MonarchInit/C3PO huggingface dataset:
Compound: 3,4,5-trihydroxy-6-({2-[6-(1-hydroxy-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(C(CO)(C)C=C)=C3)=C2)(C)C)C4OC(C(O)C(O)C4O)C(O)=O
Compound: 2alpha-Hydroxyalantolactone
SMILES: O1[C@@]2(C[C@@]3(C([C@H](C[C@H](O)C3)C)=C[C@@]2(C(C1=O)=C)[H])C)[H]
Compound: Pyrimidin-4-yl-Methanol
SMILES: OCC1=NC=NC=C1
Compound: 3-hydroxy-4-(3-methoxyphenyl)butan-2-one
SMILES: OC(CC1=CC(OC)=CC=C1)C(=O)C
Compound: 3,4,5-trihydroxy-6-{[(4E)-5-(4-methoxyphenyl)-3-oxopent-4-en-1-yl]oxy}oxane-2-carboxylic acid
SMILES: O1C(OCCC(=O)/C=C/C2=CC=C(OC)C=C2)C(O)C(O)C(O)C1C(O)=O
Compound: 5,8-dihydroxy-2-(1-hydroxy-3-methoxy-4-oxocyclohexyl)-3,7-dimethoxy-4H-chromen-4-one
SMILES: OC1(CC(OC)C(=O)CC1)C=2OC3=C(C(=O)C2OC)C(O)=CC(OC)=C3O
Compound: 5-APB
SMILES: O1C2=C(C=C(CC(N)C)C=C2)C=C1
Compound: 4-Hydroxytamoxifen-N-glucuronide
SMILES: O1[C@H]([C@H](O)[C@@H](O)[C@H](O)C1ONCCOC2=CC=C(/C(=C(\CC)/C3=CC=CC=C3)/C4=CC=C(O)C=C4)C=C2)C(O)=O
Compound: 5-hydroxy-8,8-dimethyl-4-phenyl-2H,8H-pyrano[2,3-f]chromen-2-one
SMILES: O1C(C=CC2=C1C=C(O)C3=C2OC(=O)C=C3C4=CC=CC=C4)(C)C
Compound: 1-AMINOCYCLOBUTANE CARBOXYLIC ACID
SMILES: OC(=O)C1(N)CCC1
Compound: Camellianin A
SMILES: O([C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1COC(=O)C)OC=2C3=C(OC(=CC3=O)C4=CC=C(O)C=C4)C=C(O)C2)[C@@H]5O[C@H]([C@H](O)[C@@H](O)[C@H]5O)C
Compound: Gamma-Diosphenol
SMILES: OC1=C(CCC(C1=O)C)C(C)C
Compound: Sesamolinol 4'-O-b-D-glucosyl (1->6)-O-b-D-glucoside
SMILES: O1[C@@H]([C@@]2([C@@]([C@H](OC2)OC3=CC(OC)=C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)C=C3)(C1)[H])[H])C6=CC=7OCOC7C=C6
Compound: 6-[(6-{[3-(3,4-dimethoxyphenyl)-7-methoxy-8-methyl-4-oxo-4H-chromen-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1OC2=C3C(OC=C(C3=O)C4=CC(OC)=C(OC)C=C4)=C(C(OC)=C2)C)COC5OC(C(O)C(O)C5O)C(O)=O
Compound: 3,4,5-trihydroxy-6-[5-hydroxy-3-methoxy-2-(3-methylbut-2-en-1-yl)-4-[2-oxo-2-(2,4,5-trihydroxyphenyl)ethyl]phenoxy]oxane-2-carboxylic acid
SMILES: O1C(OC2=C(C(OC)=C(C(O)=C2)CC(=O)C=3C(O)=CC(O)=C(O)C3)CC=C(C)C)C(O)C(O)C(O)C1C(O)=O
Compound: 6-[(1Z)-2-hydroxy-3-oxobut-1-en-1-yl]-7-methoxy-2H-chromen-2-one
SMILES: O1C=2C(=CC(=C(OC)C2)/C=C(\O)/C(=O)C)C=CC1=O
Compound: 6,8-dimethyl-2-phenyl-3,4-dihydro-2H-1-benzopyran-4,5,7-triol
SMILES: O1C(CC(O)C=2C1=C(C(O)=C(C2O)C)C)C3=CC=CC=C3
Compound: 3-Sialyl-N-acetyllactosamine
SMILES: O([C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@@H]1O)CO)O[C@H]2[C@H](O)[C@@H](O)C(O[C@@H]2CO)NC(=O)C)[C@@]3(O[C@]([C@H](NC(=O)C)[C@@H](O)C3)([C@H](O)[C@H](O)CO)[H])C(O)=O
Compound: 6-({6-[6-(2,4-dihydroxyphenyl)-2-{3-[(2E)-3-(2,4-dihydroxyphenyl)prop-2-enoyl]-2,6-dihydroxyphenyl}-4-methylcyclohex-3-ene-1-carbonyl]-2,2-dimethyl-2H-chromen-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O=C(C1C(CC(=CC1C=2C(O)=C(C=CC2O)C(=O)/C=C/C3=C(O)C=C(O)C=C3)C)C4=C(O)C=C(O)C=C4)C5=C(OC6OC(C(O)C(O)C6O)C(O)=O)C7=C(OC(C=C7)(C)C)C=C5
Compound: 6-(2-{2,6-dihydroxy-4-[6-hydroxy-7-(3-methylbut-2-en-1-yl)-1-benzofuran-2-yl]phenyl}-6-(2,4-dihydroxyphenyl)-4-methylcyclohex-3-ene-1-carbonyloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O(C(=O)C1C(CC(=CC1C2=C(O)C=C(C=C2O)C=3OC4=C(C3)C=CC(O)=C4CC=C(C)C)C)C5=C(O)C=C(O)C=C5)C6OC(C(O)C(O)C6O)C(O)=O
Compound: 5-hydroxy-2-(4-hydroxyphenyl)-3,6,7,8-tetramethoxy-4H-chromen-4-one
SMILES: O1C=2C(=C(O)C(OC)=C(OC)C2OC)C(=O)C(OC)=C1C3=CC=C(O)C=C3
Compound: 2-(2,5-dihydroxy-4-methoxyphenyl)propanoic acid
SMILES: OC=1C(C(C)C(O)=O)=CC(O)=C(OC)C1
Compound: 2-(3-hydroxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
SMILES: O1C(C(O)C(O)C(O)C1CO)C2=C(O)C=3CC(O)C(OC3C=C2O)C4=CC(O)=CC=C4
Compound: 6-({2-[2,5-dihydroxy-4-(methoxymethyl)phenyl]-3,5-dihydroxy-3,4-dihydro-2H-1-benzopyran-7-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(OC=2C=C3OC(C(O)CC3=C(O)C2)C4=C(O)C=C(C(O)=C4)COC)C(O)C(O)C(O)C1C(O)=O
Compound: 3,4,5-trihydroxy-6-{3-hydroxy-5-[2-(3-hydroxyphenyl)ethyl]phenoxy}oxane-2-carboxylic acid
SMILES: O1C(OC2=CC(CCC3=CC(O)=CC=C3)=CC(O)=C2)C(O)C(O)C(O)C1C(O)=O
Compound: 6-(4-{6-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-{2,6-dihydroxy-4-[(E)-2-(2,4,5-trihydroxyphenyl)ethenyl]phenyl}-3-methylcyclohex-3-en-1-yl}-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O=C(C1C(CC(=CC1C2=C(O)C=C(C=C2O)/C=C/C=3C(O)=CC(O)=C(O)C3)C)C4=C(O)C=C(OC5OC(C(O)C(O)C5O)C(O)=O)C=C4)C6=C(O)C(=C(O)C=C6)CC=C(C)C
Compound: Indole-3-acetyl-L-glutamic acid
SMILES: O=C(N[C@@H](CCC(O)=O)C(O)=O)CC=1C=2C(NC1)=CC=CC2
Compound: (2Z)-3-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)-2-hydroxyprop-2-enal
SMILES: O1C2=C(OC1)C=C(C(OC)=C2OC)/C=C(\O)/C=O
Compound: 4-hydroxy-4-(3-methoxyphenyl)butan-2-one
SMILES: OC(C1=CC(OC)=CC=C1)CC(=O)C
Compound: 2-hydroxy-3-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxypropanoic acid
SMILES: O(CC(O)C(O)=O)C(=O)\C=C\C1=CC(O)=C(OC)C=C1
Compound: 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(1-{4-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2,6-dihydroxyphenyl}-3-hydroxy-3-methylbutan-2-yl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid
SMILES: S(C(C(O)(C)C)CC1=C(O)C=C(C=C1O)/C=C/C2=C(O)C=C(O)C=C2)CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O
Compound: 3,4,5-trihydroxy-6-({2-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]propanoyl}oxy)oxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1OC(=O)C(O)CC2=CC(CC=C(C)C)=C(O)C=C2)C(O)=O
Compound: 4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)pentanoic acid
SMILES: OC(CC1=CC(OC)=C(O)C=C1)CCC(O)=O
Compound: 6-[3-(3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(OC2C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC5OC(C(O)C(O)C5O)C(O)=O)=CC=C4)C(O)C(O)C1CO
Compound: 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[1,3-dihydroxy-1-(2-hydroxyphenyl)propan-2-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid
SMILES: S(C(C(O)C=1C(O)=CC=CC1)CO)CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O
Compound: Gravacridonetriol glucoside
SMILES: O1C(C(O)(COC2OC(C(O)C(O)C2O)CO)CO)CC3=C1C=C(O)C4=C3N(C=5C(C4=O)=CC=CC5)C
