Datasets:
BASF-AI
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PubChemSMILESCanonTitleBM

Dataset card Data Studio Files
xet
Community
title
stringlengths
4
320
canonical_smiles
stringlengths
1
253
creatinine
CN1CC(=O)N=C1N
DL-Cysteine
C(C(C(=O)O)N)S
DL-Cystine
C(C(C(=O)O)N)SSCC(C(=O)O)N
Cytosine
C1=C(NC(=O)N=C1)N
2-Mercaptoethanesulfonic acid
C(CS(=O)(=O)O)S
4-Hydroxy-2-oxoglutaric acid
C(C(C(=O)O)O)C(=O)C(=O)O
DL-Alanyl-DL-alanine
CC(C(=O)NC(C)C(=O)O)N
DL-Alanine
CC(C(=O)O)N
Hexonic acid
C(C(C(C(C(C(=O)O)O)O)O)O)O
D-Galactonic acid, gamma-lactone
C(C(C1C(C(C(=O)O1)O)O)O)O
(5-Amino-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate
C(C1C(C(C(C(O1)O)N)O)O)OP(=O)(O)O
DL-Glutamic acid
C(CC(=O)O)C(C(=O)O)N
Lactic Acid
CC(C(=O)O)O
DL-Proline
C1CC(NC1)C(=O)O
DL-Serine
C(C(C(=O)O)N)O
1-o-Phosphonohexitol
C(C(C(C(C(COP(=O)(O)O)O)O)O)O)O
Cytidine 5'-(dihydrogen phosphate)
C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)O)O
1,3,4-Trihydroxy-5-oxocyclohexane-1-carboxylic acid
C1C(C(C(=O)CC1(C(=O)O)O)O)O
2-Amino-1-hydroxyoctadecan-3-one
CCCCCCCCCCCCCCCC(=O)C(CO)N
2,3,4,5-Tetrahydropyridine-2,6-dicarboxylic acid
C1CC(N=C(C1)C(=O)O)C(=O)O
Desthiobiotin
CC1C(NC(=O)N1)CCCCCC(=O)O
Dimethylallyl diphosphate
CC(=CCOP(=O)(O)OP(=O)(O)O)C
Dihydroorotic acid
C1C(NC(=O)NC1=O)C(=O)O
Dihydrouracil
C1CNC(=O)NC1=O
2,3-Butanedione
CC(=O)C(=O)C
7,8-Diaminononanoic acid
CC(C(CCCCCC(=O)O)N)N
Diethyl hydrogen phosphate
CCOP(=O)(O)OCC
O,O-Diethyl hydrogen thiophosphate
CCOP(=S)(O)OCC
3,4-Dihydrocoumarin
C1CC(=O)OC2=CC=CC=C21
Dihydrolipoamide
C(CCC(=O)N)CC(CCS)S
Dihydroxyacetone phosphate
C(C(=O)COP(=O)(O)O)O
2-Hydroxy-3-oxobutyl phosphate
CC(=O)C(COP(=O)(O)O)O
Dihydroxyacetone
C(C(=O)CO)O
1,4-Dihydroxy-2-naphthoic acid
C1=CC=C2C(=C1)C(=CC(=C2O)C(=O)O)O
N,N-Dimethylglycine
CN(C)CC(=O)O
Dimethylamine
CNC
5,6-Dimethylbenzimidazole
CC1=CC2=C(C=C1C)N=CN2
2,3-Dihydroxy-3-methylbutanoic acid
CC(C)(C(C(=O)O)O)O
Dimethyl Sulfoxide
CS(=O)C
Dopamine
C1=CC(=C(C=C1CCN)O)O
Glyceric acid 1,3-biphosphate
C(C(C(=O)OP(=O)(O)O)O)OP(=O)(O)O
2-Methyl-4-carboxy-3,4,5,6-tetrahydropyrimidine
CC1=NCCC(N1)C(=O)O
2-Hydroxy-3-phenylprop-2-enoic acid
C1=CC=C(C=C1)C=C(C(=O)O)O
3-Pyridine aldoxime
C1=CC(=CN=C1)C=NO
Menformon A
CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)O
Monoethanolamine
C(CO)N
Ethanol
CCO
3,7,11-Trimethyldodeca-2,6,10-trien-1-yl trihydrogen diphosphate
