CC1)(O)(=O)=O
Compound: Kamahine C
SMILES: O1C2(OC(O)C(C2)C)C3(O)C(C1C(=O)C=C3C)(C)C
Compound: citrate(3-)
SMILES: OC(CC([O-])=O)(CC([O-])=O)C([O-])=O
Compound: Leucadenone B
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: Hydroxyprolyl-Valine
SMILES: OC1CC(NC1)C(=O)NC(C(C)C)C(O)=O
Compound: OOB-PE
SMILES: P(OC[C@H](OC(=O)CCC=O)COC(=O)CCCCCCC/C=C\CCCCCCCC)(OCCN)(O)=O
Compound: Urolithin A 3,8-O-diglucuronide
SMILES: O1[C@@H](OC2=CC3=C(C4=C(OC3=O)C=C(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)C=C4)C=C2)[C@H](O)[C@@H](O)[C@H](O)[C@H]1C(O)=O
Compound: Eremopetasin sulfoxide
SMILES: S(=O)(/C=C\C(O[C@H]1[C@@H]([C@]2(C[C@H](C(=O)C=C2CC1)C(C)=C)C)C)=O)C
Compound: 5-Chloro-2-(3,5-di-tert-butyl-2-hydroxyphenyl)-2H-benzotriazole
SMILES: ClC1=CC2=NN(N=C2C=C1)C=3C(O)=C(C(C)(C)C)C=C(C(C)(C)C)C3
Compound: 12-hydroxy-3Z,6Z-dodecadienoic acid
SMILES: OCCCCC/C=C\C/C=C\CC(O)=O
Compound: y-Morphine
SMILES: O1C2C34C(C(N(CC3)C)CC=5C4=C1C(O)=C(C=6C=C7C=8C9%10C(C(N(CC9)C)C7)C=CC(O)C%10OC8C6O)C5)C=CC2O
Compound: 11,13-dimethoxy-12-hydroxy-9-octadecenoic acid
SMILES: O(C(C(O)C(OC)/C=C/CCCCCCCC(O)=O)CCCCC)C
Compound: PGP(16:1(9Z)/16:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCC/C=C\CCCCCC)(OC[C@@H](O)COP(O)(O)=O)(O)=O
Compound: N-acetyl-D-glucosaminic acid
SMILES: CC(=O)N[C@H]([C@@H](O)[C@H](O)[C@H](O)CO)C(O)=O
Compound: 3,4,7-Trihydroxy-5-methoxy-8-prenylflavan 7-O-beta-D-glucopyranoside
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C(=C3O[C@@H]([C@@H](O)[C@@H](O)C3=C(OC)C2)C4=CC=C(O)C=C4)CC=C(C)C)CO
Compound: Quercetin 3-glucosyl-(1->2)-galactoside
SMILES: O(C1C(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(O)[C@H]5O)CO
Compound: 1-Octylglycerol
SMILES: O(CCCCCCCC)C[C@@H](O)CO
Compound: Neobignonoside
SMILES: O1C(C(O)C(O)C(O)C1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC(O)=C(O)C=C4)COC(=O)C5=CC=C(O)C=C5
Compound: (22E,24R)-Stigmasta-4,22-diene-3,6-dione
SMILES: O=C1CC2C3C(C(CC3)C(C)/C=C/C(C(C)C)CC)(CCC2C4(C1=CC(=O)CC4)C)C
Compound: Delphinidin 3-(6''-malonylsambubioside)
SMILES: O(C1C(O)[C@H](O)C(O[C@H]1OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C4=CC(O)=C(O)C(O)=C4)COC(=O)CC(O)=O)[C@@H]5OC[C@@H](O)C(O)[C@H]5O
Compound: 12-Hydroxy-12-octadecanoylcarnitine
SMILES: O(C(C[N+](C)(C)C)CC([O-])=O)C(=O)CCCCCCCCCCC(O)CCCCCC
Compound: Epigallocatechin-(4beta->8)-catechin
SMILES: O1C(C(O)C(C=2C=3OC(C(O)CC3C(O)=CC2O)C4=CC(O)=C(O)C=C4)C=5C1=CC(O)=CC5O)C6=CC(O)=C(O)C(O)=C6
Compound: 1-O-(2R-hydroxy-hexadecyl)-sn-glycerol
SMILES: O[C@H](CCCCCCCCCCCCCC)COC[C@@H](O)CO
Compound: punaglandin 8
SMILES: ClC1=C[C@@](O)([C@@]([C@@H](OC(=O)C)/C=C\CCCC(OC)=O)(C1=O)[H])C/C=C\CCCCC
Compound: 3-Carboxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-propanoic acid
SMILES: OC(=O)C1NC(C=2NC=3C(C2C1)=CC=CC3)CCC(O)=O
Compound: 3-(3,4-dimethoxyphenyl)-N-{2-[3-methoxy-4-(sulfooxy)phenyl]ethyl}prop-2-enimidic acid
SMILES: S(OC1=C(OC)C=C(CCNC(=O)/C=C/C2=CC(OC)=C(OC)C=C2)C=C1)(O)(=O)=O
Compound: 6-{4-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]-5-hydroxy-3-methoxy-2-(3-methylbut-2-en-1-yl)phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(OC2=C(C(OC)=C(C(O)=C2)CC(=O)C3=C(O)C=C(O)C=C3)CC=C(C)C)C(O)C(O)C(O)C1C(O)=O
Compound: PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)
SMILES: P(OC[C@H](O)COC(=O)CC/C=C\C/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: [4-({[2,3-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxybenzoyloxy)oxan-4-yl]oxy}carbonyl)-2,6-dihydroxyphenyl]oxidanesulfonic acid
SMILES: S(OC=1C(O)=CC(C(OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(O)C2O)CO)=O)=CC1O)(O)(=O)=O