Compound: 6b-Hydroxymethandienone
SMILES: O[C@@]1([C@@]2([C@]([C@]3([C@](CC2)([C@@]4(C([C@H](O)C3)=CC(=O)C=C4)C)[H])[H])(CC1)[H])C)C
Compound: 6-[(2-{3-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-4-ethylphenyl}-3,5-dihydroxy-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(OC=2C=C(C3OC=4C(CC3O)=C(O)C=C(OC5OC(C(O)C(O)C5O)C(O)=O)C4)C=CC2CC)C(O)C(O)C(O)C1C(O)=O
Compound: 2-(3-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-1-benzopyran-3,5,6,7-tetrol
SMILES: O1C(C(O)C(O)C(O)C1CO)C2=C3OC(C(O)CC3=C(O)C(O)=C2O)C4=CC(O)=CC=C4
Compound: 6-[(3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-5-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(OC2C(OC3=C(C2=O)C(OC4OC(C(O)C(O)C4O)C(O)=O)=CC(O)=C3)C5=CC(O)=C(O)C=C5)C(O)C(O)C1CO
Compound: 3,4,5-trihydroxy-6-({6-[(E)-2-methoxyethenyl]-7-methyl-2-oxo-2H-chromen-3-yl}oxy)oxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1OC2=CC3=C(OC2=O)C=C(C(=C3)/C=C/OC)C)C(O)=O
Compound: 6-(4-{6-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-{4-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2,6-dihydroxyphenyl}-3-methylcyclohex-3-en-1-yl}-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O=C(C1C(CC(=CC1C2=C(O)C=C(C=C2O)/C=C/C3=C(O)C=C(O)C=C3)C)C4=C(O)C=C(OC5OC(C(O)C(O)C5O)C(O)=O)C=C4)C6=C(O)C(=C(O)C=C6)CC=C(C)C
Compound: 6-{4-[2,3-dioxo-3-(2,4,6-trihydroxy-3-methoxyphenyl)propyl]-2-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1OC2=C(OC)C=C(C=C2)CC(=O)C(=O)C3=C(O)C(OC)=C(O)C=C3O)C(O)=O
Compound: (3,4,5-trihydroxyoxan-2-yl) 3,4-dihydroxybenzoate
SMILES: O1C(OC(=O)C2=CC(O)=C(O)C=C2)C(O)C(O)C(O)C1
Compound: 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(1,3-dihydroxy-1-phenylpropan-2-yl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid
SMILES: S(C(C(O)C1=CC=CC=C1)CO)CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O
Compound: 3,4,5-trihydroxy-6-{[2-(7-oxo-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-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)=C2OC4OC(C(O)C(O)C4O)CO)(C)C)C5OC(C(O)C(O)C5O)C(O)=O
Compound: 3-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid
SMILES: O1C(C(O)C(O)C(O)C1OC=2C(CCC(O)=O)=CC=CC2)CO
Compound: 6-(2-formyl-3,5-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1OC=2C(=C(O)C=C(O)C2)C=O)C(O)=O
Compound: 2-oxo-3-(3,4,5-trihydroxyphenyl)propanoic acid
SMILES: OC1=CC(CC(=O)C(O)=O)=CC(O)=C1O
Compound: 6-{[5,7-dihydroxy-2-(3-hydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=5CC(O)C(OC5C=C4)(C)C)C(O)C(O)C(O)C1C(O)=O
Compound: 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(1-hydroxy-2-methyl-3-oxo-1-phenylpropan-2-yl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid
SMILES: S(C(C(O)C1=CC=CC=C1)(C)C=O)CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O
Compound: 6-(3-ethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1OC=2C=C(CC)C=CC2)C(O)=O
Compound: [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3,4,5-trihydroxybenzoate
SMILES: O1C(C(O)C(O)C(O)C1OC(=O)C2=CC(O)=C(O)C(O)=C2)CO
Compound: 6-[2-carboxy-2-(hydroxymethyl)-2-methylethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(OCC(CO)(C)C(O)=O)C(O)C(O)C(O)C1C(O)=O
Compound: 3-[2-(hydroxymethyl)-5-methoxy-2-methyl-2H-chromen-6-yl]-1-(4-hydroxyphenyl)propan-1-one
SMILES: O1C(C=CC2=C1C=CC(=C2OC)CCC(=O)C3=CC=C(O)C=C3)(CO)C
Compound: 3'-Azido-3'-deoxy-5'-O-beta-D-glucopyranuronosylthymidine
SMILES: O1[C@@H](C(N=[N+]=[N-])CC1N2C=C(C(=O)NC2=O)C)COC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O
Compound: Spinacetin 3-(2''-feruloylgentiobioside)
SMILES: O1C(OCC2OC(OC3=C(OC4=C(C3=O)C(O)=C(OC)C(O)=C4)C5=CC(OC)=C(O)C=C5)C(O)C(O)C2O)C(OC(=O)/C=C/C6=CC(OC)=C(O)C=C6)C(O)C(O)C1CO
Compound: 3-(4-hydroxyphenyl)-1-{2,4,6-trihydroxy-3-[(2Z)-4-hydroxy-3-(4-methylpent-3-en-1-yl)but-2-en-1-yl]phenyl}propan-1-one
SMILES: OC1=C(C\C=C(\CCC=C(C)C)/CO)C(O)=CC(O)=C1C(=O)CCC2=CC=C(O)C=C2
Compound: 8-[3-oxo-2-[(E)-pent-2-enyl]cyclopenten-1-yl]octanoic acid
SMILES: O=C1C(=C(CCCCCCCC(O)=O)CC1)C/C=C/CC
Compound: beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp
SMILES: [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO
Compound: alpha-Neup5Ac-(2->6)-beta-D-GlcpNAc-(1->3)-beta-D-Glcp
SMILES: [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO
Compound: beta-carboline-1-propionic acid
SMILES: OC(=O)CCC1=NC=CC2=C1NC=3C2=CC=CC3
Compound: beta-amyrin acetate
SMILES: O([C@@H]1C([C@]2([C@@]([C@@]3([C@]([C@]4(C([C@]5([C@@](CC4)(CCC(C5)(C)C)C)[H])=CC3)C)(CC2)C)[H])(CC1)C)[H])(C)C)C(=O)C
Compound: (2e,6e,10e)-13-[(2r)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-2,6,10-trienoic acid
SMILES: O1[C@@](CCC2=C1C(=CC(O)=C2)C)(CC/C=C(/CC/C=C(/CC/C=C(\C)/C(O)=O)\C)\C)C
Compound: (2r)-8-ethyl-7-hydroxy-5-methoxy-2-methyl-2,3-dihydrochromen-4-one
SMILES: O1[C@@H](CC(=O)C=2C1=C(CC)C(O)=CC2OC)C
Compound: (-)-neplanocin a
SMILES: OC1C(N2C3=NC=NC(N)=C3N=C2)C=C(C1O)CO
Compound: (4e,8e)-10-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1h-2-benzofuran-5-yl)-4,8-dimethyldeca-4,8-dienoic acid
SMILES: O1CC=2C(=C(O)C(=C(OC)C2C)C\C=C(\CC/C=C(/CCC(O)=O)\C)/C)C1=O
Compound: (+/-)-n-ethyl-1-phenyl-2-butylamine
SMILES: N(C(CC1=CC=CC=C1)CC)CC
Compound: (r)-butaprost (free acid)
SMILES: O[C@@H](C1(CCC1)CCC)C/C=C/[C@@H]2[C@@H](CCCCCCC(O)=O)C(=O)C[C@H]2O
Compound: (2r,3r,4s,5s,6r)-2-[1,7-bis(4-hydroxyphenyl)heptan-3-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: O1[C@@H](OC(CCCCC2=CC=C(O)C=C2)CCC3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
Compound: [(2r,3s,4s,5r,6r)-3,4-dihydroxy-6-[(2s,3s,4s,5r)-3-hydroxy-2,5-bis(hydroxymethyl)-4-[(e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxolan-2-yl]oxy-5-[(e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]methyl (e)-3-(4-hydroxyphenyl)prop-2-enoate
SMILES: O1[C@@](O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2OC(=O)/C=C/C3=CC=C(O)C=C3)COC(=O)/C=C/C4=CC=C(O)C=C4)([C@@H](O)[C@H](OC(=O)/C=C/C5=CC=C(O)C=C5)[C@H]1CO)CO
Compound: (9z,12z,15z-octadecatrienoyl) coenzyme a