CC(=CCCC(=CCCC(=CCOP(=O)(O)OP(=O)(O)O)C)C)C
3-(4-Hydroxy-3-methoxyphenyl)prop-2-enoic acid
COC1=C(C=CC(=C1)C=CC(=O)O)O
Formaldehyde
C=O
Formamide
C(=O)N
2,5-Bis(hydroxymethyl)oxolane-2,3,4-triol
C(C1C(C(C(O1)(CO)O)O)O)O
Fructose-1,6-diphosphate
C(C1C(C(C(O1)(COP(=O)(O)O)O)O)O)OP(=O)(O)O
3-Phosphoglycerate
C(C(C(=O)O)O)OP(=O)(O)O
4-(Trimethylammonio)butanoate
C[N+](C)(C)CCCC(=O)[O-]
Hexachlorocyclohexane
C1(C(C(C(C(C1Cl)Cl)Cl)Cl)Cl)Cl
3-Phosphoglyceraldehyde
C(C(C=O)O)OP(=O)(O)O
D-Gluconic acid, delta-lactone
C(C1C(C(C(C(=O)O1)O)O)O)O
DL-Glutamine
C(CC(=O)N)C(C(=O)O)N
2-Amino-2-Deoxy-Hexose
C(C1C(C(C(C(O1)O)N)O)O)O
Glutaric acid
C(CC(=O)O)CC(=O)O
2-Amino-4-({1-[(carboxymethyl)carbamoyl]-2-sulfanylethyl}carbamoyl)butanoic acid
C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N
Glutathionylspermidine I
C(CCNCCCNC(=O)CNC(=O)C(CS)NC(=O)CCC(C(=O)O)N)CN
Glycine
C(C(=O)O)N
Glyceraldehyde
C(C(C=O)O)O
Glyceric acid
C(C(C(=O)O)O)O
Glycerin
C(C(CO)O)O
Glycerophosphoric acid
C(C(COP(=O)(O)O)O)O
Glycolaldehyde
C(C=O)O
Glycolic Acid
C(C(=O)O)O
Glyoxylic acid
C(=O)C(=O)O
Glycocyamine
C(C(=O)O)N=C(N)N
Carbonic Acid
C(=O)(O)O
Hydrogen Cyanide
C#N
Bicarbonate Ion
C(=O)(O)[O-]
DL-Histidine
C1=C(NC=N1)CC(C(=O)O)N
Histamine
C1=C(NC=N1)CCN
4-Amino-5-hydroxymethyl-2-methylpyrimidine
CC1=NC=C(C(=N1)N)CO
DL-Homocysteine
C(CS)C(C(=O)O)N
DL-Homoserine
C(CO)C(C(=O)O)N
Homogentisic acid
C1=CC(=C(C=C1O)CC(=O)O)O
Thiocyanic acid
C(#N)S
3-(2,5-Dioxoimidazolidin-4-yl)propanoic acid
C(CC(=O)O)C1C(=O)NC(=O)N1
Hydrogen
[HH]
Hydrogen Peroxide
OO
Hydroquinone
C1=CC(=CC=C1O)O
Hydroxylamine
NO
Hydroxymethylbilane
C1=C(C(=C(N1)CC2=C(C(=C(N2)CC3=C(C(=C(N3)CC4=C(C(=C(N4)CO)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O
DL-Isoleucine
CCC(C)C(C(=O)O)N
3-(Imidazol-4-yl)-2-oxopropyl phosphate
C1=C(NC=N1)CC(=O)COP(=O)(O)O
2-hydroxy-3-(1H-imidazol-5-yl)propanoic acid
C1=C(NC=N1)CC(C(=O)O)O
3-(1H-imidazol-5-yl)-2-oxopropanoic acid
C1=C(NC=N1)CC(=O)C(=O)O
Imidazole
C1=CN=CN1
Iminoaspartic acid
C(C(=N)C(=O)O)C(=O)O
Indole
C1=CC=C2C(=C1)C=CN2
1-C-(Indol-3-yl)glycerol 3-phosphate
C1=CC=C2C(=C1)C(=CN2)C(C(COP(=O)(O)O)O)O
2-(1H-indol-3-yl)acetaldehyde
C1=CC=C2C(=C1)C(=CN2)CC=O
Indole-3-acetate
C1=CC=C2C(=C1)C(=CN2)CC(=O)[O-]
Indole-3-acetic acid
C1=CC=C2C(=C1)C(=CN2)CC(=O)O
Indole-3-pyruvic acid
C1=CC=C2C(=C1)C(=CN2)CC(=O)C(=O)O