Compound: 6-[5-(2-{[2-(3,4-dimethoxyphenyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1OC=2C=C(CCC(=O)NCCC3=CC(OC)=C(OC)C=C3)C=CC2OC)C(O)=O
Compound: Petunidin 3-glucoside-5-(6''-acetylglucoside)
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C3=CC(O[C@@H]4OC([C@@H](O)[C@H](O)C4O)CO)=C([O+]=C3C=C(O)C2)C=5C=C(OC)C(O)=C(O)C5)COC(=O)C
Compound: 5-(3,4-dihydroxyphenyl)-18-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-13-(4-hydroxy-3-methoxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0?,??.0?,?.0??,??]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,19,21-pentol
SMILES: O1C2(OC3=C(C(C2O)C4=C1C=C(O)C5=C4OC(C(O)C5)C6=CC(OC)=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: 1alpha,25-dihydroxy-(26,26)-(27,27)-diethanovitamin D3 / 1alpha,25-dihydroxy-(26,26)-(27,27)-diethanocholecalciferol
SMILES: OC(C1CC1)(C2CC2)CCC[C@H]([C@@]3([C@@]4([C@@](CC3)(/C(/CCC4)=C/C=C\5/C[C@@H](O)C[C@H](O)C5=C)[H])C)[H])C
Compound: MGDG(18:3(9Z,12Z,15Z)/18:3(9Z,12Z,15Z))
SMILES: O1[C@@H]([C@H](O)C(O)C(O)[C@@H]1OC[C@H](OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)CO
Compound: 2-dehydro-3-deoxy-L-fuconic acid
SMILES: C[C@H](O)[C@@H](O)CC(=O)C(O)=O
Compound: {6,7,8,11,12,13,21,23-octahydroxy-3,16-dioxo-2,17,20-trioxatetracyclo[17.3.1.0?,?.0??,??]tricosa-4,6,8,10,12,14-hexaen-22-yl}oxidanesulfonic acid
SMILES: S(OC1C2OC(=O)C=3C(C=4C(C(OCC(OC1O)C2O)=O)=CC(O)=C(O)C4O)=C(O)C(O)=C(O)C3)(O)(=O)=O
Compound: S-Methyl benzenecarbothioate
SMILES: S(C(=O)C1=CC=CC=C1)C
Compound: Chloropanaxydiol
SMILES: ClCC(O)C(O)C#CC#CCC1OC1CCCCCCC
Compound: (S)-Oleuropeic acid
SMILES: OC(C1CCC(=CC1)C(O)=O)(C)C
Compound: Sophoraisoflavanone D
SMILES: O1CC(C=2C=C(C/C=C(/CCC=C(C)C)\C)C(O)=CC2O)C(=O)C3=C1C=C(O)C(=C3O)CC=C(C)C
Compound: N-Feruloylglycyl-L-phenylalanine
SMILES: OC(=O)C(NC(=O)CNC(=O)\C=C\C1=CC(OC)=C(O)C=C1)CC2=CC=CC=C2
Compound: Pyrimidine, 2,4- bis[(trimethylsilyl)oxy]-
SMILES: [Si](OC1=NC(O[Si](C)(C)C)=NC=C1)(C)(C)C
Compound: Diethyl succinate
SMILES: O(C(=O)CCC(OCC)=O)CC
Compound: n-Demethylated piperazine
SMILES: O=C(NC1=CC(NC=2N=C(C=3C=CC=NC3)C=CN2)=C(C=C1)C)C4=CC=C(CN5CCNCC5)C=C4
Compound: alpha-Butyl-omega-hydroxypoly(oxyethylene) poly(oxypropylene)
SMILES: O(C(COCCOCCCC)C)CCCOC
Compound: Dulciol C
SMILES: O1C=2C(=C(CCC(O)(C)C)C(O)=C(O)C2CC=C(C)C)C(=O)C=3C1=C(O)C=C(C(C)(C)C=C)C3O
Compound: 2,2-difluoro-hexadecanoic acid
SMILES: FC(F)(CCCCCCCCCCCCCC)C(O)=O
Compound: Lippioside I
SMILES: OC1(C2C(CC1O)C(=COC2OC3OC(C(O)C(O)C3O)COC(=O)/C=C/C4=CC=C(O)C=C4)C(O)=O)C
Compound: 2-Phenylpropionaldehyde dimethyl acetal
SMILES: O(C(OC)C(C1=CC=CC=C1)C)C
Compound: Leucadenone C
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: PG(12:0/0:0)
SMILES: P(OC[C@H](O)COC(=O)CCCCCCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: {6,7,8,11,12,13,21,22-octahydroxy-3,16-dioxo-2,17,20-trioxatetracyclo[17.3.1.0?,?.0??,??]tricosa-4,6,8,10,12,14-hexaen-23-yl}oxidanesulfonic acid
SMILES: S(OC1C2OC(=O)C=3C(C=4C(C(OCC1OC(O)C2O)=O)=CC(O)=C(O)C4O)=C(O)C(O)=C(O)C3)(O)(=O)=O
Compound: 6-{[2-(4-{[3-({3,4-dihydroxy-4-[(1H-indole-3-carbonyloxy)methyl]oxolan-2-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O(C1C(O)C(O)C(OC1OC2=CC=C(C3OC4=C(C(=O)C3)C=CC(OC5OC(C(O)C(O)C5O)C(O)=O)=C4)C=C2)CO)C6OCC(O)(C6O)COC(=O)C=7C=8C(NC7)=CC=CC8
Compound: PI(P-20:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)CO/C=C\CCCCCCCCCCCCCCCCCC)(O)=O
Compound: 4-Chloro-3,5-dimethoxybenzaldehyde
SMILES: ClC1=C(OC)C=C(C=C1OC)C=O
Compound: 5-hydroxymethyldeoxycytidylic acid
SMILES: Nc1nc(=O)n(cc1CO)[C@H]1C[C@H](O)[C@@H](COP(O)(O)=O)O1
Compound: Vicenin-1 6''-O-acetate
SMILES: O1[C@](C(O)[C@@H](O)[C@H](O)C1COC(=O)C)(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: Pterosin H
SMILES: ClCCC1=C(C2=C(CC(C2=O)(C)C)C=C1C)C