SMILES: S(C(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)CCNC(=O)CCNC(=O)[C@H](O)C(COP(OP(OC[C@H]1O[C@@H](N2C3=NC=NC(N)=C3N=C2)[C@@H](O)C1OP(O)(O)=O)(O)=O)(O)=O)(C)C
Compound: 1-[2-(1,3-benzodioxol-5-yl)-3-methyl-1-benzofuran-5-yl]propane-1,2-diol
SMILES: O1C2=C(C(=C1C3=CC=4OCOC4C=C3)C)C=C(C(O)C(O)C)C=C2
Compound: N-methyl-1,2,3,4-tetrahydroquinoline
SMILES: CN1CCCc2ccccc12
Compound: (r)-alpha,alpha-diphenyl-2-pyrrolidinemethanol
SMILES: OC([C@@]1(NCCC1)[H])(C2=CC=CC=C2)C3=CC=CC=C3
Compound: 1-palmitoyl-2-linoleoyl-sn-glycero-3-phospho-(1'-rac-glycerol)
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCCC)(OCC(O)CO)(O)=O
Compound: (s)-5-(4-hydroxyphenyl)-5-ethylhydantoin
SMILES: O=C1NC(=O)N[C@@]1(CC)C2=CC=C(O)C=C2
Compound: 1-palmitoyl-3-oleoyl-sn-glycero-2-phosphoethanolamine
SMILES: P(OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC)(OCC[NH3+])([O-])=O
Compound: 1-beta-d-arabinofuranosyluracil 5'-monophosphate
SMILES: P(OC[C@H]1O[C@@H](N2C(=O)NC(=O)C=C2)[C@@H](O)[C@@H]1O)(O)(O)=O
Compound: 10,12-tricosadiynoic acid
SMILES: OC(=O)CCCCCCCCC#CC#CCCCCCCCCCC
Compound: 1-(1',3'-benzodioxol-5'-yl)-2-butanamine
SMILES: O1C=2C=C(CC(N)CC)C=CC2OC1
Compound: 1alpha-methyl-5alpha-androstan-3alpha-ol-17-one glucuronide
SMILES: C[C@H]1C[C@H](C[C@H]2[C@]1([C@H]3CC[C@]4([C@H]([C@@H]3CC2)CCC4=O)C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O
Compound: 1-(4-piperidinyl)-1,3-dihydro-2h-indol-2-one
SMILES: O=C1N(C2CCNCC2)C=3C(C1)=CC=CC3
Compound: 15-cyclohexylpentanorprostaglandin f2alpha
SMILES: OC1C(C(C(O)C1)C=CC(O)C2CCCCC2)CC=CCCCC(O)=O
Compound: 1-(cyclopentylcarbonyl)-4-piperidinamine
SMILES: O=C(N1CCC(N)CC1)C2CCCC2
Compound: 15-ketoiloprost
SMILES: O[C@H]1[C@@H]([C@@]2([C@](C1)(C\C(\C2)=C/CCCC(O)=O)[H])[H])/C=C/C(=O)C(CC#CC)C
Compound: 1-amino-2-ethoxybenzene
SMILES: O(C=1C(N)=CC=CC1)CC
Compound: 15-ketolatanoprost (free acid)
SMILES: O[C@H]1[C@@H]([C@H]([C@@H](O)C1)C/C=C\CCCC(O)=O)CCC(=O)CCC2=CC=CC=C2
Compound: 1-o-hexadecyl-2-o-acetyl-sn-glyceryl-3-phosphoryl(n,n,n-trimethyl)hexanolamine
SMILES: P(OCCCCCC[N+](C)(C)C)(OC[C@H](OC(=O)C)COCCCCCCCCCCCCCCCC)([O-])=O
Compound: 1h-indole-1-pentanoic acid, 3-[2-(2-chlorophenyl)acetyl]-
SMILES: ClC=1C(CC(=O)C=2C=3C(N(CCCCC(O)=O)C2)=CC=CC3)=CC=CC1
Compound: 1-palmitoyl-2-lauroyl-sn-glycero-3-phosphorylcholine
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)(O)=O
Compound: 2-(2,6-dihydroxy-4-methoxycarbonylbenzoyl)-3-hydroxybenzoic acid
SMILES: OC1=C(C(=O)C2=C(C=CC=C2O)C(O)=O)C(O)=CC(=C1)C(OC)=O
Compound: 1-palmitoyl-2-oleoyl-3-linoleoyl-rac-glycerol
SMILES: O(C(=O)CCCCCCCCCCCCCCC)CC(OC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC
Compound: 2-(6-amino-8-sulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILES: S=C1N(C2OC(C(O)C2O)CO)C3=NC=NC(N)=C3N1
Compound: 1-piperazinecarboxamide, 4-(3-chloro-2-pyridinyl)-n-[4-(1,1-dimethylethyl)phenyl]-
SMILES: ClC1=C(N2CCN(CC2)C(=O)NC3=CC=C(C(C)(C)C)C=C3)N=CC=C1
Compound: 2-aminobenzenecarbohydroxamic acid
SMILES: O=C(NO)C=1C(N)=CC=CC1
Compound: 1-trifluoromethoxyphenyl-3-(1-propionylpiperidin-4-yl)urea
SMILES: FC(F)(F)OC1(NC(=O)NC2CCN(CC2)C(=O)CC)CC=CC=C1
Compound: 2-benzothiazolsulfonic acid
SMILES: S(O)(=O)(=O)C=1SC=2C(N1)=CC=CC2
Compound: 2-despiperidyl-2-(5-carboxypentylamine)repaglinide
SMILES: O=C(NC(CC(C)C)C=1C(NCCCCC(O)=O)=CC=CC1)CC2=CC(OCC)=C(C=C2)C(O)=O
Compound: 1,2-dimethylimidazole
SMILES: N1(C(=NC=C1)C)C
Compound: 2-mercapto-1,3-benzoxazole
SMILES: S=C1OC=2C(N1)=CC=CC2
Compound: RepSox
SMILES: CC1=NC(=CC=C1)C1=NNC=C1C1=NC2=C(C=C1)N=CC=C2
Compound: 2,5-dimethoxy-5'-fluoro-2'-hydroxychalcone
SMILES: FC1=CC(C(=O)\C=C\C2=C(OC)C=CC(OC)=C2)=C(O)C=C1
Compound: 11,12-methylenedioxykopsinaline
SMILES: O[C@@]1([C@@]23NC4=C([C@]25[C@]6(N(CC5)CCC[C@]6(C1)CC3)[H])C=CC=7OCOC47)C(OC)=O
Compound: 1h-indole-3-ethanamine, 5-methoxy-n,n-di-2-propen-1-yl-
SMILES: O(C1=CC=2C(CCN(CC=C)CC=C)=CNC2C=C1)C
Compound: 2''-galloylhyperin
SMILES: O1[C@@H]([C@H](O)[C@H](O)[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H]1OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC(O)=C(O)C=C5)CO
Compound: SU11274
SMILES: CN(C1=CC(Cl)=CC=C1)S(=O)(=O)C1=CC2=C(NC(=O)\C2=C/C2=C(C)C(C(=O)N3CCN(C)CC3)=C(C)N2)C=C1
Compound: 3-(3-(1,2-dihydroxy-1,2-dihexanoyl)thiopropane)inositol-4,5-diphosphate
SMILES: S(P(OC1C(O)C(OP(O)(O)=O)C(OP(O)(O)=O)C(O)C1O)(O)=O)CC(OC(=O)CCCCC)COC(=O)CCCCC
Compound: 2-(1',2',3',4'-tetrahydroxybutyl)quinoxaline
SMILES: OC(C(O)C1=NC=2C(N=C1)=CC=CC2)C(O)CO
Compound: 3-(5-phenylthiophen-2-yl)prop-2-ynyl acetate
SMILES: S1C(C2=CC=CC=C2)=CC=C1C#CCOC(=O)C
Compound: 2-(4-amino-1-piperidinyl)cyclopentanol
SMILES: OC1C(N2CCC(N)CC2)CCC1
Compound: 3-(n-morpholino)-2-hydroxypropanesulfonic acid
SMILES: S(O)(=O)(=O)CC(O)CN1CCOCC1
Compound: 2-(9h-xanthen-9-yl)-malonic acid
SMILES: O1C=2C(C(C(C(O)=O)C(O)=O)C=3C1=CC=CC3)=CC=CC2
Compound: 3-[(7s,8s)-5-hydroxy-2,2,7,8-tetramethyl-6-oxo-7,8-dihydropyrano[3,2-g]chromen-10-yl]-3-phenylpropanoic acid
SMILES: O1C=2C(C(CC(O)=O)C3=CC=CC=C3)=C4OC(C=CC4=C(O)C2C(=O)[C@H]([C@@H]1C)C)(C)C
Compound: 2-(n-ethyl-n-m-toluidino)ethanol
SMILES: OCCN(C=1C=C(C=CC1)C)CC
Compound: 3-[(cholamidopropyl)dimethylammonio]-1-propanesulfonate
SMILES: S(O)(=O)(=O)CCC[N+](CCCNC(=O)CC[C@H]([C@@]1([C@@]2([C@]([C@]3([C@@]([C@@]4([C@](C[C@H]3O)(C[C@H](O)CC4)[H])C)(C[C@@H]2O)[H])[H])(CC1)[H])C)[H])C)(C)C
Compound: 2-arahpda [dmed-fahfa]
SMILES: O(C(CCCCCCCCCCCCC)C(O)=O)C(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
Compound: 3-furancarboxylic acid, tetrahydro-4-methylene-5-oxo-2-propyl-, (2r,3s)-rel-
SMILES: O1[C@@H]([C@H](C(C1=O)=C)C(O)=O)CCC
Compound: 2-butylaniline
SMILES: NC=1C(CCCC)=CC=CC1
Compound: 3-hydroxy-7-methoxyflavone
SMILES: O1C2=C(C(=O)C(O)=C1C3=CC=CC=C3)C=CC(OC)=C2
Compound: 2-dhahpa [dmed-fahfa]
SMILES: O(C(CCCCCCCCCCCCCC)C(O)=O)C(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
Compound: 3-methyl-3,4-dihydro-1h-1,4-benzodiazepine-2,5-dione
SMILES: O=C1NC=2C(C(=O)NC1C)=CC=CC2
Compound: 2-dimethylamino-6-hydroxypurine
SMILES: O=C1NC(N(C)C)=NC=2N=CNC21
Compound: 2-eahpa [dmed-fahfa]
