Datasets:
BASF-AI
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PubChemSMILESCanonTitlePC

Dataset card Data Studio Files Community
1
title
stringlengths
4
112
canonical_smiles
stringlengths
19
42
labels
int64
0
1
Theaspirane
C1(=C(C(=C(C(=C1Cl)Cl)O)Cl)Cl)O
0
4-Hydroxy-4-methyl-2-oxoglutaric acid
CC(C)(C)NCC(COC1=CC=CC2=C1C=C(N2)C#N)O
0
1,5-Aedans
CC1=C(C=C(C=N1)C(=O)O)O
0
(1H-Indol-4-yl)methanamine
CCN(CC)CCC1(C2=CC=CC=C2OC1=O)C3=CC=CC=C3
0
1-methyl-3-propyl-7H-purine-2,6-dione
CN(C1=CC=CC=C1)C(=O)COC2=NC3=CC=CC=C3S2
0
1-(4-Hydroxyphenyl)nonan-1-one
CC1C(C2=C(C1(C)C)C=C(C(=C2)C(=O)C)C)C(C)C
0
3-Methylchrysene
C1=CC(=CC(=C1)Cl)OCC(=O)O
0
3-(2-Aminopropyl)phenol
C(C(=O)NO)P(=O)(O)O
0
2-Amino-3-(4-(4-hydroxyphenoxy)phenyl)propanoic acid
C(C(=O)C(=O)O)C(=O)C(=O)O
0
1,2-Dihydroxydibenzothiophene
CCC1=C(C(=CC=C1)CC)NC(=O)CCl
0
Pipobroman
COC1=CC(=C(C(=C1)OC)C(=O)C2=CC=CC=C2)OC
0
Piroheptine
CC1(NC(CS1)C(=O)O)C
0
Nonaethylene glycol
CN1C2CCC1CC(C2)OC(=O)C3=CC(=C(C=C3)OC)OC
0
Phenylacetylglycine
C1=CC=C(C=C1)C(C2=CC=CC=C2)S(=O)CC(=O)N
0
Isothipendyl
CCOP(=O)(OCC)OP(=O)(OCC)OCC
0
Duvadilan
CC(CCCC(C)(C)O)CC=O
0
1-(2-Naphthalenyl)-2-propen-1-one
CCCCOC(=O)CCCCCCCCC(=O)OCCCC
0
Exalamide
C[N+](C)(CCOC1=CC=CC=C1)CC2=CC=CC=C2
0
Tetrahydro-5-oxofuran-2,3-dicarboxylic acid
CC1CCC2C1C3C(C3(C)C)CCC2=C
0
2-Bromodecanoic acid
CC(CO)OCC(C)OCC(C)OCC(C)O
0
Selenocystathionine
CCCCCCCCCC(C)C(=O)O
0
2-Isopropylhydroquinone
CC(C)C1=CC=C(C=C1)C(C)(C)O
0
Isobergapten
CCOC(=O)C1=CC=C(C=C1)O
0
Aminocarb
C1=CC=C2C(=C1)C=NC=CN2
0
1-Hydroxyisoquinoline
C1=C(C=C(OC1=O)C(=O)O)CC(C(=O)O)N
0
4H-Pyran-4-one, 2-methoxy-6-methyl-
C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2)O)O)O
0
Metsulfovax
CCCCCCCCCCCCCCCCCCCCCCCCCCCC
0
1,4-Cyclohexanedicarboxylic acid
CC1(C2CC1C(=C)C(C2)O)C
0
6-Aminonicotinamide
C(=O)(C(C(C(F)(F)F)(F)F)(F)F)O
0
Carbutamide
CC(=O)NC1=CC=C(C=C1)C2=CC=C(C=C2)F
0
3'-Aminoacetophenone
C1=CC=C(C=C1)C2=[O+]C3=CC=CC=C3C=C2
0
M-Toluic acid
C1=CC(=C(C=C1N)N)[N+](=O)[O-]
0
3-Aminobenzoic acid
CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.[Cl-]
0
3-Hydroxybenzoic acid
CC(C)CCOC1=CC=C(C=C1)N
0
3-Nitrotoluene
CC(=CCCC(C)(C=C)OP(=O)(O)OP(=O)(O)O)C
0
3,5-Dihydroxybenzoic acid
CCCCC(C)CCCCCCCCCCC(=O)O
0
2-Phenyltridecane
CCOP(=O)(OCC)OC1=CC=C(C=C1)[N+](=O)[O-]
0
1,4-Diphenylbutadiyne
C=C(C(=O)O)OP(=O)(C(=O)O)O
0
3-Hydroxypicolinamide
COC1=CC2=C(C(=C1)OC)C(=O)C3=CC=CC=C3C2=O
0
Docosanol
C1OC2=C(O1)C=C(C=C2)C3=NC4=CC=CC=C4C=C3
0
4-Phenyl-4-piperidinocyclohexanol
CCC(C(=O)O)C1(CCC(CC1)C2=CC=CC=C2)O
0
2-Diazo-3-hydroxybutanoic acid 2-amino-2-carboxyethyl ester
C1=CC=C2C(=C1)C=CC3=C2C=CC4=CC=CC=C43
0
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(2-hydroxyethyl)-5-phenyl-
C1=CC(=CN=C1)C(CCCO)O
0
3-(Trifluoromethyl)phenoxyacetonitrile
CC1(C=CCC(=C)C12CC(C(CC2O)(C)Cl)Br)C
0
13,15-Dihydroxy-5-methyl-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione
COC1=CC=C(C2=CC=CC=C21)C(=O)CCC(=O)O
0
Hexyl octanoate
C1=CC(=C(C=C1O)C(=O)CC(C(=O)O)N)N
0
Dodecyltrimethylammonium bromide
C1=CC(=C(C=C1O)C(=O)CC(C(=O)O)N)NC=O
0
2,4,6-Tris(hydroxyamino)-1,3,5-triazine
CCC(C(=O)O)C1(CCCCC1)O
0
2-Hept-6-enyl-3-penta-2,4-diynyloxirane
CC1=C(C=C(C=C1N)N)N
0
Pinnatifidone
C1CCN(C(C1)C(=O)O)O
0
Dihydrojasmonic acid
C1=CC=C(C=C1)CC(C(=O)O)NC(=O)C2=CC=CC=C2
0
Ambrox
CC1=C2CC(CCC2(CCC1O)C)C(=C)C
0
1,5-Dioxaspiro[5.5]undecan-3-ol, 10-methyl-7-(1-methylethyl)-
CC1=C2CC(CCC2(CCC1=O)C)C(=C)C
0
6,6-Dimethoxy-2,5,5-trimethylhex-2-ene
C(C(C(=O)O)NC(=O)CN)C(=O)O
0
N'-Benzyl-N'-methyl-2-aminopyridine
CC(=O)NC(CC1=CN=CN1)C(=O)O
0
2-Amino-3-(2,4-dihydroxyphenyl)propanoic acid
CC(=O)NC1=CC=C(C=C1)N=CC2=CC=CC=C2O
0
1-(2-Methoxy-4-nitrophenyl)pyrrolidine
CC(=O)OCC1=NC2=CC=CC=C2C=C1
0
2-Phenylethyl pivalate
CCCCC(C(=O)O)NC(=O)CN
0
1,2-Dihydrotanshinquinone
CSC1=NC2=C(S1)C=C(C=C2)N
0
Fasudil
CC1CCC(C(=O)C1)C(=C)C
0
Harmaline
C1=CC=C2C(=C1)C=CC3=CC=CC=C3N2
0
Miltefosine
C1=CC=C2C(=C1)C=C3C=CC=CC3=N2
0
3-Chlorobenzyl alcohol
CC(C)NCC(COC1=CC=CC=C1OC)O
0
4-Methyl meiqx
C1=CC(=C(C=C1Br)O)O
0
