title
stringlengths 4
320
| canonical_smiles
stringlengths 1
253
|
|---|---|
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
|
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