SMILES: O(C(CCCCCCCCCCCCCC)C(O)=O)C(=O)CCCCCCCCC/C=C\CCCCCCCC
Compound: 3,3',4'-trihydroxyflavone
SMILES: O1C(C2=CC(O)=C(O)C=C2)=C(O)C(=O)C=3C1=CC=CC3
Compound: 3,4-dihydroxy-5-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[[4-(2-hydroxypropan-2-yl)cyclohexene-1-carbonyl]oxymethyl]oxan-2-yl]oxybenzoic acid
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C(O)=C(O)C=C(C2)C(O)=O)COC(=O)C=3CCC(C(O)(C)C)CC3
Compound: 2-edahma [dmed-fahfa]
SMILES: O(C(CCCCCCCCCCCC)C(O)=O)C(=O)CCCCCCCCC/C=C\C/C=C\CCCCC
Compound: 3,4'-dimethoxy-2'-hydroxychalcone
SMILES: O(C1=CC(O)=C(C=C1)C(=O)\C=C\C2=CC(OC)=CC=C2)C
Compound: 2-mohsa [dmed-fahfa]
SMILES: O(C(CCCCCCCCCCCCCCCC)C(O)=O)C(=O)CCCCCCC/C=C\CCCC
Compound: 3',5'-dihydroxyflavone
SMILES: O1C(C2=CC(O)=CC(O)=C2)=CC(=O)C=3C1=CC=CC3
Compound: 2,4,6-tri-tert-butylaniline
SMILES: NC1=C(C(C)(C)C)C=C(C(C)(C)C)C=C1C(C)(C)C
Compound: 4,2'-dihydroxy-3,4',6'-trimethoxychalcone
SMILES: O(C=1C(=C(O)C=C(OC)C1)C(=O)/C=C/C2=CC(OC)=C(O)C=C2)C
Compound: 2,4,6-triallyloxy-1,3,5-triazine
SMILES: O(C1=NC(OCC=C)=NC(OCC=C)=N1)CC=C
Compound: 5-nitroso-8-quinolinol
SMILES: OC1=C2N=CC=CC2=C(N=O)C=C1
Compound: 2'-methoxyflavone
SMILES: O1C(C=2C(OC)=CC=CC2)=CC(=O)C=3C1=CC=CC3
Compound: 5-phospho-d-ribose 1-diphosphate
SMILES: P(OC1OC(C(O)C1O)COP(O)(O)=O)(OP(O)(O)=O)(O)=O
Compound: 2',6'-dimethoxychalcone
SMILES: O(C1=C(C(OC)=CC=C1)C(=O)/C=C/C2=CC=CC=C2)C
Compound: 5a,6-anhydrotetracycline
SMILES: O[C@]12[C@]([C@H](N(C)C)C(=O)C(=C1O)C(=O)N)(CC3=C(C2=O)C(O)=C4C(=C3C)C=CC=C4O)[H]
Compound: 3-(1h-indol-3-ylmethyl)-6,18-dimethyl-12-(1-phenylethyl)-9,15-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone
SMILES: O=C1NC(C(C)C)C(=O)NC(C(=O)NC(CC=2C=3C(NC2)=CC=CC3)C(=O)NCCCC(=O)NC(C(=O)NC(C(C)C)C(=O)NC1C(C4=CC=CC=C4)C)C)C
Compound: 6,8-dihydroxy-2,2,4,4-tetramethyl-7-(3-methylbutanoyl)-9-(2-methylpropyl)-9h-xanthene-1,3-dione
SMILES: O1C=2C(C(=O)C(C(=O)C2C(CC(C)C)C3=C1C=C(O)C(=C3O)C(=O)CC(C)C)(C)C)(C)C
Compound: 3-(2,4-dihydroxyphenyl)-7-hydroxy-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
SMILES: O1CC(C(=O)C2=C1C(=C(O)C(=C2)CC=C(C)C)CC=C(C)C)C3=C(O)C=C(O)C=C3
Compound: 7-ethylcamptothecin
SMILES: O1CC2=C([C@@](O)(CC)C1=O)C=C3N(CC=4C3=NC=5C(C4CC)=CC=CC5)C2=O
Compound: 3-alahpda [dmed-fahfa]
SMILES: O(C(CCCCCCCCCCCC)CC(O)=O)C(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
Compound: 8-hydroxyquinoline-2-carboxamide
SMILES: OC=1C=2N=C(C=CC2C=CC1)C(=O)N
Compound: 3-cyclohexyl-1,1-dimethylurea
SMILES: O=C(NC1CCCCC1)N(C)C
Compound: 8,11-tridecadienoic acid, 13-(3-pentyl-2-oxiranyl)-, (8z,11z)-
SMILES: O1C(C1C/C=C\C/C=C\CCCCCCC(O)=O)CCCCC
Compound: 3-fluorophenmetrazine
SMILES: FC=1C=C(C2OCCNC2C)C=CC1
Compound: Asp-Ile
SMILES: OC(=O)C(NC(=O)C(N)CC(O)=O)C(CC)C
Compound: 3-nitrobenzyl alcohol
SMILES: OCC1=CC([N+]([O-])=O)=CC=C1
Compound: Benzenesulfonamide
SMILES: S(=O)(=O)(N)C1=CC=CC=C1
Compound: 3-oxo-1,8-octanedicarboxylic acid
SMILES: O=C(CCCCCC(O)=O)CCC(O)=O
Compound: Benzoic acid, 2-[[(2z)-3-(3,4-dimethoxyphenyl)-1-oxo-2-propen-1-yl]amino]-3-hydroxy-
SMILES: O(C=1C=C(C=CC1OC)/C=C\C(=O)NC2=C(C=CC=C2O)C(O)=O)C
Compound: 3-trans-hydroxynorcotinine
SMILES: OC1CC(NC1=O)C=2C=CC=NC2
Compound: Benzoic acid, 3-[(e)-[(3ar,4s,5s,6ar)-4-[(1e,3r)-3-cyclohexyl-3-hydroxy-1-propen-1-yl]hexahydro-5-hydroxy-2(1h)-pentalenylidene]methyl]-, rel-
SMILES: O[C@@H]1[C@H]([C@]2([C@@](C1)(C\C(\C2)=C/C3=CC(=CC=C3)C(O)=O)[H])[H])/C=C/[C@H](O)C4CCCCC4
Compound: 3beta,5beta-tetrahydrocortisone
SMILES: OC1(C2(C(C3C(C4(C(CC3)CC(O)CC4)C)C(=O)C2)CC1)C)C(=O)CO
Compound: Benzoic acid, 4-[(1s)-1-[[5-chloro-2-(4-fluorophenoxy)benzoyl]amino]ethyl]-
SMILES: ClC1=CC(C(=O)N[C@H](C2=CC=C(C=C2)C(O)=O)C)=C(OC3=CC=C(F)C=C3)C=C1
Compound: 4-[(3-acetyl-2,6-dihydroxy-5-methylphenyl)methyl]-3-hydroxy-2-methyl-2h-furan-5-one
SMILES: O1C(C(O)=C(CC2=C(O)C(=CC(=C2O)C(=O)C)C)C1=O)C
Compound: 4-acetoxy-n,n-diisopropyltryptamine
SMILES: O(C=1C=2C(CCN(C(C)C)C(C)C)=CNC2C=CC1)C(=O)C
Compound: C14-sas (tentative)
SMILES: S(O)(=O)(=O)C(CCCCCCC)CCCCCC
Compound: Cis-4,10,13,16-docosatetraenoic acid
SMILES: OC(=O)CC/C=C\CCCC/C=C/C/C=C/C\C=C\CCCCC
Compound: 4-amino-n-(tert-butyl)benzamide
SMILES: O=C(NC(C)(C)C)C1=CC=C(N)C=C1
Compound: 4-dimethylamino-2',4',6'-trimethoxychalcone
SMILES: O(C1=C(C(OC)=CC(OC)=C1)C(=O)\C=C\C2=CC=C(N(C)C)C=C2)C
Compound: D-myo-inositol-1,2,3,5,6-pentaphosphate
SMILES: P(OC1[C@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)C(O)[C@H](OP(O)(O)=O)[C@H]1OP(O)(O)=O)(O)(O)=O
Compound: 4-methyl-2',4',6'-trimethoxychalcone
SMILES: O(C1=C(C(OC)=CC(OC)=C1)C(=O)/C=C/C2=CC=C(C=C2)C)C
Compound: D-myo-inositol-1,4-diphosphate
SMILES: P(OC1[C@@H](O)[C@@H](O)C(OP(O)(O)=O)[C@H](O)[C@H]1O)(O)(O)=O
Compound: 4,5-dihydroxy-3-propylcyclopent-2-en-1-one
SMILES: OC1C(CCC)=CC(=O)C1O
Compound: D-myo-inositol-1,4,6-triphosphate
SMILES: P(O[C@H]1[C@H](OP(O)(O)=O)[C@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@@H]1O)(O)(O)=O
Compound: 4,5-epoxy-7z,10z,13z,16z,19z-docosapentaenoic acid, methyl ester
SMILES: O1C(C1C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)CCC(OC)=O
Compound: Demethylwedelolactone
SMILES: O1C2=C(C=3C1=CC(O)=C(O)C3)C(OC=4C2=C(O)C=C(O)C4)=O
Compound: 4',6'-dimethoxy-4-dimethylamino-2'-hydroxychalcone
SMILES: O(C=1C(=C(O)C=C(OC)C1)C(=O)\C=C\C2=CC=C(N(C)C)C=C2)C
Compound: Dihydroketoprofen
SMILES: OC(=O)C(C1CC(=CC=C1)C(=O)C2=CC=CC=C2)C
Compound: 5-ethyl-1,3-dioxane-5-methanol
SMILES: O1CC(CC)(COC1)CO
Compound: Eplerenone hydroxy acid
SMILES: O1[C@@]23[C@]([C@]4([C@](C[C@@]12[H])([C@@](O)(CC4)CCC(O)=O)C)[H])([C@@H](CC=5[C@@]3(CCC(=O)C5)C)C(OC)=O)[H]
Compound: 5-Hydroxymethylcytidine
SMILES: O1[C@@H](N2C=C(C(=NC2=O)N)CO)[C@H](O)[C@H](O)[C@H]1CO
Compound: Fluxapyroxad (bas 700 f)-tp cscd465008
SMILES: FC(F)C=1NN=CC1C(O)=O
Compound: 5-pyrimidinecarboxamide, 2-[(2,4-dichlorophenyl)amino]-n-[(tetrahydro-2h-pyran-4-yl)methyl]-4-(trifluoromethyl)-
SMILES: ClC1=C(NC=2N=C(C(C(=O)NCC3CCOCC3)=CN2)C(F)(F)F)C=CC(Cl)=C1
Compound: Guanosine 5'-tetraphosphate
SMILES: P(OC[C@H]1O[C@@H](N2C=3N=C(NC(=O)C3N=C2)N)[C@H](O)[C@@H]1O)(OP(OP(OP(O)(O)=O)(O)=O)(O)=O)(O)=O
