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