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BASF-AI
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PubChemSMILESCanonTitleBM

Dataset card Data Studio Files
xet
Community
title
stringlengths
4
320
canonical_smiles
stringlengths
1
253
Adenine
C1=NC2=NC=NC(=C2N1)N
2-(6-Aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)O)N
(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid
C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CSCCC(C(=O)O)N)O)O)N
Adipic Acid
C(CCC(=O)O)CC(=O)O
[5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
Agmatine
C(CCN=C(N)N)CN
1H-imidazole-4-carboxamide, 5-amino-1-(5-O-phosphono-beta-D-ribofuranosyl)-
C1=NC(=C(N1C2C(C(C(O2)COP(=O)(O)O)O)O)N)C(=O)N
Allantoic acid
C(C(=O)O)(NC(=O)N)NC(=O)N
Allantoin
C1(C(=O)NC(=O)N1)NC(=O)N
DL-Threonine
CC(C(C(=O)O)N)O
Hexose
C(C1C(C(C(C(O1)O)O)O)O)O
2-Amino-6-oxohexanoic acid
C(CC=O)CC(C(=O)O)N
6-o-Phosphonohexopyranose
C(C1C(C(C(C(O1)O)O)O)O)OP(=O)(O)O
Aminoacetone
CC(=O)CN
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate
CC1=NC=C(C(=N1)N)COP(=O)(O)O
(4-Amino-2-methylpyrimidin-5-yl)methyl trihydrogen diphosphate
CC1=NC=C(C(=N1)N)COP(=O)(O)OP(=O)(O)O
2-Amino-3-oxobutanoic acid
CC(=O)C(C(=O)O)N
Aminoparathion
CCOP(=S)(OCC)OC1=CC=C(C=C1)N
Ammonia
N
Ammonium
[NH4+]
[5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
Anthranilic acid
C1=CC=C(C(=C1)C(=O)O)N
DL-Arginine
C(CC(C(=O)O)N)CN=C(N)N
Hydrogen arsenate
O[As](=O)([O-])[O-]
Arsenic acid
O[As](=O)(O)O
DL-Asparagine
C(C(C(=O)O)N)C(=O)N
Quinacrine
CCN(CC)CCCC(C)NC1=C2C=C(C=CC2=NC3=C1C=CC(=C3)Cl)OC
beta-Alanine
C(CN)C(=O)O
Benzaldehyde
C1=CC=C(C=C1)C=O
Benzene
C1=CC=CC=C1
Benzoate
C1=CC=C(C=C1)C(=O)[O-]
Benzoic Acid
C1=CC=C(C=C1)C(=O)O
Benzyl Alcohol
C1=CC=C(C=C1)CO
Betaine
C[N+](C)(C)CC(=O)[O-]
Cystadane
C[N+](C)(C)CC(=O)O
Betaine aldehyde
C[N+](C)(C)CC=O
5-(2-Oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoic acid
C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2
Biphenyl-2,3-diol
C1=CC=C(C=C1)C2=C(C(=CC=C2)O)O
Bis(4-nitrophenyl) hydrogen phosphate
C1=CC(=CC=C1[N+](=O)[O-])OP(=O)(O)OC2=CC=C(C=C2)[N+](=O)[O-]
Bromide ion
[Br-]
Hydrobromic Acid
Br
Butyraldehyde
CCCC=O
2,3-Butanediol
CC(C(C)O)O
1-Butanol
CCCCO
Butyric Acid
CCCC(=O)O
Butanoyl dihydrogen phosphate
CCCC(=O)OP(=O)(O)O
Calcium Cation
