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| canonical_smiles
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|---|---|
Acetylcarnitine | CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C |
5,6-Dihydroxycyclohexa-1,3-diene-1-carboxylic acid | C1=CC(C(C(=C1)C(=O)O)O)O |
1-Aminopropan-2-ol | CC(CN)O |
3-Amino-2-oxopropyl phosphate | C(C(=O)COP(=O)(O)O)N |
1-Chloro-2,4-dinitrobenzene | C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])Cl |
2,3-Dihydroxy-3-methylpentanoic acid | CCC(C)(C(C(=O)O)O)O |
1,2-Dichloroethane | C(CCl)Cl |
1,2,3,5-Tetrahydroxybenzene | C1=C(C=C(C(=C1O)O)O)O |
1,2,4-Trichlorobenzene | C1=CC(=C(C=C1Cl)Cl)Cl |
1,8-Diazacyclotetradecane-2,9-dione | C1CCC(=O)NCCCCCC(=O)NCC1 |
2,3-Dihydropyridine-2,6-dicarboxylic acid | C1C=CC(=NC1C(=O)O)C(=O)O |
2,3-Dihydroxybenzoic acid | C1=CC(=C(C(=C1)O)O)C(=O)O |
3-(2,3-Dihydroxyphenyl)propanoic acid | C1=CC(=C(C(=C1)O)O)CCC(=O)O |
2-Aceto-2-hydroxybutanoate | CCC(C(=O)C)(C(=O)O)O |
2-Hydroxy-2-methyl-3-oxobutanoic acid | CC(=O)C(C)(C(=O)O)O |
3-Oxoalanine | C(=O)C(C(=O)O)N |
Chloroacetaldehyde | C(C=O)Cl |
2-Chloroethanol | C(CCl)O |
(2-Chloro-5-oxo-2,5-dihydro-2-furyl)acetic acid | C1=CC(OC1=O)(CC(=O)O)Cl |
2-Hydroxy-3-isopropylsuccinic acid | CC(C)C(C(C(=O)O)O)C(=O)O |
2-Dehydropantoate | CC(C)(CO)C(=O)C(=O)O |
Dihydro-4,4-dimethyl-2,3-Furandione | CC1(COC(=O)C1=O)C |
2-Hydroxyglutaric acid | C(CC(=O)O)C(C(=O)O)O |
Tartronate | C(C(=O)[O-])(C(=O)[O-])O |
Tartronic acid | C(C(=O)O)(C(=O)O)O |
3-Methyl-2-oxovaleric acid | CCC(C)C(=O)C(=O)O |
alpha-Ketoglutaramate | C(CC(=O)N)C(=O)C(=O)O |
3-Methyl-2-oxobutanoic acid | CC(C)C(=O)C(=O)O |
2-keto-L-gluconate | C(C(C(C(C(=O)C(=O)O)O)O)O)O |
2-Oxoglutaric acid | C(CC(=O)O)C(=O)C(=O)O |
2-Oxobutanoic acid | CCC(=O)C(=O)O |
2-Phosphoglyceric acid | C(C(C(=O)O)OP(=O)(O)O)O |
2,3-Diphosphoglyceric acid | C(C(C(=O)O)OP(=O)(O)O)OP(=O)(O)O |
2,4,5-Trichlorocyclohexa-2,5-dien-1-ol | C1=C(C(C=C(C1O)Cl)Cl)Cl |
2,4-Diaminopentanoic acid | CC(CC(C(=O)O)N)N |
2,5-Dichloro-2,5-cyclohexadiene-1,4-diol | C1=C(C(C=C(C1O)Cl)O)Cl |
2,5-Dichlorohydroquinone | C1=C(C(=CC(=C1Cl)O)Cl)O |
2,5-Dichlorophenol | C1=CC(=C(C=C1Cl)O)Cl |
2-Hydroxy-6-oxo-2,4-heptadienoic acid | CC(=O)C=CC=C(C(=O)O)O |
4-Methyl-2-oxopentanoic acid | CC(C)CC(=O)C(=O)O |
2-Oxoadipic acid | C(CC(=O)C(=O)O)CC(=O)O |
3,4-Dihydroxybenzoic acid | C1=CC(=C(C=C1C(=O)O)O)O |
3-Aminopropanal | C(CN)C=O |
3-Hydroxyandrost-5-en-17-one | CC12CCC3C(C1CCC2=O)CC=C4C3(CCC(C4)O)C |
2-Isopropylmalic acid | CC(C)C(CC(=O)O)(C(=O)O)O |
3-Chloroalanine | C(C(C(=O)O)N)Cl |
3-Cyanopyridine | C1=CC(=CN=C1)C#N |