Compound: 5'-hydroxymethyl-5'-desmethylmeloxicam
SMILES: S1(=O)(=O)N(C(=C(O)C=2C1=CC=CC2)C(=O)NC=3SC(=CN3)CO)C
Compound: Haploside d
SMILES: O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=C(O)C=3OC(=C(O)C(=O)C3C(O)=C2)C4=CC(OC)=C(O)C=C4)COC(=O)C)[C@@H]5OC([C@H](O)[C@H](O)C5O)C
Compound: 6-methyl-3-(4-methoxyphenyl)-4-phenylcoumarin
SMILES: O1C2=C(C(=C(C3=CC=C(OC)C=C3)C1=O)C4=CC=CC=C4)C=C(C=C2)C
Compound: Herbacetin-3,8-diglucopyranoside
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=3OC(=C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)C(=O)C3C(O)=CC2O)C5=CC=C(O)C=C5)CO
Compound: Hymeglusin
SMILES: O1[C@@H]([C@H](C1=O)CO)CCCC[C@H](C/C(/C)=C/C(/C)=C/C(O)=O)C
Compound: 6h-dibenzo[b,d]pyran, 3-(1,1-dimethylheptyl)-6a,7,10,10a-tetrahydro-1-methoxy-6,6,9-trimethyl-, (6ar,10ar)-
SMILES: O1C([C@]2([C@@](CC(=CC2)C)(C3=C1C=C(C(CCCCCC)(C)C)C=C3OC)[H])[H])(C)C
Compound: 6h-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-6-acetamide, 4-(4-chlorophenyl)-n-(4-hydroxyphenyl)-2,3,9-trimethyl-, (6s)-
SMILES: ClC1=CC=C(C2=N[C@H](C=3N(C=4SC(=C(C42)C)C)C(=NN3)C)CC(=O)NC5=CC=C(O)C=C5)C=C1
Compound: Kendomycin
SMILES: O1[C@]2([C@@H]([C@H](O)[C@H]([C@@]1(C=3C4=C[C@](OC4=C(C(=O)C3O)C)(O)[C@H](C[C@@H](CC(=C[C@H](CC2)C)C)C)C)[H])C)C)[H]
Compound: 7-hydroxyprochlorperazine
SMILES: ClC1=CC=2N(CCCN3CCN(CC3)C)C4=C(SC2C=C1)C=C(O)C=C4
Compound: Medicagenic acid base -h2o + o-hexa
SMILES: O(C1C(C2C(C3C(C4(C(C5C(CC4)(CCC(C5)(C)C)C(O)=O)=CC3)C)(CC2)C)(CC1O)C)(C)C=O)C6OC(C(O)C(O)C6O)C(O)=O
Compound: N-[tris(hydroxymethyl)methyl]-3-aminopropanesulfonic acid
SMILES: S(O)(=O)(=O)CCCNC(CO)(CO)CO
Compound: 7-methoxy-2-methylquinolin-4-ol
SMILES: O(C1=CC=2NC(=CC(=O)C2C=C1)C)C
Compound: N-acetyl-d-norleucine
SMILES: OC(=O)[C@H](NC(=O)C)CCCC
Compound: 7,8-Dihydro-alpha-ionone
SMILES: O=C(CCC1C(CCC=C1C)(C)C)C
Compound: 8-methoxycoumarin-3-carboxylic acid
SMILES: O1C2=C(C=C(C1=O)C(O)=O)C=CC=C2OC
Compound: N-acetyl-o-fluoro-dl-phenylalanine
SMILES: FC=1C(CC(NC(=O)C)C(O)=O)=CC=CC1
Compound: 8-oxoerythraline
SMILES: O([C@@H]1C[C@@]23N(CCC=4C2=CC=5OCOC5C4)C(=O)C=C3C=C1)C
Compound: N-acetyl-s-geranylgeranyl-l-cysteine
SMILES: S(C\C=C(\CC\C=C(\CC\C=C(\CCC=C(C)C)/C)/C)/C)C[C@H](NC(=O)C)C(O)=O
Compound: Adenosine, cyclic 3',5'-[hydrogen [p(s)]-phosphorothioate]
SMILES: S=P1(O[C@@]2([C@](O[C@@H](N3C4=NC=NC(N)=C4N=C3)[C@@H]2O)(CO1)[H])[H])O
Compound: N-methylbenzylamine hydrochloride
SMILES: Cl.N(CC1=CC=CC=C1)C
Compound: Anhydroecgonine methyl ester
SMILES: O(C(=O)C=1[C@@]2(N([C@@](CC2)(CC1)[H])C)[H])C
Compound: N,n'-dicarbobenzyloxy-l-ornithine
SMILES: O(C(=O)N[C@H](CCCNC(OCC1=CC=CC=C1)=O)C(O)=O)CC2=CC=CC=C2
Compound: Arachidonoyl-n,n-dimethylamide
SMILES: O=C(N(C)C)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
Compound: Nalpha-(tert-butoxycarbonyl)-l-aspartic acid
SMILES: O(C(C)(C)C)C(=O)N[C@@H](CC(O)=O)C(O)=O
Compound: Benzeneethanamine, 2,5-dimethoxy-n-[(2-methoxyphenyl)methylene]-
SMILES: O(C1=C(CCNCC=2C(OC)=CC=CC2)C=C(OC)C=C1)C
Compound: Nomega-hydroxy-nor-l-arginine
SMILES: OC(=O)[C@@H](N)CC/N=C(/NO)\N
Compound: Benzyl 4-piperidinylcarbamate
SMILES: O(C(=O)NC1CCNCC1)CC2=CC=CC=C2
Compound: Nicosulfuron-tp ausn
SMILES: S(=O)(=O)(NC(=O)N=C(N)N)C=1N=CC=CC1C(=O)N(C)C
Compound: Bromoenol lactone
SMILES: Br\C=C/1\OC(=O)C(CC1)C=2C=3C(C=CC2)=CC=CC3
Compound: Nis(monooleoylglycero)phosphate (s,r isomer)
SMILES: P(OC[C@@H](O)COC(=O)CCCCCCC/C=C\CCCCCCCC)(OC[C@H](O)COC(=O)CCCCCCC/C=C\CCCCCCCC)(O)=O
Compound: Bulleyaconitine a
SMILES: O(C12C3C4N(CC5(C(C4(C6C1C(C(O)(C6)C(OC)C2)C(=O)C7=CC=C(OC)C=C7)C(OC)CC5)C3OC)COC)CC)C(=O)C
Compound: Pc(16:0e/13-hode)
SMILES: P(OCC[N+](C)(C)C)(OCC(OC(=O)CCCCCCC/C=C\C=C\C(O)CCCCC)COCCCCCCCCCCCCCCCC)([O-])=O
Compound: Butyl 2-ethylhexyl phthalate
SMILES: O(CC(CCCC)CC)C(=O)C=1C(C(OCCCC)=O)=CC=CC1
Compound: Pc(16:0e/5,6-eet)
SMILES: P(OCC(OC(=O)CCCC1OC1C/C=C\C/C=C\C/C=C\CCCCC)COCCCCCCCCCCCCCCCC)(OCC[N+](C)(C)C)([O-])=O
Compound: Butyl phthalyl butylglycolate
SMILES: O(CCCC)C(=O)C=1C(=CC=CC1)C(OCC(OCCCC)=O)=O
Compound: Pc(16:0e/8-hepe)
SMILES: P(OCC[N+](C)(C)C)(OCC(OC(=O)CCC/C=C\CC(O)/C=C/C=C\C/C=C\C/C=C\CC)COCCCCCCCCCCCCCCCC)([O-])=O
Compound: Carbamic acid, [(3,4-dichlorophenyl)methyl]-, (1s)-2,3-dihydro-1h-inden-1-yl ester
SMILES: ClC=1C=C(CNC(O[C@H]2CCC=3C2=CC=CC3)=O)C=CC1Cl
Compound: Caulophyllogenin
SMILES: O[C@@H]1C[C@]2([C@]3([C@@]([C@@]4([C@@](CC3)([C@@]([C@@H](O)CC4)(CO)C)[H])C)(CC=C2[C@]5([C@@]1(CCC(C5)(C)C)C(O)=O)[H])[H])C)C
Compound: Pc(16:1e/17-hdohe)
SMILES: P(OCC[N+](C)(C)C)(OCC(OC(=O)CC/C=C\C/C=C\C/C=C\C\C=C/C=C\C(O)C/C=C\CC)CO/C=C\CCCCCCCCCCCCCC)([O-])=O
Compound: Chrysomycin a
SMILES: O1[C@]([C@H](O)[C@](O)([C@@H](O)[C@H]1C)C)(C2=C3C(=C(O)C=C2)C(OC)=CC4=C3OC(=O)C5=C4C(OC)=CC(=C5)C=C)[H]
Compound: Pc(16:1e/18-hepe)
SMILES: P(OCC[N+](C)(C)C)(OCC(OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C=C\C(O)CC)CO/C=C\CCCCCCCCCCCCCC)([O-])=O
Compound: Pc(16:1e/9-hode)
SMILES: P(OCC[N+](C)(C)C)(OCC(OC(=O)CCCCCCCC(O)/C=C/C=C\CCCCC)CO/C=C\CCCCCCCCCCCCCC)([O-])=O
Compound: Cyclohexane-1,2,4,5-tetracarboxylic acid
SMILES: OC(=O)C1C(CC(C(C1)C(O)=O)C(O)=O)C(O)=O
Compound: Cyclohexylaminopropanesulfonic acid
SMILES: S(O)(=O)(=O)CCCNC1CCCCC1
Compound: Pc(17:1/12-hepe)
SMILES: P(OCC[N+](C)(C)C)(OCC(OC(=O)CCC/C=C\C/C=C\C=C\C(O)C/C=C\C/C=C\CC)COC(=O)CCCCCCC/C=C\CCCCCCC)([O-])=O
Compound: D-leucinamide, n-[(phenylmethoxy)carbonyl]-l-leucyl-n-[(1s)-1-formyl-3-methylbutyl]-
SMILES: O=C(N[C@@H](CC(C)C)C=O)[C@H](NC(=O)[C@@H](NC(OCC1=CC=CC=C1)=O)CC(C)C)CC(C)C
Compound: Pc(17:1/9-hode)
SMILES: P(OCC[N+](C)(C)C)(OCC(OC(=O)CCCCCCCC(O)/C=C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\CCCCCCC)([O-])=O
Compound: Decamethylcyclopentasiloxane
SMILES: [Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)(C)C
Compound: Pc(18:0e/20-hdohe)
SMILES: P(OCC[N+](C)(C)C)(OCC(OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C=C\C(O)CC)COCCCCCCCCCCCCCCCCCC)([O-])=O
Compound: Decoyinine
SMILES: O1[C@@](N2C3=NC=NC(N)=C3N=C2)([C@H](O)[C@H](O)C1=C)CO
