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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
Ethyl palmitate
COC(=O)C1=C(C=CC(=C1)Cl)Cl
0
Hexadecyl acetate
C1CSC(=NC#N)N1CC2=CN=C(C=C2)Cl
0
Betazole Hydrochloride
C1=CC(=CC(=C1)O)CCN
0
5-Oxo-5-(phosphonooxy)norvaline
C1=CC=C(C=C1)C2=CC(=CC(=C2)Cl)Cl
0
2-Ethylhexyl 4-hydroxybenzoate
CC(=CC(=O)NS(=O)(=O)C1=CC=C(C=C1)N)C
0
Indole-3-acetate
CCC1(C(=O)NCNC1=O)C2=CC=C(C=C2)O
0
Indole-3-acetic acid
COC1=CC(=CC(=C1O)OC)C(=O)CO
0
Indole-3-pyruvic acid
COC1=CC=CC2=C1C(=O)C3=CC=CC=C3N2
0
DL-Citrulline
[C-]#[N+]C1=CC=CC=C1
0
5-Hexyl-4-methyldihydrofuran-2(3H)-one
CC(C)CC1CN2CCC3=CC(=C(C=C3C2CC1=O)OC)OC
0
1-Heptadecanoyl-rac-glycerol
CC1=NC=C(C(=C1O)CO)CO.Cl
0
Antimonate
CC1=C(C(=CC=C1)C(=O)O)OC(=O)C
0
5,7-Dimethoxycoumarin
CC(=O)NC1=CC(=C(C=C1)[N+](=O)[O-])C(=O)O
0
N-(4-morpholinobutyl)benzofuran-2-carboxamide
CC(C)C1(CCC(C=C1)(C)O)O
0
1-(1-Hydroxy-2-methylpropyl)-4-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
C1=C(C(=C(N=C1Cl)C(=O)O)Cl)N
0
2-Phenylethyl propionate
C1=CC(=CC=C1C2=CC(=C(C(=C2)Cl)O)Cl)Cl
0
Articaine
CC1=C(C(=CC=C1)C(=O)O)N
0
6-Methoxy-2-naphthylacetic acid
COC(=O)C(C1=CC=CC=C1)O
0
Oxymetazoline
[O-][V](=O)([O-])[O-]
0
Octacosanoic acid
C1=CC(=C(C=C1Cl)Cl)OCC(=O)O
0
2-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-3-one
CCCCCCC(C)OC(=O)COC1=C(C=C(C=C1)Cl)Cl
0
Tropicamide
C1=CC=C(C(=C1)CCC(=O)O)O
0
Troxipide
C(C(C(=O)O)O)(C(=O)O)O
0
Venlafaxine
C1(C(C(C(C(C1O)O)O)O)O)O
0
(2-(2',6'-Dimethoxy)phenoxyethylamino)methylbenzo-1,4-dioxane
CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC
0
N-Methylcorydaldine
CCCCCCCCCC[N+](C)(C)CCCCCCCCCC.[Cl-]
0
5-Formyluracil
CCC(C1=CC=CC=C1)(C(=O)N)C(=O)N
0
2-Amino-3-[4-(phosphonomethyl)phenyl]propanoic acid
CCOC1=C2C(=C(C=C1)S(=O)(=O)O)C=CC=N2
0
Citronellyl propionate
C1=CC=C(C=C1)NC(CO)C(=O)O
0
Maclurin
C1=CC=C2C(=C1)C(=O)C=CN2
0
5-Isopropylbicyclo[3.1.0]hexan-2-one
COP(=O)(O)OCCN=C(N)NP(=O)(O)O
0
2-Acetamido-5-guanidinopentanoic acid
CCCC(=O)C1=CC(=C(C=C1O)O)O
0
Methyl dihydrojasmonate