4,5-Dihydroxy-3-oxocyclohexene-1-carboxylic acid | C1C(C(C(=O)C=C1C(=O)O)O)O |
3-Hydroxy-4-trimethylammoniobutanoate | C[N+](C)(C)CC(CC(=O)O)O |
3-Hydroxyanthranilic acid | C1=CC(=C(C(=C1)O)N)C(=O)O |
3-Hydroxyisobutyric acid | CC(CO)C(=O)O |
3-Hydroxykynurenine | C1=CC(=C(C(=C1)O)N)C(=O)CC(C(=O)O)N |
3-(3-Hydroxyphenyl)propanoic acid | C1=CC(=CC(=C1)O)CCC(=O)O |
3-Oxoadipic acid | C(CC(=O)O)C(=O)CC(=O)O |
Acetoacetic acid | CC(=O)CC(=O)O |
3-Mercaptopyruvic acid | C(C(=O)C(=O)O)S |
3-Hydroxybenzaldehyde | C1=CC(=CC(=C1)O)C=O |
3-Hydroxybenzyl alcohol | C1=CC(=CC(=C1)O)CO |
5-Oxo-4,5-dihydro-2-furylacetic acid | C1C=C(OC1=O)CC(=O)O |
Phosphohydroxypyruvic acid | C(C(=O)C(=O)O)OP(=O)(O)O |
dl-O-Phosphoserine | C(C(C(=O)O)N)OP(=O)(O)O |
3-Phenylpropionic acid | C1=CC=C(C=C1)CCC(=O)O |
3-Pyridineacetic acid | C1=CC(=CN=C1)CC(=O)O |
3-Sulfinylpyruvic acid | C(C(=O)C(=O)O)S(=O)O |
3-Ureidopropionic acid | C(CNC(=O)N)C(=O)O |
3-Pyridinebutanoic acid | C1=CC(=CN=C1)CCCC(=O)O |
5-amino-1H-imidazole-4-carboxylic acid | C1=NC(=C(N1)C(=O)O)N |
4-Aminobutanal | C(CC=O)CN |
Gamma-Aminobutyric Acid | C(CC(=O)O)CN |
Tiformin | C(CC(=O)N)CN=C(N)N |
4-Hydroxy-2-oxopentanoic acid | CC(CC(=O)C(=O)O)O |
4-Hydroxybenzyl alcohol | C1=CC(=CC=C1CO)O |
4-Hydroxybenzaldehyde | C1=CC(=CC=C1C=O)O |
4-Hydroxyphenylacetic acid | C1=CC(=CC=C1CC(=O)O)O |
3-(4-oxo-4,5-dihydro-1H-imidazol-5-yl)propanoic acid | C1=NC(C(=O)N1)CCC(=O)O |
4-Methylpentanal | CC(C)CCC=O |
2-Hydroxy-4-oxobutane-1,2,4-tricarboxylic acid | C(C(=O)C(=O)O)C(CC(=O)O)(C(=O)O)O |
4-Trimethylammoniobutanal | C[N+](C)(C)CCCC=O |
4-Trimethylammoniobutanoate | C[N+](C)(C)CCCC(=O)O |
4-Hydroxybenzoic acid | C1=CC(=CC=C1C(=O)O)O |
Aminolevulinic Acid | C(CC(=O)O)C(=O)CN |
5-Aminovaleric acid | C(CCN)CC(=O)O |
27-Deoxy-5alpha-cyprinol | CC(CCCC(C)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C)CO |
5-Hydroxytryptophan | C1=CC2=C(C=C1O)C(=CN2)CC(C(=O)O)N |
beta-D-Ribofuranose, 1-(6-amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio- | CSCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O |
5-Ureidoimidazole-4-carboxylic acid | C1=NC(=C(N1)C(=O)O)NC(=O)N |
5,6,7,8-Tetrahydropteridine | C1CNC2=NC=NC=C2N1 |
2,3,4,6-Tetrahydroxy-5-oxohexanoic acid | C(C(=O)C(C(C(C(=O)O)O)O)O)O |
6,7-Dihydropteridine | C1CN=C2C(=N1)C=NC=N2 |
8-Amino-7-oxononanoic acid | CC(C(=O)CCCCCC(=O)O)N |
Ethylene Glycol | C(CO)O |
Acetate | CC(=O)[O-] |
Acetic Acid | CC(=O)O |
Acetaldehyde | CC=O |
Acetamide | CC(=O)N |
Acetoin | CC(C(=O)C)O |
Acetone | CC(=O)C |
N-Acetyl-DL-glutamic acid | CC(=O)NC(CCC(=O)O)C(=O)O |
Acetylphosphate | CC(=O)OP(=O)(O)O |
Acetylcholine | CC(=O)OCC[N+](C)(C)C |