Compound: Pc(18:0e/8-hete)
SMILES: P(OCC[N+](C)(C)C)(OCC(OC(=O)CCC/C=C\CC(O)/C=C\C=C/C/C=C\CCCCC)COCCCCCCCCCCCCCCCCCC)([O-])=O
Compound: Defluoroatorvastatin
SMILES: O[C@H](CCN1C(C(C)C)=C(C(=C1C2=CC=CC=C2)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4)C[C@@H](O)CC(O)=O
Compound: Pc(18:1e/8-hepe)
SMILES: P(OCC[N+](C)(C)C)(OCC(OC(=O)CCC/C=C\CC(O)/C=C/C=C\C/C=C\C/C=C\CC)CO/C=C\CCCCCCCCCCCCCCCC)([O-])=O
Compound: Pe(16:0/19,20-epdpe)
SMILES: P(OCC(OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC1OC1CC)COC(=O)CCCCCCCCCCCCCCC)(OCCN)(O)=O
Compound: Di(2,6-dimethyl-4-heptyl) phthalate
SMILES: O(C(CC(C)C)CC(C)C)C(=O)C=1C(C(OC(CC(C)C)CC(C)C)=O)=CC=CC1
Compound: 4-nitroanisole
SMILES: COc1ccc(cc1)[N+]([O-])=O
Compound: Pe(16:0e/10-hdohe)
SMILES: P(OCC(OC(=O)CC/C=C\C/C=C\CC(O)/C=C/C=C\C/C=C\C/C=C\CC)COCCCCCCCCCCCCCCCC)(OCCN)(O)=O
Compound: Diphenylphosphine oxide
SMILES: [P+](=O)(C1=CC=CC=C1)C2=CC=CC=C2
Compound: Pe(16:0e/12-hete)
SMILES: P(OCC(OC(=O)CCC/C=C\C/C=C\C=C\C(O)C/C=C\CCCCC)COCCCCCCCCCCCCCCCC)(OCCN)(O)=O
Compound: Dodecamethylcyclohexasiloxane
SMILES: [Si]1(O[Si](O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C
Compound: Pe(16:1e/14-hdohe)
SMILES: P(OCC(OC(=O)CC/C=C\C/C=C\C/C=C\C=C\C(O)C/C=C\C/C=C\CC)CO/C=C\CCCCCCCCCCCCCC)(OCCN)(O)=O
Compound: Dtyr-Val-Gly
SMILES: O=C(NCC(O)=O)[C@@H](NC(=O)[C@H](N)CC1=CC=C(O)C=C1)C(C)C
Compound: Pe(16:1e/15-hete)
SMILES: P(OCC(OC(=O)CCC/C=C\C/C=C\C/C=C\C=C\C(O)CCCCC)CO/C=C\CCCCCCCCCCCCCC)(OCCN)(O)=O
Compound: Euphodendroidin e
SMILES: O[C@@]12[C@]([C@@H](OC(=O)C)[C@H](C1)C)([C@@H](OC(=O)C(C)C)C([C@H](OC(=O)C3=CC=CC=C3)[C@@H](OC(=O)C)[C@@H](OC(=O)C)C(C=C[C@@H](C2=O)C)(C)C)=C)[H]
Compound: Pe(18:0/19,20-epdpe)
SMILES: P(OCC(OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC1OC1CC)COC(=O)CCCCCCCCCCCCCCCCC)(OCCN)(O)=O
Compound: Everninic acid
SMILES: O(C=1C=C(C(=C(O)C1)C(O)=O)C)C
Compound: Pe(18:1/14-hdohe)
SMILES: P(OCC(OC(=O)CC/C=C\C/C=C\C/C=C\C=C\C(O)C/C=C\C/C=C\CC)COC(=O)CCCCCCC/C=C\CCCCCCCC)(OCCN)(O)=O
Compound: Famotidine acid methyl ester
SMILES: S(CCC(OC)=O)CC=1N=C(SC1)N=C(N)N
Compound: Fenamiphos sulfone
SMILES: S(=O)(=O)(C1=C(C=C(OP(OCC)(=O)NC(C)C)C=C1)C)C
Compound: Pe(18:2e/7-hdohe)
SMILES: P(OCC(OC(=O)CC/C=C\CC(O)/C=C/C=C\C/C=C\C/C=C\C/C=C\CC)CO/C=C\C/C=C\CCCCCCCCCCCCC)(OCCN)(O)=O
Compound: Phenol, 5-(1,1-dimethylheptyl)-2-[(1r,3s)-3-hydroxycyclohexyl]-
SMILES: O[C@@H]1C[C@@](CCC1)(C2=C(O)C=C(C(CCCCCC)(C)C)C=C2)[H]
Compound: Flurenol methyl ester
SMILES: OC1(C=2C(C=3C1=CC=CC3)=CC=CC2)C(OC)=O
Compound: Phenol, 5-[(1z)-2-(3,5-dimethoxyphenyl)ethenyl]-2-methoxy-
SMILES: O(C1=CC(/C=C\C2=CC(O)=C(OC)C=C2)=CC(OC)=C1)C
Compound: Glycine, n-2-naphthalenyl-, 2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylene]hydrazide
SMILES: BrC1=C(O)C(=CC(Br)=C1O)\C=N\NC(=O)CNC2=CC=3C(C=C2)=CC=CC3
Compound: Phenylphosphonic acid
SMILES: P(O)(O)(=O)C1=CC=CC=C1
Compound: Hamamelitannin
SMILES: O1[C@H]([C@H](O)[C@](O)(C1O)COC(=O)C2=CC(O)=C(O)C(O)=C2)COC(=O)C3=CC(O)=C(O)C(O)=C3
Compound: Phosphatidylcholine lyso alkyl 16:0
SMILES: P(OCC[N+](C)(C)C)(OCC(OCCCCCCCCCCCCCCCC)CO)([O-])=O
Compound: L-myo-inositol-1,4,5-triphosphate
SMILES: P(O[C@@H]1[C@@H](OP(O)(O)=O)[C@H](O)[C@H](O)[C@H](OP(O)(O)=O)[C@H]1O)(O)(O)=O
Compound: Pi(18:0/8,9-eet)
SMILES: P(OC1C(O)C(O)C(O)C(O)C1O)(OCC(OC(=O)CCC/C=C\CC2OC2C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCCCCC)(O)=O
Compound: Lauric acid leelamide
SMILES: O=C(NC[C@]1(C2[C@](CCC1)(C3=C(CC2)C=C(C=C3)C(C)C)C)C)CCCCCCCCCCC
Compound: Pi(18:1/13-hode)
SMILES: P(OC1C(O)C(O)C(O)C(O)C1O)(OCC(OC(=O)CCCCCCC/C=C\C=C\C(O)CCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC)(O)=O
Compound: Lisinopril (8r,s)-diketopiperazine
SMILES: O=C1N([C@H](C(=O)N2[C@@]1(CCC2)[H])CCCCN)[C@@H](CCC3=CC=CC=C3)C(O)=O
Compound: Pyrenophorol
SMILES: O1[C@@H](CC[C@H](O)C=CC(O[C@@H](CC[C@H](O)C=CC1=O)C)=O)C
Compound: Methoxmetamine
SMILES: O=C1C(NC)(CCCC1)C2=CC(OC)=CC=C2
Compound: Pyroglu-trp
SMILES: O=C(NC(CC=1C=2C(NC1)=CC=CC2)C(O)=O)C3NC(=O)CC3
Compound: Methyl 2-benzoylbenzoate
SMILES: O=C(C=1C(=CC=CC1)C(OC)=O)C2=CC=CC=C2
Compound: Pyrrolidinium, 1-[(7r)-7-(acetyloxy)-4-hydroxy-4-oxido-3,5,9-trioxa-4-phosphapentacos-1-yl]-1-methyl-, inner salt
SMILES: P(OCC[N+]1(CCCC1)C)(OC[C@H](OC(=O)C)COCCCCCCCCCCCCCCCC)([O-])=O
Compound: Methyl 7-methoxycoumarin-4-acetate
SMILES: O1C2=C(C(CC(OC)=O)=CC1=O)C=CC(OC)=C2
Compound: Quercetin-3-o-vicianoside
SMILES: O1C(C(O)C(O)C(O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)COC5OCC(O)C(O)C5O
Compound: Methylphosphonothioic acid o-ethyl ester
SMILES: S=P(OCC)(O)C
Compound: S-(2,3,4-trihydroxybutyl)mercapturic acid
SMILES: S(CC(O)C(O)CO)C[C@H](NC(=O)C)C(O)=O
Compound: Microcystin la
SMILES: O([C@H]([C@H](\C=C(\C=C\[C@@H]1NC(=O)[C@@H](NC(=O)[C@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)C(N(C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C)=C)C)CC(C)C)C(O)=O)C)C)/C)C)CC2=CC=CC=C2)C
Compound: Sertraline carbamoyl glucuronide
SMILES: ClC=1C=C([C@@H]2CC[C@H](N(C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)=O)C)C=4C2=CC=CC4)C=CC1Cl
Compound: Myristamidopropyl betaine
SMILES: [O-]C(=O)C[N+](CCCNC(=O)CCCCCCCCCCCCC)(C)C
Compound: Soyasapogenol e base + o-hexa-hex-dhex
SMILES: O(C1C(C2C(C3C(C4(C(C5C(CC4)(C(=O)CC(C5)(C)C)C)=CC3)C)(CC2)C)(CC1)C)(CO)C)C6OC(C(O)C(O)C6OC7OC(C(O)C(O)C7OC8OC(C(O)C(O)C8O)C)CO)C(O)=O
Compound: N-(2,4-dinitrophenyl)-l-valine
SMILES: OC(=O)[C@@H](NC1=C([N+]([O-])=O)C=C([N+]([O-])=O)C=C1)C(C)C
Compound: Tapentadol-beta-d-glucuronide
SMILES: O1[C@@H](OC=2C=C([C@@H]([C@H](CN(C)C)C)CC)C=CC2)[C@H](O)[C@@H](O)[C@H](O)[C@H]1C(O)=O
Compound: N-(2,4-dinitrophenyl)glycine
SMILES: OC(=O)CNC1=C([N+]([O-])=O)C=C([N+]([O-])=O)C=C1
Compound: Xanthene-9-carboxylic acid
SMILES: O1C=2C(C(C=3C1=CC=CC3)C(O)=O)=CC=CC2
Compound: N-(4-ethoxyphenyl)-3-(3-(nitrophenyl)acrylamide
SMILES: O(C1=CC=C(NC(=O)\C=C\C2=CC([N+]([O-])=O)=CC=C2)C=C1)CC
Compound: N-(aminothioxomethyl)-5-oxo-1-propyl-2-pyrrolidineacetamide
SMILES: S=C(NC(=O)CC1N(C(=O)CC1)CCC)N