Compound: 6-[(3-carboxy-2-methylprop-2-en-1-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(OC/C(/C)=C/C(O)=O)C(O)C(O)C(O)C1C(O)=O
Compound: 5alpha-Ethoxy-6beta-hydroxy-5,6-dihydrophysalin B
SMILES: O1C23C4C5(CC6OC(=O)C5COC1(C7C(C8(C(OCC)(C(O)C7)CC=CC8=O)C)CCC2(O)C(OC36C)=O)C4=O)C
Compound: Allithiamine
SMILES: S(SCC=C)/C(=C(\N(CC=1C(=NC(=NC1)C)N)C=O)/C)/CCO
Compound: Kaempferol 3-neohesperidoside-7-(2''-p-coumarylglucoside)
SMILES: O(C1C(O)[C@H](O)[C@H](O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O[C@@H]4OC([C@H](O)[C@H](O)C4OC(=O)/C=C/C5=CC=C(O)C=C5)CO)C3)C6=CC=C(O)C=C6)CO)[C@@H]7OC([C@@H](O)[C@@H](O)C7O)C
Compound: 7-Formyldehydrothalicsimidine
SMILES: O(C=1C2=C3C(N(CC2)C)=C(C=4C(C3=C(OC)C1OC)=CC(OC)=C(OC)C4)C=O)C
Compound: 1alpha,25-dihydroxy-20-epivitamin D2 / 1alpha,25-dihydroxy-20-epiergocalciferol
SMILES: OC([C@H](\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)(C)C
Compound: Benzyl gentiobioside
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OCC2=CC=CC=C2)CO[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO
Compound: (3beta,22E,24R)-3-Hydroxyergosta-5,8,22-trien-7-one
SMILES: O=C1C=2C3C(C(CC3)C(C)/C=C/C(C(C)C)C)(CCC2C4(C(=C1)CC(O)CC4)C)C
Compound: N-acetyl-L-aspartate(2-)
SMILES: N(C(=O)C)[C@@H](CC([O-])=O)C(=O)[O-]
Compound: Isovalerylglutamic acid
SMILES: O=C(N[C@@H](CCC(O)=O)C(O)=O)CC(C)C
Compound: PI(O-16:0/15:0)
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCCCCCCCCCCCCC)COCCCCCCCCCCCCCCCC)(O)=O
Compound: L-Gizzerosine
SMILES: OC(=O)C(N)CCCCNCCC=1NC=NC1
Compound: PI(18:4(6Z,9Z,12Z,15Z)/0:0)
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](O)COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)(O)=O
Compound: 4-Formyl-3-(formylmethyl)-4-hexenoic acid
SMILES: OC(=O)CC(CC=O)/C(=C\C)/C=O
Compound: Glucoscilliroside
SMILES: O[C@@]12[C@@]3(O)[C@@]([C@@]4(C([C@@H](C3)C(=O)C)=C[C@@H](O[C@@H]5OC([C@@H](O[C@@H]6OC([C@@H](O)[C@H](O)C6O)CO)[C@H](O)C5O)CO)CC4)C)(CC[C@@]1([C@H](CC2)C=7C=CC(OC7)=O)C)[H]
Compound: 5-Methoxydurmillone
SMILES: O1C(C=CC=2C1=C(OC)C(OC)=C3C2OC=C(C3=O)C4=CC=5OCOC5C=C4)(C)C
Compound: Kaempferol 7-cellobioside 3-sophoroside
SMILES: O(C1C(O)C(O)C(OC1CO)OC=2C=C3OC(=C(OC4OC(C(O)C(O)C4OC5OC(C(O)C(O)C5O)CO)CO)C(=O)C3=C(O)C2)C6=CC=C(O)C=C6)C7OC(C(O)C(O)C7O)CO
Compound: 4-(4-Methoxyphenyl)-2-butanone
SMILES: O(C1=CC=C(CCC(=O)C)C=C1)C
Compound: N-(2-methyl-3-chloro-4-hydroxyphenyl)anthranilic acid
SMILES: ClC=1C(=C(NC=2C(=CC=CC2)C(O)=O)C=CC1O)C
Compound: vitexin
SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccc(O)cc1
Compound: D-erythro-L-galacto-Nonulose
SMILES: O1C(C(O)C(O)C(O)C1(O)CO)C(O)C(O)CO
Compound: Mauritianin
SMILES: O(C1C(O)C(O)C(OC1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)COC5OC(C(O)C(O)C5O)C)C6OC(C(O)C(O)C6O)C
Compound: (4S,8R)-8,9-Dihydroxy-p-menth-1(6)-en-2-one
SMILES: O[C@]([C@@]1(CC(=O)C(=CC1)C)[H])(CO)C
Compound: N-Carbamoyl glucuronide lorcaserin
SMILES: ClC1=CC=2C(CN(C(OC3O[C@H]([C@@H]([C@H]([C@@H]3C)C)C)C(O)=O)=O)CCC2C=C1)C
Compound: 3,4,5-trihydroxy-6-[(3-methylbut-2-enoyl)oxy]oxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1OC(=O)C=C(C)C)C(O)=O
Compound: Scutellarein 7-glucuronide-6-ferulate
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(OC(=O)/C=C/C3=CC(OC)=C(O)C=C3)C(O)=C4C(OC(=CC4=O)C5=CC=C(O)C=C5)=C2)C(O)=O
Compound: 13-Oxo-9,11-tridecadienoic acid
SMILES: OC(=O)CCCCCCC/C=C/C=C/C=O
Compound: 2'',4''-Bis-O-(4-hydroxycinnamoyl)astragalin
SMILES: O1C(C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C(OC(=O)/C=C/C3=CC=C(O)C=C3)C1OC4=C(OC=5C(C4=O)=C(O)C=C(O)C5)C6=CC=C(O)C=C6)CO
Compound: 3-(3,4-dimethoxyphenyl)-N-{2-[3-methoxy-4-(sulfooxy)phenyl]ethyl}propanimidic acid
