Datasets:
BASF-AI
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PubChemSMILESCanonTitlePC

Dataset card Data Studio Files
xet
Community
1
title
stringlengths
4
112
canonical_smiles
stringlengths
19
42
labels
int64
0
1
Yellow AB
CC1=CC(=C(C=C1OC(=O)C)C(C)C)OCCN(C)C
0
N-Nitrosodiphenylamine
CCOCCP(CCOCC)CCP(CCOCC)CCOCC
0
4-Hydroxyifosfamide
CCCOC1=CC=C(C=C1)C#N
0
N-Acetyl-dl-norleucine
CC1=CC2=NC=C(N2C=C1)[N+](=O)[O-]
0
Glycyl-glutamate
C1=CC(=C[N+](=C1)[O-])C(=O)N
0
Dihydrochalcone
C1=CC=C(C=C1)C=C(C2=CC=CC=C2)C3=CC=CC=C3
0
Mimosamycin
C(C(=O)C(=O)O)C(CC(=O)O)(C(=O)O)O
0
Minoxidil
C[N+](C)(C)CCCC(=O)O
0
1H-1,4-Diazepine, hexahydro-1-((5-iodo-1-naphthalenyl)sulfonyl)-
C1=CC(=CC=C1C(=O)O)O
0
Adipostatin B
C1=CC=C(C=C1)CCOC(=O)C2=CC=CC=C2
0
4-(4-Chlorophenyl)-4-hydroxypiperidine
C1OC2=C(O1)C=C(C=C2)C(=O)O
0
4-Hydroperoxycyclophosphamide
CC1=C(C=CC(=C1)Cl)OCC(=O)O
0
4,6-dimethyl-2-oxo-2H-pyran-5-carboxylic acid
C1=CC(=C(C=C1O)O)C=O
0
Linalyl acetate
COC1=CC=CC=C1OCC2CNC(=O)O2
0
Benserazide
C1=CC(=CC=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl
0
Benzyl-dimethyl-tridecylazanium
CCCS(=O)(=O)C1=CC2=C(C=C1)N=C(N2)NC(=O)OC
0
Benzamide
CN1C2=C(C3=C(C=C2)N=CC=C3)N=C1N
0
N-(4-Hydroxyphenyl)glycine
C1=CC=C(C(=C1)C(=O)O)S
0
Dibenzothiophene sulfone
CN1C2=CC=CC=C2C(=O)OC1=O
0
5-Amino-2-naphthalenesulfonic acid
CC1=CSC(=N1)NC(=O)C(=C2SCS2)C(=O)OC(C)C
0
3,3'-Dimethoxybenzidine
CC1C(O1)C2=CC=C(C=C2)OC
0
o-Methylbenzyl acetate
C1=CC2=C(C=CC(=C2)C(=O)O)C=C1C(=O)O
0
Etafenone hydrochloride
CC(C)(C)C(=O)C(=O)O
0
2-Hydroxydesipramine
CN1C2=NC(=O)N(C(=O)C2=NC=N1)C
0
7-Aminoflunitrazepam
CSC1=C(C=CC=N1)C(=O)O
0
Carteolol
CC1N(C(SC(S1)C)C)N=O
0
Chlordiazepoxide
CCN1CC(CN1CC)NC(=O)C2=CC(=C(C=C2OC)N)Cl
0
Chloroxine
CC(C)(C1=CC=C(C=C1)OCCO)C2=CC=C(C=C2)OCCO
0
Chloroxylenol
C1CN=C(N1)C2COC3=CC=CC=C3O2
0
2-Chloronicotinic acid
CN(C)C1=CC=C(C=C1)C(=N)C2=CC=C(C=C2)N(C)C
0
2-[3-Hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]-1,3-thiazolidine-4-carboxylic acid
C(CN)CNCCSP(=O)(O)O
0
Octyl decanoate
CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].[Pr+3]
0
Suplatast
CCC(C1=CC2=C(C=C1)OCO2)O
0
Propaphos
CC(C)C(CCCNC)(C#N)C1=CC(=C(C=C1)OC)OC
0
Iron(3+) sulfide
C1CC2C3C(C1O2)C(=O)OC3=O
0
Mellein
C1=CC=C(C(=C1)C(=O)O)F
0
Stilbene oxide
C1=CC(=CC(=C1)C(F)(F)F)C(=O)O
0
Benomyl
C1=CC(=CC=C1C(F)(F)F)N
0
Butamirate
C1=CC(=CC=C1C(=O)O)C(F)(F)F
0
Narcobarbital
C1=CC(=CC(=C1)F)C(=O)O
0
Asulam
C1=CC(=CC=C1C(=O)O)F
0
4-Methylchrysene
C[N+](C)(C)C=C.[OH-]
0
Nefopam
CC1(C=C(C(N1[O])(C)C)CSS(=O)(=O)C)C
0
1,7,7-Trimethylbicyclo[2.2.1]heptan-2-ol
C1=CC=C(C=C1)C(CO)COC(=O)N
0
Picodralazine
C1=C(C(=O)NC=C1Cl)Cl
0
Resazurin
CC(=O)NCCC1=C(NC2=C1C=C(C=C2)OC)I
0
Benzoyl phosphate
CCCCCCCCCCCCOC(=O)C1=CC(=C(C(=C1)O)O)O
0
Sobrerol
CC1=CC=C(C=C1)C(C)(C)O
0
4-Methoxy-N-methylbenzeneethanamine
C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)O)O
0
5-[2-(3,5-Dimethoxyphenyl)ethenyl]-2-methoxyphenol
CC(=CC1=CC=CC=C1)C(=O)O
0
Sorbitan laurate
C1=CC(=CC=C1C2=CC=C(C=C2)O)N
0
3-(10-Methyl-anthracen-9-YL)-propionic acid
C1=CC(=O)C2=C(C1=O)C=CN2
0
2',6'-Dichloro-biphenyl-2,6-diol
C1=CC=C(C=C1)CCC(=O)NCC(=O)O
0
N-(2,4-Dimethylphenyl)formamide
C[N+]1=CC=CC=C1C(=O)[O-]
0
5-Hydroxytryptophan
CC(CCC=C(C)C)CCOCC=O
0
beta-D-Ribofuranose, 1-(6-amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-
CC(C)N1CC(C2=CC(=C(C=C21)O)N=NC(=O)N)O
0
5-Ureidoimidazole-4-carboxylic acid
CC1=CC(=C(C2=C1C=CC=N2)O)Br
0
2,3,4,6-Tetrahydroxy-5-oxohexanoic acid
C1CCN(C(C1)C(C2=CC=CC=C2)C3=CC=CC=C3)CCO
0
4-Acetamidosalicylic acid
CCCCCCC(=O)C=CC=CC(=O)CCCCCC(=O)O
0
2-(5-Benzyl-3,6-dioxopiperazin-2-yl)acetic acid
C1=C(C=C(C(=C1Cl)O)Cl)C(=O)O
0
3-(4-Chlorobenzyl)-5-(2-methoxyphenyl)-1,2,4-oxadiazole
C1=CC=C(C=C1)COC2=CC=C(C=C2)C(=O)O
0
2-Fluoro-dl-phenylalanine
COC1=CC2=C(C=C1)C(=O)C(=C(O2)C3=CC=CC=C3)O
0
Furan-2,5-dicarbaldehyde
CC1=CC2=C(C3=C1OC(C=C3)(C)C)NC4=CC=CC=C42
0
Terodiline
CCCN1CCCCC1C(=O)NC2=C(C=CC=C2C)C
0
Hexacyclonic acid
C(CCCC(=O)O)CCC(=O)O
0
[2-(2,6-Dimethylanilino)-2-oxoethyl]-diethyl-methylammonium
CN(C)CCC1=CNC2=C1C=C(C=C2)O
0
Fenyramidol