Compound: N-(methylsulfonyl)-13-(3-pentyloxiranyl)-5z,8z,11z-tridecatrienamide
SMILES: S(=O)(=O)(NC(=O)CCC/C=C\C/C=C\C/C=C\C[C@@H]1O[C@@H]1CCCCC)C
Compound: N-acetylamphetamine
SMILES: O=C(NC(CC1=CC=CC=C1)C)C
Compound: N-benzyl-l-isoleucine methyl ester
SMILES: O(C(=O)[C@@H](NCC1=CC=CC=C1)[C@H](CC)C)C
Compound: N-cyclohexyl-2-benzothiazol-amine
SMILES: S1C(NC2CCCCC2)=NC=3C1=CC=CC3
Compound: N-fluorenylacetamide
SMILES: O=C(NC=1C=2CC=3C(C2C=CC1)=CC=CC3)C
Compound: N,n-diethyl-4-piperidinamine
SMILES: N(C1CCNCC1)(CC)CC
Compound: N1,n1,n2-trimethyl-n2-(4-piperidinyl)-1,2-ethanediamine
SMILES: N(C1CCNCC1)(CCN(C)C)C
Compound: Ng-amino-l-arginine
SMILES: OC(=O)[C@@H](N)CCC/N=C(/NN)\N
Compound: oxy-Arachidonoyl Ethanolamide
SMILES: O(NC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)CCO
Compound: P-toluamide
SMILES: O=C(N)C1=CC=C(C=C1)C
Compound: Picroside ii
SMILES: O1C2(C1C(OC(=O)C3=CC(OC)=C(O)C=C3)C4C2C(OC=C4)OC5OC(C(O)C(O)C5O)CO)CO
Compound: Podocarpusflavone a
SMILES: O1C=2C(C=3C=C(C=4OC=5C(C(=O)C4)=C(O)C=C(O)C5)C=CC3O)=C(O)C=C(O)C2C(=O)C=C1C6=CC=C(OC)C=C6
Compound: Propanoic acid, 3-[[[2-[(aminoiminomethyl)amino]-4-thiazolyl]methyl]thio]-
SMILES: S(CC=1N=C(SC1)N=C(N)N)CCC(O)=O
Compound: Prostaglandin a1-biotin
SMILES: S1[C@H]([C@]2(NC(=O)N[C@]2(C1)[H])[H])CCCCC(=O)NCCCCCNC(=O)CCCCCC[C@@H]3[C@H](C=CC3=O)/C=C/[C@@H](O)CCCCC
Compound: Pyroglu-Cys
SMILES: SCC(NC(=O)C1NC(=O)CC1)C(O)=O
Compound: Pyroglu-phe
SMILES: O=C(NC(CC1=CC=CC=C1)C(O)=O)C2NC(=O)CC2
Compound: Pyroglu-tyr
SMILES: O=C(NC(CC1=CC=C(O)C=C1)C(O)=O)C2NC(=O)CC2
Compound: Pyroglu-val
SMILES: O=C(NC(C(C)C)C(O)=O)C1NC(=O)CC1
Compound: Rac-alpha-methyl kynurenine
SMILES: OC(=O)C(N)(CC(=O)C=1C(N)=CC=CC1)C
Compound: Rac-trans-4-cotininecarboxylic acid methyl ester
SMILES: O=C1N([C@H]([C@H](C1)C(OC)=O)C=2C=CC=NC2)C
Compound: S-1 methanandamide
SMILES: OC[C@@H](NC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)C
Compound: Sebacic acid monomethyl ester
SMILES: O(C(=O)CCCCCCCCC(O)=O)C
Compound: Spinosine
SMILES: O(C=1C=C2[C@]3(N(CCC2=CC1OC)CC=4C(C3)=CC(O)=C(O)C4)[H])C
Compound: Tetramethylthiourea
SMILES: S=C(N(C)C)N(C)C
Compound: Tri(3-chloropropyl) phosphate
SMILES: ClCCCOP(OCCCCl)(OCCCCl)=O
Compound: Turkesterone
SMILES: O[C@]12[C@@]([C@](CC1)([C@@](O)([C@H](O)CCC(O)(C)C)C)[H])(C[C@@H](O)[C@@]3([C@@]4([C@@](C[C@@H](O)[C@@H](O)C4)(C(=O)C=C23)[H])C)[H])C
Compound: L-Leu-L-Met-NH2
SMILES: CSCC[C@H](NC(=O)[C@@H](N)CC(C)C)C(N)=O
Compound: Gly-L-Leu-L-Met-NH2
SMILES: CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CN)C(N)=O
Compound: N-acetyl-L-seryl-L-aspartic acid
SMILES: CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(O)=O
Compound: Pteroyl-D-glutamic acid
SMILES: O=C1NC(=NC=2NCC(N(C21)C=O)CNC3=CC=C(C=C3)C(=O)N[C@H](CCC(O)=O)C(O)=O)N
Compound: L-Phe-Gly-L-Leu-L-Met-NH2
SMILES: CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](N)CC1=CC=CC=C1)C(N)=O
Compound: L-Phe-L-Phe-Gly-L-Leu-L-Met-NH2
SMILES: CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CC1=CC=CC=C1)C(N)=O
Compound: Ser-Asp-Lys-Pro
SMILES: NCCCC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](N)CO)C(=O)N1CCC[C@H]1C(O)=O
Compound: goralatide
SMILES: CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(O)=O
Compound: 4-formylbenzoic acid
SMILES: [H]C(=O)C1=CC=C(C=C1)C(O)=O
Compound: beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-Xylp-(1->2)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc
SMILES: CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O
Compound: zearalenone hapten ZEo
SMILES: C[C@H]1CCCC(CCC\C=C\C2=CC(O)=CC(O)=C2C(=O)O1)NOCCCCCC(O)=O
Compound: zearalenone hapten ZEp
SMILES: C[C@H]1CCCC(=O)CCC\C=C\C2=CC(OCCCCC(O)=O)=CC(O)=C2C(=O)O1
Compound: CMP-Leg
SMILES: P(OC1(OC(C(NC(=O)C)C(O)C1)C(NC(=O)C)C(O)C)C(O)=O)(OCC2OC(N3C=CC(=NC3=O)N)C(O)C2O)([O-])=O.[Na+]
Compound: Methylpipecolic acid
SMILES: OC(=O)C1N(CCCC1)C
Compound: beta-alanine, n-[2-[(3-hexylphenyl)amino]-2-oxoethyl]-
SMILES: CCCCCCC=1C=CC=C(C1)\N=C(\CNCCC(=O)O)/O
Compound: HM2BOA
SMILES: O1C2=C(NC(=O)C1O)C=CC(OC)=C2OC
Compound: Coumaroylcadaverine
SMILES: O=C(NCCCCCN)/C=C/C1=CC=C(O)C=C1
Compound: Feruloylcadaverine
SMILES: O=C(NCCCCCN)/C=C/C1=CC(OC)=C(O)C=C1
Compound: Sinapoylagmatine
SMILES: O(C1=CC(\C=C\C(=O)NCCCCN=C(N)N)=CC(OC)=C1O)C
Compound: 17beta-estradiol 17-sulfate
SMILES: [H][C@@]12CC[C@H](OS(O)(=O)=O)[C@@]1(C)CC[C@]1([H])C3=CC=C(O)C=C3CC[C@@]21[H]
Compound: benzpyrimoxan
SMILES: FC(F)(F)C1=CC=C(COC2=NC=NC=C2C2OCCCO2)C=C1
Compound: mannostatin A
SMILES: CS[C@@H]1[C@@H](N)[C@@H](O)[C@@H](O)[C@H]1O
Compound: mannostatin B
SMILES: [H][C@]1([C@@H](N)[C@@H](O)[C@@H](O)[C@H]1O)[S@@](C)=O
Compound: Lys-Gly(1+)
SMILES: [NH3+]CCCC[C@H]([NH3+])C(=O)NCC([O-])=O
Compound: Asp-Gly(1-)
SMILES: [NH3+][C@@H](CC([O-])=O)C(=O)NCC([O-])=O
Compound: Gly-Asp(1-)
SMILES: [NH3+]CC(=O)N[C@@H](CC([O-])=O)C([O-])=O
Compound: Phe-Phe zwitterion
SMILES: [NH3+][C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C([O-])=O
Compound: beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-[beta-D-Xylp-(1->2)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc
SMILES: CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O
Compound: Leu-Leu zwitterion
SMILES: CC(C)C[C@H]([NH3+])C(=O)N[C@@H](CC(C)C)C([O-])=O
Compound: 7-methyl-guanosine-5'-triphosphate-5'-guanosine
SMILES: C[N+]1=CN([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)N3C=NC4=C3N=C(N)NC4=O)[C@@H](O)[C@H]2O)C2=C1C(=O)NC(N)=N2
Compound: Tyr-Gly zwitterion
SMILES: [NH3+][C@@H](CC1=CC=C(O)C=C1)C(=O)NCC([O-])=O
Compound: Met-Phe-Met zwitterion
SMILES: CSCC[C@H]([NH3+])C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCSC)C([O-])=O
Compound: Ala-Leu-Ala zwitterion
SMILES: CC(C)C[C@H](NC(=O)[C@H](C)[NH3+])C(=O)N[C@@H](C)C([O-])=O
Compound: beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-Xylp-(1->2)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->6)]-beta-D-GlcpNAc
SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: dilevalol(1+)
SMILES: C[C@H](CCC1=CC=CC=C1)[NH2+]C[C@H](O)C1=CC(C(N)=O)=C(O)C=C1