SMILES: S(OC1=C(OC)C=C(CCNC(=O)CCC2=CC(OC)=C(OC)C=C2)C=C1)(O)(=O)=O
Compound: 6-({2-[4,6-dihydroxy-2-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-5-hydroxy-3-oxo-2,3-dihydro-1-benzofuran-6-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(OC=2C=C3OC(C(=O)C3=CC2O)C=4C(OC)=C(C(O)=CC4O)CC=C(C)C)C(O)C(O)C(O)C1C(O)=O
Compound: GDP-4-dehydro-6-deoxy-alpha-D-mannose
SMILES: C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@@H](O)C1=O
Compound: 12-HETE-T
SMILES: S(O)(=O)(=O)CCNC(=O)CCC/C=C\C/C=C\C=C\[C@@H](O)C/C=C\CCCCC
Compound: Orientin 2''-O-xyloside-6''-ferulate
SMILES: O1[C@](C(O[C@@H]2OC[C@@H](O)C(O)C2O)C(O)[C@H](O)[C@@H]1COC(=O)/C=C/C3=CC(OC)=C(O)C=C3)(C=4C=5OC(=CC(=O)C5C(O)=CC4O)C6=CC(O)=C(O)C=C6)[H]
Compound: 23,23-difluoro-1alpha,25-dihydroxyvitamin D3 / 23,23-difluoro-1alpha,25-dihydroxycholecalciferol
SMILES: FC(F)(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)CC(O)(C)C
Compound: Dimethylprotoporphyrin IX dimethyl ester
SMILES: O(C(=O)CCC=1C2=NC(C1C)=CC=3NC(=C(C3C)C=C)C=C4NC(C(=C4C)C=C)=CC5=NC(C(=C5C)CCC(OC)=O)=C2)C
Compound: 3beta-(3-methyl-butanoyloxy)-villanovane-13alpha,17-diol
SMILES: O[C@]1([C@@]2(C[C@@]3([C@]4([C@@]([C@@]([C@H](OC(=O)CC(C)C)CC4)(CO)C)([C@H](O)C[C@]3(C1)[H])[H])C)CC2)[H])CO
Compound: 3-hydroxy-2-[3-methoxy-4-(sulfooxy)phenyl]-7-(sulfinooxy)-3,4-dihydro-2H-1-benzopyran-5-olate
SMILES: S(OC1=C(OC)C=C(C2OC=3C(CC2O)=C(O)C=C(OS(O)=O)C3)C=C1)(O)(=O)=O
Compound: PG(14:0/19:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCCC)COC(=O)CCCCCCCCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: 2-{6-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-(hydroxymethyl)cyclohex-2-en-1-yl}-5-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]benzene-1,3-diol
SMILES: O=C(C1C(CC(=CC1C2=C(O)C=C(C=C2O)/C=C/C3=C(O)C=C(O)C=C3)CO)C4=C(O)C=C(O)C=C4)C5=C(O)C(=C(O)C=C5)CC=C(C)C
Compound: 3-(2-hydroxyphenyl)oxirane-2-carboxylic acid
SMILES: O1C(C1C(O)=O)C=2C(O)=CC=CC2
Compound: 3,6-dihydroxy-2-[3-methoxy-4-(sulfooxy)phenyl]-7-(sulfinooxy)-3,4-dihydro-2H-1-benzopyran-5-olate
SMILES: S(OC1=C(OC)C=C(C2OC=3C(CC2O)=C(O)C(O)=C(OS(O)=O)C3)C=C1)(O)(=O)=O
Compound: 4-Methyl-1-phenyl-2-pentanone
SMILES: O=C(CC(C)C)CC1=CC=CC=C1
Compound: 1,4-Dimethoxyglucobrassicin
SMILES: S(C1OC(C(O)C(O)C1O)CO)\C(=N\OS(O)(=O)=O)\CC=2C3=C(N(OC)C2)C=CC=C3OC
Compound: 1-Acetylcyclohexyl acetate
SMILES: O(C1(CCCCC1)C(=O)C)C(=O)C
Compound: 3-Chloro-1-(4-hydroxy-3-methoxyphenyl)-1,2-propanediol
SMILES: ClCC(O)C(O)C1=CC(OC)=C(O)C=C1
Compound: 2-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)propanedioic acid
SMILES: O1C(C(O)C(O)C(O)C1C(O)=O)C(C(O)=O)C(O)=O
Compound: 3-Geranyl-4,2',4',6'-tetrahydroxy-5-prenyldihydrochalcone
SMILES: OC=1C(C/C=C(/CCC=C(C)C)\C)=CC(CCC(=O)C2=C(O)C=C(O)C=C2O)=CC1CC=C(C)C
Compound: Dipropyl sulfide
SMILES: S(CCC)CCC
Compound: 4-Hydroxy duloxetine glucuronide
SMILES: S1C([C@@H](OC=2C=3C(C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)=CC2)=CC=CC3)CCNC)=CC=C1
Compound: 1-Ethenylhexyl butanoate
SMILES: O(C(CCCCC)C=C)C(=O)CCC
Compound: Chlorophyll c
SMILES: OC=1C2=C3NC(=C2C)C=C4N=C(C(=C4CC)C)C=C5NC(=CC6=NC(=C3C1C(OC)=O)C(=C6C)/C=C/C(O)=O)C(=C5C=C)C
Compound: deacetoxyvindoline
SMILES: [C@@]123[C@@](N(C4=C1C=CC(=C4)OC)C)([C@](C[C@]5([C@@]2(N(CC=C5)CC3)[H])CC)(C(=O)OC)O)[H]
Compound: N-(3E-hexadecenoyl)-deoxysphing-4-enine-1-sulfonate
SMILES: S(O)(=O)(=O)C[C@H](NC(=O)C\C=C\CCCCCCCCCCCC)[C@H](O)\C=C\CCCCCCCCCCCCC
Compound: {4-[5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]-2-hydroxy-6-(3-methylbut-2-en-1-yl)phenyl}oxidanesulfonic acid
SMILES: S(OC1=C(C=C(C2COC=3C(C2=O)=C(O)C=C(O)C3CC=C(C)C)C=C1O)CC=C(C)C)(O)(=O)=O
Compound: PG(O-20:0/0:0)
