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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
Iodine
II
Itaconic acid
C=C(CC(=O)O)C(=O)O
Potassium Cation
[K+]
DL-Norvaline
CCCC(C(=O)O)N
4-Hydroxyproline
C1C(CNC1C(=O)O)O
Alanyl-N-(5-amino-1,5-dicarboxypentyl)glutamine
CC(C(=O)NC(CCC(=O)NC(CCCC(C(=O)O)N)C(=O)O)C(=O)O)N
DL-Citrulline
C(CC(C(=O)O)N)CNC(=O)N
Cystathionine
C(CSCC(C(=O)O)N)C(C(=O)O)N
5-(1,2-Dihydroxyethyl)oxolane-2,3,4-trione
C(C(C1C(=O)C(=O)C(=O)O1)O)O
DL-Dopa
C1=CC(=C(C=C1CC(C(=O)O)N)O)O
Racepinephrine
CNCC(C1=CC(=C(C=C1)O)O)O
2-Amino-4-hydroxypentanedioic acid
C(C(C(=O)O)N)C(C(=O)O)O
2-Amino-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid
C(CC(=O)NC(CS)C(=O)O)C(C(=O)O)N
5-Oxo-5-(phosphonooxy)norvaline
C(CC(=O)OP(=O)(O)O)C(C(=O)O)N
Kynurenine
C1=CC=C(C(=C1)C(=O)CC(C(=O)O)N)N
Methionine sulfoxide
CS(=O)CCC(C(=O)O)N
2,4-Dihydroxy-3,3-dimethylbutanoic acid
CC(C)(CO)C(C(=O)O)O
Pipecolic acid
C1CCNC(C1)C(=O)O
DL-Thyroxine
C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)CC(C(=O)O)N
DL-Arabinose
C(C(C(C(C=O)O)O)O)O
Lactaldehyde
CC(C=O)O
DL-Leucine
CC(C)CC(C(=O)O)N
Rathyronine
C1=CC(=C(C=C1OC2=C(C=C(C=C2I)CC(C(=O)O)N)I)I)O
Lipoamide
C1CSSC1CCCCC(=O)N
Thioctic acid
C1CSSC1CCCCC(=O)O
2,6-Diaminopimelic acid
C(CC(C(=O)O)N)CC(C(=O)O)N
Lysine, DL-
C(CCN)CC(C(=O)O)N
Malonic acid
C(C(=O)O)C(=O)O
3-Oxopropanoic acid
C(C=O)C(=O)O
Globotriose
C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)O)O
Melibiose
C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)O)O)O)O)O)O)O)O
2-Hydroxybenzenepropanoic acid
C1=CC=C(C(=C1)CCC(=O)O)O
DL-Tartaric acid
C(C(C(=O)O)O)(C(=O)O)O
Racemethionine
CSCCC(C(=O)O)N
Methanethiol
CS
Methylglyoxal
CC(=O)C=O
Methanide
[CH3-]
Methanol
CO
Magnesium Cation
[Mg+2]
Phytic acid
C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O
Inositol
C1(C(C(C(C(C1O)O)O)O)O)O
methyl coenzyme M
CSCCS(=O)(=O)O
6-(6-Aminohexanamido)hexanoic acid
C(CCC(=O)NCCCCCC(=O)O)CCN
Melatonin
CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC
N-Acetylhexosamine
CC(=O)NC1C(C(C(OC1O)CO)O)O
[3-Acetylamino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphonic acid
CC(=O)NC1C(C(C(OC1OP(=O)(O)O)CO)O)O
4-Acetamido-2-aminobutanoic acid
CC(=O)NCCC(C(=O)O)N
N-Acetyl-5-hydroxytryptamine