[Ca+2]
Cadaverine
C(CCN)CCN
DL-Canavanine
C(CON=C(N)N)C(C(=O)O)N
Carbamate
C(=O)(N)[O-]
Carbamic acid
C(=O)(N)O
Carbamoyl phosphate
C(=O)(N)OP(=O)(O)O
Ureidosuccinic acid
C(C(C(=O)O)NC(=O)N)C(=O)O
Carbon Dioxide
C(=O)=O
Carbon Monoxide
[C-]#[O+]
Formate
C(=O)[O-]
Formic Acid
C(=O)O
(Aminooxy)acetate
C(C(=O)[O-])ON
Aminooxyacetic acid
C(C(=O)O)ON
Carnitine
C[N+](C)(C)CC(CC(=O)[O-])O
Catechol
C1=CC=C(C(=C1)O)O
2-Methyl-3-oxopropanoic acid
CC(C=O)C(=O)O
Methane
C
2,2-dichloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
C1=CC(=CC=C1C(C(CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-]
Chlordecone
C1(=O)C2(C3(C4(C1(C5(C2(C3(C(C45Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl
Chloroacetic acid
C(C(=O)O)Cl
Chlorohydroquinone
C1=CC(=C(C=C1O)Cl)O
Choline
C[N+](C)(C)CCO
Aconitic acid
C(C(=CC(=O)O)C(=O)O)C(=O)O
Citric Acid
C(C(=O)O)C(CC(=O)O)(C(=O)O)O
Chloride Ion
[Cl-]
Hydrochloric Acid
Cl
Cytosine arabinoside monophosphate
C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)O)O
5-Acetamido-2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=NC3=O)N)O)O)O
coproporphyrinogen III
CC1=C2CC3=C(C(=C(N3)CC4=C(C(=C(N4)CC5=C(C(=C(N5)CC(=C1CCC(=O)O)N2)C)CCC(=O)O)C)CCC(=O)O)CCC(=O)O)C
Coumarin
C1=CC=C2C(=C1)C=CC(=O)O2
4-Isopropylbenzyl alcohol
CC(C)C1=CC=C(C=C1)CO
Cuminaldehyde
CC(C)C1=CC=C(C=C1)C=O
4-Hydroxyphenylglycolic acid
C1=CC(=CC=C1C(C(=O)O)O)O
2-Methoxy-4-vinylphenol
COC1=C(C=CC(=C1)C=C)O
o-Cresol
CC1=CC=CC=C1O
Ureidoglycolic Acid
C(C(=O)O)(NC(=O)N)O
Salicylic Acid
C1=CC=C(C(=C1)C(=O)O)O
(2-Aminoethyl)phosphonic acid
C(CP(=O)(O)O)N
3-Methylcatechol
CC1=C(C(=CC=C1)O)O
Digallic acid
C1=C(C=C(C(=C1O)O)O)C(=O)OC2=CC(=CC(=C2O)O)C(=O)O
m-Cresol
CC1=CC(=CC=C1)O
4-Hydroxyphenylglyoxylic acid
C1=CC(=CC=C1C(=O)C(=O)O)O
Octane
CCCCCCCC
1,3,4,6-Tetrachloro-1,4-cyclohexadiene
C1=C(C(C=C(C1Cl)Cl)Cl)Cl
Phloroglucinol
C1=C(C=C(C=C1O)O)O
Dihydrophloroglucinol
C1C(CC(=O)C=C1O)O
1,2-Dihydronaphthalene-1,2-diol
C1=CC=C2C(C(C=CC2=C1)O)O
2-Aminoacetaldehyde
C(C=O)N
2,3-Diaminopropionic acid
C(C(C(=O)O)N)N
4-Methylumbelliferyl acetate
CC1=CC(=O)OC2=C1C=CC(=C2)OC(=O)C
Sym-homospermidine
C(CCNCCCCN)CN
Gallic Acid
C1=C(C=C(C(=C1O)O)O)C(=O)O
Acetylenedicarboxylic acid
C(#CC(=O)O)C(=O)O
2-oxo-2H-pyran-4,6-dicarboxylic acid
C1=C(C=C(OC1=O)C(=O)O)C(=O)O