SMILES: P(OC[C@H](O)COCCCCCCCCCCCCCCCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: (3b,16a,20R)-3,16,20,22,25-Pentahydroxy-5-cucurbiten-11-one 3-[glucosyl-(1->6)-glucoside]
SMILES: OC1C(C2(C(C3C(C4C(=CC3)C(C(OC5OC(C(O)C(O)C5O)COC6OC(C(O)C(O)C6O)CO)CC4)(C)C)(C(=O)C2)C)(C1)C)C)C(O)(C(O)CCC(O)(C)C)C
Compound: 1-O-(2R-hydroxy-octadecyl)-sn-glycerol
SMILES: O[C@H](CCCCCCCCCCCCCCCC)COC[C@@H](O)CO
Compound: Hydroxyclomipramine glucuronide
SMILES: ClC1=CC=2N(C3=C(CCC2C=C1)C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)=CC=C3)CCCN(C)C
Compound: (Z)-10-Hydroxy-8-decene-4,6-diynoic acid
SMILES: OC(=O)CCC#CC#C/C=C\CO
Compound: 6-{[6-(3,4-dihydroxy-6-methyl-5-oxooxan-2-yl)-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(OC2=C(C3OC(C(=O)C(O)C3O)C)C(O)=CC=4OC(=CC(=O)C24)C5=CC(OC)=C(O)C=C5)C(O)C(O)C(O)C1C(O)=O
Compound: Serotinose
SMILES: O1C(C(O)C(O)C(O)C1O)COC2OCC(O)C(O)C2O
Compound: Quercetin 3-(6''-malonylneohesperidoside)
SMILES: O(C1[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)COC(=O)CC(O)=O)[C@@H]5OC([C@H](O)[C@H](O)C5O)C
Compound: beta-alanine
SMILES: NCCC(O)=O
Compound: L-Citronellol glucoside
SMILES: O1C(C(O)C(O)C(O)C1OCCC(CCC=C(C)C)C)CO
Compound: Asticolorin C
SMILES: O1[C@@]2(O)[C@]3([C@](CC(=C[C@]3(C4=C1C=C5OC=6C(C5=C4C)=C(O)C=C(C6)CO)[H])C)(C7=C(OC=8C7=C(O)C=C(C8)CO)C2=O)C)[H]
Compound: Cymorcin monoglucoside
SMILES: O1C(C(O)C(O)C(O)C1OC=2C(=C(O)C=C(C2)C(C)C)C)CO
Compound: 2''-O-trans-p-Coumaroylastragalin
SMILES: O1C(C(O)C(O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C1OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC=C(O)C=C5)CO
Compound: Propyl propane thiosulfonate
SMILES: S(SCCC)(=O)(=O)CCC
Compound: Okanin 4'-(6''-p-coumarylglucoside)
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(O)C(O)=C(C=C2)C(=O)/C=C/C3=CC(O)=C(O)C=C3)COC(=O)/C=C/C4=CC=C(O)C=C4
Compound: (6RS)-22-oxo-23,24,25,26,27-pentanorvitamin D3 6,19-sulfur dioxide adduct / (6RS)-22-oxo-23,24,25,26,27-pentanorcholecalciferol 6,19-sulfur dioxide adduct
SMILES: S1(=O)(=O)C(\C=C/2\[C@]3([C@@]([C@](CC3)([C@H](C)C=O)[H])(CCC2)C)[H])C4=C(C1)CC[C@H](O)C4
Compound: PC(P-16:0/22:0)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCCCC)CO/C=C\CCCCCCCCCCCCCC)([O-])=O
Compound: Cyanidin 3-(2G-glucosylrutinoside)
SMILES: O(C1C(O)C(O)C(OC1OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)COC5OC(C(O)C(O)C5O)C)C6OC(C(O)C(O)C6O)CO
Compound: PE(22:0/22:2(13Z,16Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC)(OCCN)(O)=O
Compound: albendazole S-oxide
SMILES: CCCS(=O)c1ccc2[nH]c(NC(=O)OC)nc2c1
Compound: Vulgarole
SMILES: O(C1C2(C(C(C1O)CC2)(C)C)C)C(=O)C
Compound: 2-(2,6-dihydroxy-4-{6-hydroxy-7-[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]-1-benzofuran-2-yl}phenyl)-6-(2,4-dihydroxyphenyl)-4-methylcyclohex-3-ene-1-carboxylic acid
SMILES: OC(=O)C1C(CC(=CC1C2=C(O)C=C(C=C2O)C=3OC4=C(C3)C=CC(O)=C4C/C=C(/CO)\C)C)C5=C(O)C=C(O)C=C5
Compound: Dynorphin B (10-13)
SMILES: O=C(N[C@H](C(C)C)C(=O)N[C@@H]([C@@H](O)C)C(O)=O)[C@@H](NC(=O)[C@H](N)CCCCN)C(C)C
Compound: trans-Caffeic acid [apiosyl-(1->6)-glucosyl] ester
SMILES: O1C(OCC2OC(OC(=O)/C=C/C3=CC(O)=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)(C1)CO
Compound: 1-Hydroxyepiacorone
SMILES: O[C@@]1([C@@]2([C@H](CC1=O)C)CC[C@@H](C(=O)C2)C)C(C)C
Compound: PE-NMe(13M5/11D5)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCC=1OC(=C(C1C)C)CCCCC)COC(=O)CCCCCCCCCCCCC=2OC(CCCCC)=CC2C)(OCCNC)(O)=O
Compound: Ursololactone
SMILES: O1[C@@]23[C@]([C@]4(C([C@@]5(C(CC4)C([C@@H](OC(=O)C)CC5)(C)C)C)CC2)C)(CC[C@@]6([C@]3([C@H]([C@@H](CC6)C)C)[H])C1=O)C
Compound: Physalin H
SMILES: ClC12C(C3C(C45OC67C(C8(CC(OC(=O)C8CO4)C7(OC(=O)C6(O)CC3)C)C)C5=O)CC1O)(C)C(=O)C=CC2