Compound: O-(4-bromo-2,5-dichlorophenyl) O-methyl phenylphosphonothioate
SMILES: COP(=S)(OC1=CC(Cl)=C(Br)C=C1Cl)C1=CC=CC=C1
Compound: epyrifenacil
SMILES: CCOC(=O)COC1=C(OC2=CC(N3C(=O)C=C(N(C)C3=O)C(F)(F)F)=C(F)C=C2Cl)C=CC=N1
Compound: S-3100-CA
SMILES: CN1C(=O)N(C(=O)C=C1C(F)(F)F)C1=C(F)C=C(Cl)C(OC2=C(OCC(O)=O)N=CC=C2)=C1
Compound: (2S)-methylsuccinate(2-)
SMILES: [O-]C(=O)[C@H](CC([O-])=O)C
Compound: spirobudifen
SMILES: CCCCOC(=O)OC1=C(C(=O)OC11CCCCC1)C1=CC=C(Cl)C=C1Cl
Compound: tiorantraniliprole
SMILES: CC(C)NC(=S)C1=C(NC(=O)C2=CC(Br)=NN2C2=NC=CC=C2Cl)C(Cl)=CC(Cl)=C1
Compound: crotononitrile
SMILES: N#C\C=C\C
Compound: (-)-2-carene
SMILES: C1([C@@]2([C@]1(C=C(CC2)C)[H])[H])(C)C
Compound: 2,2-Dimethylthiazolidine-4-Carboxylic Acid
SMILES: S1C(NC(C1)C(O)=O)(C)C
Compound: (3Z)-nonenal
SMILES: O=CC/C=C\CCCCC
Compound: N-Cyclopentyl-N-Cyclobutylformamide
SMILES: O=CN(C1CCC1)C2CCCC2
Compound: 2-amyl 3-butenoic acid
SMILES: OC(=O)C(CCCCC)C=C
Compound: 7,9-Dimethylguanine
SMILES: O=C1N=C(NC=2N(CN(C21)C)C)N
Compound: alpha-methylmethionine
SMILES: S(CC[C@@](N)(C)C(O)=O)C
Compound: (2s,4s)-Alpha-Campholinic Acid
SMILES: O=C1[C@H](C([C@@H](C1)CC(O)O)(C)C)C
Compound: 10-amino-decanoic acid
SMILES: OC(=O)CCCCCCCCCN
Compound: 10-dodecen-1-ol
SMILES: OCCCCCCCCC/C=C/C
Compound: Glutamine t-butyl ester
SMILES: O(C(C)(C)C)C(=O)[C@@H](N)CCC(=O)N
Compound: 1,10-dihydro-1,10-dihydroxyfluoren-9-one
SMILES: OC12C(C=3C(C1=O)=CC=CC3)=CC=CC2O
Compound: 3-methylbenzylsuccinate(2-)
SMILES: CC1=CC(CC(CC([O-])=O)C([O-])=O)=CC=C1
Compound: 12-heptadecynoic acid
SMILES: OC(=O)CCCCCCCCCCC#CCCCC
Compound: 3-hydroxy-15-dihydrolubimin
SMILES: O[C@@H]1[C@H]([C@@]2([C@H](C[C@H]1O)CO)C[C@@H](CC2)C(C)=C)C
Compound: gamma-glutamyl-D-glutamate
SMILES: O=C(N[C@H](CCC([O-])=O)C([O-])=O)CC[C@H]([NH3+])C([O-])=O
Compound: 13E-octadecene-9,11-diynoic acid
SMILES: OC(=O)CCCCCCCC#CC#C\C=C\CCCC
Compound: 2,7-dimethyl-6-nonenoic acid
SMILES: OC(=O)C(CC\C=C\C(CC)C)C
Compound: 3-methyl-pentadecane
SMILES: C(CCCCCCCCCCC)C(CC)C
Compound: Alentemol
SMILES: OC1=CC=2CC(N(CCC)CCC)CC=3C2C(=C1)C=CC3
Compound: 4-hydroxysphinganine
SMILES: OC(CCCCCCCCCCCCCC)[C@@H](O)[C@@H](N)CO
Compound: Choline orotate
SMILES: OCC[N+](C)(C)C.O=C1NC(=CC(=O)N1)C([O-])=O
Compound: GA51-catabolite
SMILES: [O-]C(=O)[C@@H]1[C@]23[C@](C=4[C@]1([C@](CC(=O)C4)(C)C([O-])=O)[H])(CC[C@](C2)(C(C3)=C)[H])[H]
Compound: GA21
SMILES: O1[C@]23[C@]4([C@@]5([C@H]([C@@]2([C@@](CCC3)(C1=O)C(O)=O)[H])C(O)=O)C[C@@](O)(CC4)C(C5)=C)[H]
Compound: GA22
SMILES: O1[C@]23[C@]4([C@@]5([C@H]([C@@]2([C@](C1=O)(C=CC3)CO)[H])C(O)=O)C[C@@](O)(CC4)C(C5)=C)[H]
Compound: 2,5-Dimethoxy-4-ethylamphetamine
SMILES: O(C1=C(CC(N)C)C=C(OC)C(=C1)CC)C
Compound: Lifibrol
SMILES: OC(CCC1=CC=C(C(C)(C)C)C=C1)COC2=CC=C(C=C2)C(O)=O
Compound: N-propyl arachidonoyl amine
SMILES: O=C(NCCC)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
Compound: Choline stearate
SMILES: O(CC[N+](C)(C)C)C(=O)CCCCCCCCCCCCCCCCC
Compound: Benapryzine
SMILES: O(CCN(CCC)CC)C(=O)C(O)(C1=CC=CC=C1)C2=CC=CC=C2
Compound: 24,25-didehydrovitamin D3
SMILES: O[C@@H]1C\C(=C\C=C/2\[C@]3([C@@]([C@](CC3)([C@@H](CCC=C(C)C)C)[H])(CCC2)C)[H])\C(CC1)=C
Compound: Altrenogest
SMILES: O[C@@]1([C@@]2([C@]([C@]3(C(C=C2)=C4C(CC3)=CC(=O)CC4)[H])(CC1)[H])C)CC=C
Compound: (5E)-3-epivitamin D3
SMILES: O[C@H]1C/C(=C\C=C/2\[C@]3([C@@]([C@](CC3)([C@@H](CCCC(C)C)C)[H])(CCC2)C)[H])/C(CC1)=C
Compound: PC(3:0/3:0)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CC)COC(=O)CC)([O-])=O
Compound: 3',4',5'-pentahydroxyflavanone
SMILES: O1[C@@H](CC(=O)C=2C1=CC(O)=CC2[O-])C3=CC(O)=C(O)C(O)=C3
Compound: N-Acetyl-aspartyl-glutamate
SMILES: O=C(N[C@@H](CCC(O)=O)C(O)=O)[C@H](NC(=O)C)CC(O)=O
Compound: 15-methyl-15R-PGF2alpha methyl ester
SMILES: O[C@@H]1[C@@H]([C@H]([C@H](O)C1)/C=C/[C@@](O)(CCCCC)C)C/C=C\CCCC(OC)=O
Compound: 11-cis retro-gamma-retinal
SMILES: O=C/C=C(/C=C\C=C(\C\C=C/1\C(CCCC1=C)(C)C)/C)\C
Compound: (22S)-22-hydroxyvitamin D3
SMILES: O[C@H]([C@H]([C@@]1([C@@]2([C@@](CC1)(/C(/CCC2)=C/C=C\3/C[C@@H](O)CCC3=C)[H])C)[H])C)CCC(C)C
Compound: 25-azavitamin D3
SMILES: O[C@H]1C\C(=C\C=C/2\[C@]3([C@@]([C@](CC3)([C@@H](CCCN(C)C)C)[H])(CCC2)C)[H])\C(CC1)=C
Compound: 25-hydroxy-16,17,23,23,24,24-hexadehydrovitamin D3
SMILES: F[C@@H]1C(/C(=C\C=C/2\[C@]3([C@](CCC2)(C(=CC3)[C@@H](CC#CC(O)(C)C)C)C)[H])/C[C@@H](O)C1)=C
Compound: 24-Nor-5beta-cholane-3alpha,7alpha,12alpha,22,23-pentol
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](C(O)CO)C)[H])[H])C
Compound: (6RS)-22-hydroxy-23,24,25,26,27-pentanorvitamin D3 6,19-sulfur dioxide adduct
SMILES: S1(=O)(=O)C(\C=C/2\[C@]3([C@@]([C@](CC3)([C@@H](CO)C)[H])(CCC2)C)[H])C4=C(C1)CC[C@H](O)C4
Compound: 5-methoxysterigmatocystin
SMILES: O1[C@]2(OC=C[C@]2(C=3C1=CC(OC)=C4C3OC=5C(C4=O)=C(O)C=CC5OC)[H])[H]
Compound: (22E)-(24R,25R)-25,26-epoxy-1alpha,24-dihydroxy-22,23-didehydrovitamin D3
SMILES: O1[C@@]([C@H](O)\C=C\[C@H]([C@@]2([C@@]3([C@@](CC2)(/C(/CCC3)=C/C=C\4/C[C@@H](O)C[C@H](O)C4=C)[H])C)[H])C)(C1)C
Compound: 11alpha-ethyl-1alpha,25-dihydroxyvitamin D3
SMILES: OC(CCC[C@H]([C@@]1([C@@]2([C@@](CC1)(/C(/C[C@@H](C2)CC)=C/C=C\3/C[C@@H](O)C[C@H](O)C3=C)[H])C)[H])C)(C)C
Compound: (24R)-1alpha,24,25-trihydroxy-22-oxavitamin D3
SMILES: O([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@@H](O)C(O)(C)C
Compound: PS(6:0/6:0)
SMILES: P(OC[C@H](OC(=O)CCCCC)COC(=O)CCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: 1alpha,25-dihydroxy-11-(3-hydroxy-1-propynyl)-9,11-didehydrovitamin D3
SMILES: OC(CCC[C@H]([C@@]1([C@@]2([C@@](CC1)(/C(/C=C(C2)C#CCO)=C/C=C\3/C[C@@H](O)C[C@H](O)C3=C)[H])C)[H])C)(C)C
Compound: C25 Highly branched isoprenoid
SMILES: C(C(CCCC(C)C)C)(CCC(CCCC(C)C)C)CCC(CC)C
Compound: 22-iso-teinemine
SMILES: O[C@H]1[C@@]([C@@]2([C@]([C@]3([C@@]([C@@]4(C(=CC3)C[C@@H](O)CC4)C)(CC2)[H])[H])(C1)[H])C)([C@@H](C5NC[C@H](CC5)C)C)[H]
Compound: 1alpha-hydroxy-23-[3-(1-hydroxy-1-methylethyl)phenyl]-22,22,23,23-tetradehydro-24,25,26,27-tetranorvitamin D3
SMILES: O[C@@H]1C\C(=C\C=C/2\[C@]3([C@@]([C@](CC3)([C@H](C)C#CC4=CC(C(O)(C)C)=CC=C4)[H])(CCC2)C)[H])\C([C@@H](O)C1)=C