CNCC(C1=CC(=CC=C1)NS(=O)(=O)C)O
0
3-Phenylpropylazanium
CN1C(S(=O)(=O)CCC1=O)C2=CC=C(C=C2)Cl
0
2-Phenylethanaminium
CCN(CC)CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl
0
FE2/S2 (Inorganic) cluster
C1=C2C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)N=CN2
0
4-(7-butyl-5H-pyrrolo[2,3-b]pyrazin-6-yl)phenol
CC1=CC2=C(C(=C(C=C2C(C)C)O)C=O)C(=C1OC)O
0
Acetamiprid
CC1=C(C(=CC=C1)C)N(C2CCOC2=O)C(=O)CCl
0
4-Ethyl-2-methoxyphenol
CC1=CC=C(C=C1)C(C)CCC(=O)O
0
1,1-Dichloro-2,2-bis(4-hydroxyphenyl)ethylene
CC1(C2=CC=CC=C2N(C1=CC=O)C)C
0
7-Oxabicyclo[4.1.0]heptan-2-one, 1-methyl-4-(1-methylethenyl)-
CC1(C(=O)NC(=O)N(C1=O)C)C23CCCCC2O3
0
2-Acetamido-3-(2-fluorophenyl)propanoic acid
C1=CC=C2C(=C1)C(=CN2)CCNC(=O)C(F)(F)F
0
Claussequinone
CC1=NC(=CN2C1=NC3=CC=CC=C32)C4=CC=CC=C4
0
Heppso
C1=CC=C2C(=C1)C3=NC=CC4=C3C(=NC=C4)C2=O
0
Cyperene
C1=CC(=C(C=C1C(=O)N)N=O)O
0
3,3,5-Trimethylcyclohexyl methacrylate
CC1CN=C(S1)NC2=CC=CC=C2
0
2-amino-6-(2-hydroxypropanoyl)-4a,7,8,8a-tetrahydro-3H-pteridin-4-one
CNCC(C1=CC(=C(C=C1)O)O)O
0
Oxaluric acid
C(CC(=O)NC(CS)C(=O)O)C(C(=O)O)N
0
1-Methylnicotinamide
CC(C)(CO)C(C(=O)O)O
0
N2-Succinoylarginine
C(CC(C(=O)O)N)CC(C(=O)O)N
0
Hippuric Acid
CC(=O)NC1C(C(C(OC1OP(=O)(O)O)CO)O)O
0
3-Hydroxy-3-methyl-5-phosphonooxypentanoic acid
COC1=CC2=C(C=C1CC=C)OCO2
0
D-erythro-Eritadenine
C1C=CCC2C1C(=O)N(C2=O)SC(Cl)(Cl)Cl
0
Tricyclo-decan-9-yl-xanthogenate (racemate)
C1=CC=C(C(=C1)C(=O)NCC(=O)O)I
0
Sodium Phenylbutyrate
C1=C(N=C(N=C1Cl)N)N
0
Splitomicin
C=CCS(=O)CC(C(=O)O)N
0
Fenpiclonil
CC(=O)OC1=CNC2=C1C(=C(C=C2)Br)Cl
0
Ethyl 2-hydroxy-4-methoxy-6-propylbenzoate
CC1=NC=C(C(=C1O)CO)CSSCC2=CN=C(C(=C2CO)O)C
0
2-Ethylhexyl salicylate
CCCCCCCCCCCCCCCCC(=O)O
0
Ethyl salicylate
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
0
Etryptamine
C1=CC=CC2=CC=CC=CC=C2C=C1
0
4-Amino-1-[4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidin-2-one
CC1=C(C(=CC=C1)C)N(COCC(C)C)C(=O)CCl
0
2-Prenyl-1,4-benzoquinone
CCOC(=O)C1(CCC=CC1N(C)C)C2=CC=CC=C2
0
Vestitol
C1=CC2=C(C=C1O)C(=CS2)CC(C(=O)O)N
0