Compound: 2-(4-Methyl-5-thiazolyl)ethyl butanoate
SMILES: S1C(CCOC(=O)CCC)=C(N=C1)C
Compound: ortho-hydroxyatorvastatin
SMILES: FC1=CC=C(C=2N(C(C(C)C)=C(C2C3=CC=CC=C3)C(=O)NC=4C(O)=CC=CC4)CCC(O)CC(O)CC(O)=O)C=C1
Compound: ADP-D-ribose
SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2OC(O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
Compound: Candesartan N2-glucuronide
SMILES: O1[C@H](N2N=NN=C2C=3C(C4=CC=C(CN5C=6C(N=C5OCC)=CC=CC6C(O)=O)C=C4)=CC=CC3)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1C(O)=O
Compound: 5-Heptyltetrahydro-2-oxo-3-furancarboxylic acid
SMILES: O1C(CCCCCCC)CC(C1=O)C(O)=O
Compound: Delphinidin 3-robinobioside-5-(6-(E)-p-coumarylglucoside)
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=C/C5=CC=C(O)C=C5)=CC(O)=CC3=[O+]C2C6=CC(O)=C(O)C(O)=C6)CO[C@@H]7OC([C@H](O)[C@H](O)C7O)C
Compound: 3-Oxo-carbofuran
SMILES: O1C(C(=O)C2=C1C(OC(=O)NC)=CC=C2)(C)C
Compound: O-b-D-Gal-(1->3)-O-[O-b-D-Gal-(1->4)-2-(acetylamino)-2-deoxy-b-D-Glc-(1->6)]-2-(acetylamino)-2-deoxy- D-Galactose
SMILES: O(C1[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)OC[C@@H](O)[C@H](O)[C@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)C(NC(=O)C)C=O)[C@@H]3O[C@@H](C(O)C(O)[C@H]3O)CO
Compound: Epoxy-hexobarbital
SMILES: O1C2(C1CCCC2)C3(C)C(=O)N(C(=O)NC3=O)C
Compound: Lavandulifolioside
SMILES: O([C@H]1[C@H](OC(=O)/C=C/C2=CC(O)=C(O)C=C2)[C@H](O[C@@H](OCCC3=CC(O)=C(O)C=C3)[C@@H]1O)CO)[C@@H]4O[C@H]([C@H](O)[C@@H](O)[C@H]4O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O)C
Compound: 4-hydroxy-3-(sulfooxy)benzoic acid
SMILES: S(OC=1C=C(C=CC1O)C(O)=O)(O)(=O)=O
Compound: PE-GlcGlcDG(P-14:0/16:1(9Z))
SMILES: P(OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCC)CO/C=C\CCCCCCCCCCCC)C(O)C(O)[C@@H]2O)C(O)C(O)[C@@H]1O)(OCCN)(O)=O
Compound: Cloversaponin I
SMILES: O(C1C(C2C(C3C(C4(C(C5C(CC4)(C(=O)CC(C5)(C)C)C)=CC3)C)(CC2)C)(CC1)C)(CO)C)C6OC(C(O)C(O)C6O)C(O)=O
Compound: Citbismine E
SMILES: O1[C@]([C@@](C2=C1C=C(O)C3=C2N(C4=C(C3=O)C=CC(O)=C4OC)C)(C=5C(O)=C6C(N(C7=C(C6=O)C=CC(O)=C7OC)C)=CC5OC)[H])(C(O)(C)C)[H]
Compound: 9Z-Dodecen-1-ol
SMILES: OCCCCCCCC/C=C\CC
Compound: Di-2-propenyl heptasulfide
SMILES: S(SSSSSSCC=C)CC=C
Compound: PG(13:0/0:0)
SMILES: P(OC[C@H](O)COC(=O)CCCCCCCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: 3-(4-hydroxy-3-methoxyphenyl)-11,19-bis(4-hydroxyphenyl)-4,12,20-trioxaheptacyclo[16.6.1.1?,?.1??,??.0??,??.0?,??.0??,??]heptacosa-1(25),5,7,9(27),13,15,17(26),21,23-nonaene-7,15,23-triol
SMILES: O1C(C2C3=C(C4C5=C(C6C7=C2C=C(O)C=C7OC6C8=CC=C(O)C=C8)C=C(O)C=C5OC4C9=CC=C(O)C=C9)C=C(O)C=C13)C%10=CC(OC)=C(O)C=C%10
Compound: 8E-Heneicosene
SMILES: C(CCCCC/C=C/CCCCCCC)CCCCCC
Compound: PI(14:1(9Z)/18:2(9Z,12Z))
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\CCCC)(O)=O
Compound: R-2-Hydroxy-3-methylbutanoic acid 3-Methylbutanoyl
SMILES: O(C(C(C)C)C(O)=O)C(=O)CC(C)C
Compound: PA(18:3(9Z,12Z,15Z)/20:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)(O)(O)=O
Compound: [2,6-dihydroxy-3-(3,5,6,7-tetrahydroxy-4-oxo-4H-chromen-2-yl)phenyl]oxidanesulfonic acid
SMILES: S(OC=1C(O)=C(C=2OC3=C(C(=O)C2O)C(O)=C(O)C(O)=C3)C=CC1O)(O)(=O)=O
Compound: cortisone
SMILES: [H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])C(=O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)CO
Compound: ({6-[(2-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxo-5H-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl)[hydroxy(4-hydroxyphenyl)methylidene]oxidanium
SMILES: O(C1C(O)C(O)C(OC1OC2=C(OC=3C(=C2)C(O)=CC(=O)C3)C4=CC(O)=C(O)C=C4)CO)C5OC(C(O)C(O)C5O)COC(=[OH+])C6=CC=C(O)C=C6
Compound: 3(4->5)-Abeo-4,11:4,12-diepoxy-3-eudesmanol
SMILES: O1C2(OCC1(C3CC42C(CC3)(CCC4O)C)C)C