CC(=O)NCCC1=CNC2=C1C=C(C=C2)O
Acetanilide
CC(=O)NC1=CC=CC=C1
N-Acetyl-ornithine
CC(=O)NC(CCCN)C(=O)O
Formiminoglycine
C(C(=O)O)N=CN
N'-formylkynurenine
C1=CC=C(C(=C1)C(=O)CC(C(=O)O)N)NC=O
N-Formyl-DL-methionine
CSCCC(C(=O)O)NC=O
1H-Imidazole-4-ethanamine, N-methyl-
CNCCC1=CN=CN1
N-methylphenylethanolamine
CNCC(C1=CC=CC=C1)O
3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
CNC(CC1=CNC2=CC=CC=C21)C(=O)O
N-Succinyl-2-amino-6-oxopimelate
C(CC(C(=O)O)NC(=O)CCC(=O)O)CC(=O)C(=O)O
N1-acetylspermine
CC(=O)NCCCNCCCCNCCCN
Sodium Cation
[Na+]
Naphthalene
C1=CC=C2C=CC=CC2=C1
5,7-Dihydroxy-2-(4-hydroxyphenyl)chroman-4-one
C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O
Nickel cation
[Ni+2]
Nickel
[Ni]
Niacinamide
C1=CC(=CN=C1)C(=O)N
Nicotinate
C1=CC(=CN=C1)C(=O)[O-]
Nicotinic acid
C1=CC(=CN=C1)C(=O)O
3-(1-Methylpyrrolidin-2-yl)pyridine
CN1CCCC1C2=CN=CC=C2
Nitrate
[N+](=O)([O-])[O-]
Nitric Acid
[N+](=O)(O)[O-]
Nitroxyl
N=O
Nitrite Ion
N(=O)[O-]
Nitrogen
N#N
Nitrous Oxide
[N-]=[N+]=O
N,N-Dimethylaniline
CN(C)C1=CC=CC=C1
N,N-Dimethylaniline N-oxide
C[N+](C)(C1=CC=CC=C1)[O-]
4-(2-Amino-1-hydroxyethyl)benzene-1,2-diol
C1=CC(=C(C=C1C(CN)O)O)O
O-Phosphorylhomoserine
C(COP(=O)(O)O)C(C(=O)O)N
o-(3-Carboxypropanoyl)homoserine
C(COC(=O)CCC(=O)O)C(C(=O)O)N
2-Succinylbenzoate
C1=CC=C(C(=C1)C(=O)CCC(=O)O)C(=O)O
1-Octanol
CCCCCCCCO
Hydroxide
[OH-]
Water
O
3-Hydroxypyruvic acid
C(C(=O)C(=O)O)O
Orotic acid
C1=C(NC(=O)NC1=O)C(=O)O
Oxalacetic acid
C(C(=O)C(=O)O)C(=O)O
Oxalic Acid
C(=O)(C(=O)O)O
Oxalosuccinic acid
C(C(C(=O)C(=O)O)C(=O)O)C(=O)O
Oxamic acid
C(=O)(C(=O)O)N
L-Glutathione Oxidized Hexhydrate
C(CC(=O)NC(CSSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)C(=O)NCC(=O)O)C(C(=O)O)N
2-Oxopent-4-enoic acid
C=CCC(=O)C(=O)O
Oxygen
O=O
4-Aminobenzoic acid
C1=CC(=CC=C1C(=O)O)N
4-Hydroxyphenylpyruvic acid
C1=CC(=CC=C1CC(=O)C(=O)O)O
4-Nitrophenol
C1=CC(=CC=C1[N+](=O)[O-])O
Triphosphoric acid
OP(=O)(O)OP(=O)(O)OP(=O)(O)O
Hexadecanal
CCCCCCCCCCCCCCCC=O
Palmitic Acid
CCCCCCCCCCCCCCCC(=O)O
n~3~-[2-Hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-n-(2-sulfanylethyl)-beta-alaninamide
CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
DL-Pantothenic acid
CC(C)(CO)C(C(=O)NCCC(=O)O)O
DL-Pantolactone
CC1(COC(=O)C1O)C