Piproctanyl
CC1=C(CCCO1)C(=O)NC2=CC=CC=C2
0
2-Isopropyl-5-methoxypyrazine
CCOP(=S)(NC(C)C)OC1=CC=CC=C1C(=O)OC(C)C
0
N'-(2,4-Dimethylphenyl)-N-methylformamidine
CC(=O)NC1=CC2=C(C=C1)C3=C(C2)C=CC=C3O
0
Sulfotep
CCCCCCCCCCCCCCCCCCCCC(C(=O)O)O
0
Chloroxuron
CCC1=C(C(=CC=C1)CC)NC(=O)C
0
Siduron
C1=CC2=C(C=CC(=C2)O)C=C1C(=O)O
0
4-Heptylphenol
CCCCCCCCCCCCCC(=O)OO
0
2,6-Dichlorobenzamide
CC1=NC2=C(C=CC=C2N)C=C1
0
5-Methoxy-N-methyltryptamine
CC1=CC=C(C=C1)S(=O)(=O)[O-]
0
Barium Sulfate
C1=CC(=CC=C1CCC(=O)O)[N+](=O)[O-]
0
Potassium phosphate
CCCCCCCCCCCCCCOC(=O)CCCCCCC
0
4-Methyl-1-phenyl-2-pentanol
C1=C(C=C(C(=C1O)[N+](=O)[O-])O)O
0
Benzenepropanal, 4-(1-methylethyl)-
CC1=C2CCCC2=C(C=C1)O
0
Calcium beta-glycerophosphate
C1=CC(=CC=C1C(C(=O)O)N)O
0
Paraquat
CCCCCCCCCCCCCCCCCC(=O)O.CC(CO)O
0
3-Hydroxypicolinic acid
C1CC(C2=CC=CC=C2C1)C3=NCCN3
0
Methyl 3,5-dichloro-4-methoxybenzoate
CNCCC(C1=CC=CC=C1)OC2=CC=CC=C2OC
0
2-Hexyldecanoic acid
CN1CC(C2=C(C1)C(=CC=C2)N)C3=CC=CC=C3
0
Dichlorprop
CCCC(=O)OC1=CC2=C(C=C1)C(=CC(=O)O2)C
0
Methyl N-(3,4-dichlorophenyl)carbamate
C1=CC(=C(C(=C1CCN)O)O)O
0
alpha-Methyltryptamine
C(CCCCCCCCCCC(=O)O)CCCCCCCCCC(=O)O
0
Fenchlorphos
COC(=O)C1=CC2=CC=CC=C2C(=O)S1
0
Crufomate
CC(=O)CCC(=O)CCC(=O)O
0
6,7-Dimethoxy-1-methylisoquinoline
O.O.[O-]S(=O)(=O)[O-].[Ca+2]
0
5-Methoxycanthin-6-one
CCCCCCCCCCCCCCCCC(=O)C(=O)O
0
1-(2-Hydroxyphenyl)-3-phenylpropane-1,3-dione
C1=CC(=C(C(=C1)Cl)N)Cl
0
7,7,8,8-Tetracyanoquinodimethane
C1=CC(=C(C(=C1)Br)O)Br
0
2-Amino-5-methoxy-5-oxopentanoic acid
CC(C(C)C(=O)O)C(=O)O
0
4-Acetamidobenzaldehyde
C1=CC(=C(C(=C1C(=O)O)O)O)O
0
Dibutyl malate
CC1=NC=CN1CC2CCC3=C(C2=O)C4=CC=CC=C4N3C
0
2-phenoxyethyl N-phenylcarbamate
C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)O)O
0
Indole-3-carbinol
CNCCC1=CC(=C(C(=C1)OC)OC)OC
0
Diethyl Phthalate
C1COCCN1CCNC(=O)C2=CC=C(C=C2)Cl
0
5-Amino-1-naphthalenesulfonic acid
CCOC(=NC1=C[N+](=NO1)N2CCOCC2)[O-]
0
Chlorfenac
CCOC(=O)NC1=C[N+](=NO1)N2CCOCC2
0
Phthalimide
CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NCCCCCN
0