Compound: 6-{[8-(2,4-dihydroxyphenyl)-7-(3,7-dimethylocta-2,6-dien-1-yl)-2-(hydroxymethyl)-2-methyl-6-oxo-2H,6H-pyrano[3,2-g]chromen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(OC=2C3=C(OC(C=C3)(CO)C)C=C4OC(=C(C(=O)C24)C/C=C(/CCC=C(C)C)\C)C5=C(O)C=C(O)C=C5)C(O)C(O)C(O)C1C(O)=O
Compound: (2E,8Z)-Decadiene-4,6-diyn-1-yl 3-methylbutanoate
SMILES: O(C(=O)CC(C)C)C/C=C/C#CC#C/C=C\C
Compound: 2,4-Dihydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside
SMILES: O1C(C(O)C(O)C(O)C1OC2OC3=C(N(O)C2=O)C=CC(OC)=C3OC)CO
Compound: Oxalic acid dibutyl ester
SMILES: O(CCCC)C(=O)C(OCCCC)=O
Compound: 8-Hydroxydesmethylclomipramine
SMILES: ClC1=CC=2N(C3=C(CCC2C=C1)C=C(O)C=C3)CCCNC
Compound: Brassicanal B
SMILES: S1CC(O)(N2C1=C(C=3C2=CC=CC3)C=O)C
Compound: 1-O-myristoyl-Cer(d18:1/16:0)
SMILES: O(C[C@H](NC(=O)CCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCC
Compound: (-)-3-Cyanomethyl-3-hydroxy-1H-indol-2(3H)-one
SMILES: OC1(C=2C(NC1=O)=CC=CC2)CC#N
Compound: Ribose-1-arsenate
SMILES: [As](OC1OC(C(O)C1O)CO)(O)(O)=O
Compound: 2,4-Diisopropyl-5-methylphenol
SMILES: OC1=C(C(C)C)C=C(C(C)C)C(=C1)C
Compound: 2-Chloroticlopidine
SMILES: ClC=1SC=2CCN(CC2C1)CC=3C(Cl)=CC=CC3
Compound: 22-Acetylpriverogenin B
SMILES: O1C23C(C4(C(C5(C(CC4)C(C(O)CC5)(C)C)C)CC2)C)(CC(O)C6(C3CC(CC6OC(=O)C)(C)C)C1)C
Compound: 5-{6-hydroxy-4-[(E)-2-{3-[6-hydroxy-3-(3-hydroxyphenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl}ethenyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl}benzene-1,3-diol
SMILES: O1C(C(C2=C(C3C(OC4=C3C=C(C=C4)/C=C/C5=C6C(C(OC6=CC(O)=C5)C7=CC=C(O)C=C7)C8=CC(O)=CC(O)=C8)C9=CC=C(O)C=C9)C=C(O)C=C12)C%10=CC(O)=CC=C%10)C%11=CC=C(O)C=C%11
Compound: Desglucocheirotoxin
SMILES: OC12C3C(C4(C(O)(CC3)CC(OC5OC(C(O)C(O)C5O)C)CC4)C=O)CCC1(C(CC2)C=6COC(=O)C6)C
Compound: punaglandin 7
SMILES: ClC=1C(=O)[C@@]([C@@](O)(C/C=C\C/C=C\CC)C1)([C@@H](OC(=O)C)/C=C\CCCC(OC)=O)[H]
Compound: Gibberellin A4 glucosyl ester
SMILES: O1C23C4C5(C(C2C(C(O)CC3)(C1=O)C)C(OC6OC(C(O)C(O)C6O)CO)=O)CC(CC4)C(C5)=C
Compound: Melledonal B
SMILES: ClC=1C(=C(C(O[C@H]2[C@]3(O)[C@@]([C@@]4([C@@](O)(CC([C@@H]4O)(C)C)C=C3C=O)[H])(C2)C)=O)C(O)=CC1O)C
Compound: Lucidenic acid D1
SMILES: O=C1C2(C(C(C1)C(CCC(O)=O)C)(C(=O)C(=O)C=3C4(C(C(C(=O)CC4)(C)C)CC(=O)C23)C)C)C
Compound: 5-hydroxymethyluracil
SMILES: OCc1c[nH]c(=O)[nH]c1=O
Compound: Arnamiol
SMILES: ClC=1C(=C(C(OC2C=3C(C4C(CC(C4)(C)C)C(O)C3CO)(C2)C)=O)C(O)=CC1OC)C
Compound: 3-Ethyltridecan-2-one
SMILES: O=C(C(CCCCCCCCCC)CC)C
Compound: PC(O-20:0/19:0)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCC)COCCCCCCCCCCCCCCCCCCCC)([O-])=O
Compound: 2-(1-hydroxy-4-methylpent-3-en-1-yl)-2-methyl-2H-chromen-8-ol
SMILES: O1C(C(O)CC=C(C)C)(C=CC2=C1C(O)=CC=C2)C
Compound: SM(d18:2/25:0)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCC/C=C\CCC)([O-])=O
Compound: 10-Undecen-2-one
SMILES: O=C(CCCCCCCC=C)C
Compound: CE(15D5)
SMILES: O(C1CC=2C(C3C(C4C(C(CC4)C(CCCC(C)C)C)(CC3)C)CC2)(CC1)C)C(=O)CCCCCCCCCCCCCCC=5OC(=C(C5C)C)CCCCC
Compound: 3-Benzyl-4-heptanone
SMILES: O=C(C(CC1=CC=CC=C1)CC)CCC
Compound: Cyanidin 3-(6''-p-coumarylglucoside)-5-4''',6'''-dimalonylglucoside)
SMILES: O1C([C@@H](OC(=O)CC(O)=O)[C@H](O)C(O)[C@@H]1OC=2C3=CC(O[C@@H]4OC([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=C6)COC(=O)CC(O)=O
Compound: Asparaginyl-Glutamine
SMILES: O=C(NC(CCC(=O)N)C(O)=O)C(N)CC(=O)N
Compound: 2,3-dihydrogossypetin
SMILES: O[C@@H]1[C@H](Oc2c(O)c(O)cc(O)c2C1=O)c1ccc(O)c(O)c1
Compound: beta-Casomorphin (1-6)
SMILES: O=C(N[C@@H](CC1=CC=CC=C1)C(=O)N[C@H](C(C)C)C(=O)N[C@H](C(=O)N2[C@@H](CCC2)C(O)=O)CCC(O)=O)[C@@H]3N(CCC3)C(=O)[C@H](N)CC4=CC=C(O)C=C4
Compound: 4-(3-hydroxybutyl)-2-methoxyphenol
SMILES: OC(CCC1=CC(OC)=C(O)C=C1)C
Compound: PE-NMe2(24:0/24:0)