2,5-Dichloro-2,5-cyclohexadiene-1,4-diol
C1=CC=C2C(=C1)C3=CC=CC=C3C(=O)C2=O
0
2,3,7,8-Tetrabromodibenzo-P-dioxin
C1CCC2=NC3=CC=CC=C3C(=C2C1)N
0
Proxyl nitroxide
CCC1(C(=O)NC(=O)O1)C
0
Deoxyshikonin
CC1=C(C=CC(=C1)[N+](=O)[O-])NC(=O)C
0
Flurofamide
C1=CC(=CC=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)O
0
Pridinol
C1=CC=C2C=NC=CC2=C1
0
Pregnane-3,20-diol
CCCCCCCCC=CCCCCCCCC(=O)OC
0
Buclosamide
CCN(CCCCN)C1=CC2=C(C=C1)C(=O)NNC2=O
0
2-Hydroxy-3-phosphonooxybut-3-enoic acid
C1=CC2=C(C(=C1)O)NC=CC2=O
0
3-(2-aminopropyl)-1H-indol-5-ol
C1=CN=CC2=C1C3=C(C=C4C(=C3)C=CO4)OC2=O
0
Cystathionine
C(NC(=O)N)NC(=O)NCNC(=O)N
0
5-(1,2-Dihydroxyethyl)oxolane-2,3,4-trione
CCN(CC)CCNC(=O)C1=CC(=C(C=C1)NC(=O)C)O
0
DL-Dopa
C1=CC=C2C(=C1)C=CC3=C2C(=CC=C3)C(=O)O
0
2-[(2-Amino-3-phenylpropanoyl)amino]butanedioic acid
C1CC(N(C1)N=O)C2=CN=CC=C2
0
2,3-Dinitrotoluene
CCCCCCCCCCCCCCCCCC(=O)NCCO
0
4,7-Benzimidazoledione
COC1=CC=C(C=C1)C(=O)CCN2CCOCC2
0
Sulfachlorpyrazine
CN1C=CC(=NC1=O)OCC=C
0
5-Hydroxykynurenamine
CC(=CCC(CO)C(=C)C)C
0
5-Methoxy-2-methylbenzene-1,3-diol
C1CC(=O)NC2=CC=CC=C21
0
Benzo[c]phenanthren-3-ol
CC(C)C1=CN=CC(=N1)OC
0
Carbophenothion
CCOP(=S)(OCC)SCSP(=S)(OCC)OCC
0
Hexatriacontane
CCCCCCOCC(COC1=CC=CC=C1C(=O)O)O
0
Anhydroglycinol
C(C(C(=O)O)O)OP(=O)(O)O
0
Dihexadecyl hydrogen phosphate
CN(C)CCOC(C1=CC=CC=C1)C2=CC=C(C=C2)Br
0
(5-Amino-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate
CCCN(CCC)C1CCC2=C(C1)C(=CC=C2)O
0
3-Phosphoglyceraldehyde
C1=CC(=CC=C1O)OC2=C(C=C(C=C2I)CCC(=O)O)I
0
1,2,3-Propanetriol, diacetate
C1CCN(CC1)CCCC(C2=CC=CC=C2)(C3=CC=CC=C3)O
0
N-Phenylglycine
C1=CC(=C(C=C1C2=C(C=C(C=C2)F)F)C(=O)O)O
0
4-Dodecylphenol
C1=CC=C2C(=C1)C(=CN2)CC3=CNC4=CC=CC=C43
0
Benzoxiquine
C1=CC=C(C(=C1)C2=NC3=CC=CC=C3N2)N
0
Dimethisoquin
C(C(=O)O)NC(CO)(CO)CO
0
7-Amino-4-hydroxy-2-naphthalenesulfonic acid
CC1=C(C(=C(C=C1)O)O)Cl
0
3-Hydroxymethylantipyrine
COC1=C(C(=C(C=C1)C(=O)O)O)OC
0
Indeloxazine
C[N+]12CN3CN(C1)CN(C3)C2
0
Plumbagin
C1=CC=C2C(=C1)C(=NN2)N
0
Chrysophanic acid
CC(C)(C)C1=CC=C(C=C1)CO
0