C1=CC=C2C=C3C=C4C=CC=CC4=CC3=CC2=C1
0
5-Chlorosalicylic acid
CCCCCCCCCC[N+](C)(C)C
0
4-Acetoxybenzaldehyde
C(CCN=C(N)N)CN=C(N)N
0
N,N-Bis(2-hydroxyethyl)-2-aminoethanesulfonic acid
C1CC1(N)P(=O)(O)[O-]
0
Flumequine
CC(C1=CC=CC=C1)OC=O
0
2-Cyclohexen-1-one, 2-hydroxy-6-methyl-3-(1-methylethyl)-
C1=C2C(=CC(=C1Cl)O)OC(=O)N2
0
Aphidan
CC1=C(C(=CC=C1)C)NC(=O)C2=CC=C(C=C2)N
0
Terbuthylazine
C1=CC=C(C=C1)P(=O)(C2=CC=CC=C2)C3=CC=CC=C3
0
N6-Benzoyladenine
C(C(OC(F)F)(F)F)(F)Cl
0
1-(Hydroxymethyl)-4-(2-hydroxypropan-2-yl)cyclohexan-1-ol
CC1=CC(=O)N(C(=C1)C2CCCCC2)O
0
Chromocarb
COC1=CC(=CC(=C1OC)OC)C(CN)O
0
Chrysanthemic acid
C1=CC2=C(C=C1Cl)SNC2=O
0
Sodium silicate
C1CN1C2=CC(=O)C(=C(C2=O)N3CC3)N4CC4
0
2,2,4-Trimethyl-1,3-pentanediol diisobutyrate
C1=CC=C(C=C1)C(=O)CBr
0
Hexachloroacetone
COC1=CC=CC2=C1OC(=CC2=O)C3=CC=CC=C3
0
Edrophonium Chloride
CC1CCC2(CC1=O)C(CC(=O)C2C(C)C)C
0
Phosphoramide mustard
CCOP(=O)(OCC)SCC[N+](C)(C)C
0
Maprotiline
C[N+]1(CCOCC1)CCC(C2=CC=CC=C2)(C3=CC=CS3)O
0
7-Amino-4-chloro-3-methoxyisocoumarin
CC1=C(C(=O)OC2=C1C=CC(=C2)OC)Cl
0
Allyl cyclohexanepropionate
CC(CCC(C)OS(=O)(=O)C)OS(=O)(=O)C
0
Ferrous Sulfate
CC1CN1P(=O)(N2CC2C)N3CC3C
0
3,4-Dihydroxyphenylpyruvic acid
CC(C(=O)O)SCC1=CC=CC=C1
0
Secnidazole
CCC(C1=CC=CC=C1)C2=NOC(=N2)CCN(CC)CC
0
Chlormidazole
C1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)O
0
Aristolindiquinone
CCN(C1CCCCC1)C(=O)SCC
0
5,7-Dimethylpyrimido[4,5-e][1,2,4]triazine-6,8-dione
COC(=O)CCC(=O)C(=O)OC
0
1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine
COC1=CC2=C(C=C1)NC3=C(S2)C=CC(=C3)Cl
0
Pentadecanoic acid
CN(C)CCC1=CNC2=C1C=C(C=C2)CN3C=NC=N3
0
4-Methylidene-5-oxo-2-(14-oxopentadecyl)oxolane-3-carboxylic acid
C1C(CN1C(=O)N)OC2=CC=CC(=C2)C(F)(F)F
0
1-Acetylindole
CCCCCCCCCCCCCCCCCC#N
0
Undecyl butyrate
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC
0
2-Phenoxybenzoic acid
CCC(=O)NCCC1=CC=CC=C1
0
Pentafluorobenzoyl chloride
C1=CC(=CC=C1NC(=O)NC2=CC=C(C=C2)Cl)Cl
0
2(3H)-Benzothiazolethione, 3-methyl-
CCCCCCCCCCCCCCCCCC(=O)NCC(=O)O
0