SMILES: P(OCC(OC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)(OCCN(C)C)(O)=O
Compound: 6-{[3,14-dihydroxy-4-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0?,?.0??,??]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(OC2=C(C(O)=C3C(OCC4=C3OC5=C4C=CC(O)=C5)=C2)CC=C(C)C)C(O)C(O)C(O)C1C(O)=O
Compound: Quercetagetin 4'-methyl ether 7-(6-(E)-caffeylglucoside)
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(O)C(O)=C3C(OC(=C(O)C3=O)C4=CC(O)=C(OC)C=C4)=C2)COC(=O)/C=C/C5=CC(O)=C(O)C=C5
Compound: 6'-Apiosyllotaustralin
SMILES: O1C(C(O)C(O)C(O)C1OC(CC)(C)C#N)COC2OC(C(O)C2O)CO
Compound: 3-bromo-2E-nonenoic acid
SMILES: Br/C(/CCCCCC)=C/C(O)=O
Compound: Lepidimoic acid
SMILES: O1C(C(O)C(O)C(OC2OC(=CC(O)C2O)C(O)=O)C1O)C
Compound: 4-Phenylbutyl glucosinolate
SMILES: S(C1OC(C(O)C(O)C1O)CO)\C(=N\OS(O)(=O)=O)\CCCCC2=CC=CC=C2
Compound: 7-beta-D-Glucopyranosyloxybutylidenephthalide
SMILES: O1C(C(O)C(O)C(O)C1OC=2C3=C(\C(\OC3=O)=C/CCC)C=CC2)CO
Compound: 5,5-dimethyl-3,6-dioxatricyclo[5.4.0.0?,?]undeca-1(11),7,9-trien-11-ol
SMILES: O1C2C1C=3C(OC2(C)C)=CC=CC3O
Compound: Salviaflaside
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=C(C=CC2O)/C=C/C(O[C@H](CC3=CC(O)=C(O)C=C3)C(O)=O)=O)CO
Compound: ID14326
SMILES: S1N=C(N2CCN(C[C@H]3[C@H](CN4C(=O)C5C6C(O)C(C5C4=O)CC6)CCCC3)CC2)C=7C1=CC=CC7
Compound: Mukeic acid
SMILES: OC=1C=2NC=3C(C2C=C(C1)C(O)=O)=CC=CC3
Compound: 1',2'-Dihydro-1,1'-dimethyl-2'-oxo-4,4'-bipyridinium(1+)
SMILES: O=C1N(C=CC(C2=CC=[N+](C=C2)C)=C1)C
Compound: 3-[(1E)-buta-1,3-dien-1-yl]-5-hydroxy-1H-isochromen-1-one
SMILES: O1C(=CC2=C(C=CC=C2O)C1=O)/C=C/C=C
Compound: Desacetyl-nitazoxanide
SMILES: S1C(NC(=O)C=2C(O)=CC=CC2)=NC=C1[N+]([O-])=O
Compound: OKODiA-PE
SMILES: P(OC[C@H](OC(=O)CCCC(=O)/C=C/C(O)=O)COC(=O)CCCCCCC/C=C\CCCCCCCC)(OCCN)(O)=O
Compound: 15-oxo-18Z-tetracosenoic acid
SMILES: O=C(CCCCCCCCCCCCCC(O)=O)CC/C=C\CCCCC
Compound: Cadabicine
SMILES: O1C=2C=C(C=CC(=O)NCCCCNCCCNC(=O)C=CC3=CC=C1C=C3)C=CC2O
Compound: (Z)-5-oxohex-2-enedioate
SMILES: [O-]C(=O)\C=C/CC(=O)C([O-])=O
Compound: Tricycloekasantal
SMILES: O=CCCC1(C2(C3C2CC1C3)C)C
Compound: N-Acetyl-2,6-diethylaniline
SMILES: O=C(NC1=C(CC)C=CC=C1CC)C
Compound: 11alpha-Hemiglutaryloxy-1,25-dihydroxyvitamin D3
SMILES: O=C(C[C@@H]1C[C@@]2([C@](CC[C@]2(/C(/C1)=C/C=C\3/C[C@@H](O)C[C@H](O)C3=C)[H])([C@@H](CCCC(O)(C)C)C)[H])C)CCCC(O)=O
Compound: 11,11,11,12,12-Pentafluoro-9Z-dodecenyl acetate
SMILES: FC(F)(/C=C\CCCCCCCCOC(=O)C)C(F)(F)F
Compound: 6-Phenyl-3-hexen-2-one
SMILES: O=C(\C=C\CCC1=CC=CC=C1)C
Compound: 4-Carboxynevirapine
SMILES: O=C1NC=2C(N(C3CC3)C=4N=CC=CC41)=NC=CC2C(O)=O
Compound: 5'-Carboxy meloxicam
SMILES: S1(=O)(=O)N(C(=C(O)C=2C1=CC=CC2)C(=O)NC=3SC(=CN3)C(O)=O)C
Compound: Liquid thiophthene
SMILES: S1C=2SC=CC2C=C1
Compound: 1-(2,4,6-Trimethoxyphenyl)-1,3-butanedione
SMILES: O(C1=C(C(OC)=CC(OC)=C1)C(=O)CC(=O)C)C
Compound: Leonuriside A
SMILES: O1C(C(O)C(O)C(O)C1OC2=C(OC)C=C(O)C=C2OC)CO
Compound: 1,8-diazacyclotetradecane-2,9-dione
SMILES: O=C1CCCCCNC(=O)CCCCCN1
Compound: Eremopetasitenin A2
SMILES: S(\C=C\C(OC1C(C2(C(OC)C34OC4(OC(=O)C3C)CC2CC1)C)C)=O)C
Compound: Histidinyl-Isoleucine
SMILES: OC(=O)C(NC(=O)C(N)CC=1NC=NC1)C(CC)C
Compound: (S1)-Methoxy-3-heptanethiol
SMILES: S[C@@H](CCCC)CCOC
Compound: Hydroxyprolyl-Glutamine
SMILES: OC1CC(NC1)C(=O)NC(CCC(=O)N)C(O)=O
Compound: 8-(1,2-dihydroxypropan-2-yl)-9-hydroxy-2H,8H,9H-furo[2,3-h]chromen-2-one
SMILES: O1C(C(O)(CO)C)C(O)C2=C1C=CC3=C2OC(=O)C=C3
Compound: xi-Linalool 3-[rhamnosyl-(1->6)-glucoside]
SMILES: O1C(C(O)C(O)C(O)C1OC(CCC=C(C)C)(C)C=C)COC2OC(C(O)C(O)C2O)C
Compound: 5-amino-2,5-dihydroxy-3,4-diphenylpentanoic acid
SMILES: OC(C(C(C(O)N)C1=CC=CC=C1)C2=CC=CC=C2)C(O)=O