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
1,4,5,6-Tetrahydro-6-oxonicotinic acid
CC1COCC2=CC3=C(C=C12)C(C(C3(C)C)C)(C)C
0
Dephostatin
CN1CCCN(CC1)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl
0
Desipramine
C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl
0
Nordazepam
CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(=O)CC4
0
Nonivamide
CCN(CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl)CCO
0
Racemethorphan
CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)CO
0
Eflornithine
CC(C)C1=NN2C=CC=CC2=C1C(=O)C(C)C
0
4,5-Dihydroxyphthalic acid
CN1C(=O)C2=CC=CC=C2C=N1
0
3-Methoxyphenylacetic acid
C1=CC=C2C(=C1)C=C(N2)N
0
Fluenetil
C1(C(C(C1(F)F)(F)F)(F)F)(F)F
0
Tolazoline Hydrochloride
C1=C(C(=O)OC(=C1)C(=O)O)CC(C(=O)O)N
0
Edetic Acid
CC1=CC2=C(C=CC(C2O)O)NC1=O
0
Stepronin
OP1(=O)OP(=O)(OP(=O)(O1)O)O
0
Sulfamethazine
COC1=C(C=C(C=C1)C=O)Cl
0
4-(Trimethylammonium)benzenediazonium
CC(=C)C1CCC(C(=O)C1)(C)O
0
Ethyl phenylacetate
CN(C1CCCCC1)C2CCCCC2
0
1,3-Diphenylacetone
[O-]P(=O)([O-])F.[Na+].[Na+]
0
1,3-Diphenylguanidine
C1=C(C(=O)NC(=O)N1)[N+]#N
0
5-Fluoroindole-2-carboxylic acid
C(C(C(=O)O)O)(C(=O)O)N
0
5-Hydroxyindole-3-acetic acid
CN(C)C1=CC=C(C=C1)[N+]#N
0
5-Iodo-2-(oxaloamino)benzoic acid
COC1=CC=CC2=C1OC(=O)C(=C2)C(=O)O
0
2-(4-Amino-5-iodo-7-pyrrolo[2,3-d]pyrimidinyl)-5-(hydroxymethyl)oxolane-3,4-diol
CCCSP(=O)(OCC)OC1=C(C=C(C=C1)Br)Cl
0
N,N-Dimethyl-5-methoxytryptamine
CC1=NN=C(C(=O)N1N)C2=CC=CC=C2
0
2-(2,4-Hexadiynylidene)-1,6-dioxaspiro[4.4]non-3-ene
C1=C(C(=C(C(=C1Cl)Cl)O)Cl)Cl
0
4H-1-Benzopyran-4-one, 2,3-dihydro-6,7-dimethoxy-2,2-dimethyl-
C1=COC(=C1)C(=O)NCC(=O)O
0
Promethazine
C1=CC=C2C(=C1)NC(=N2)N
0
Dillapiol
CCOC(=O)C(C)(C)OC1=CC=C(C=C1)Cl
0
Adrenalone
C1C2=CC=CC=C2C(=O)C3=C(O1)C=CC(=C3)CC(=O)O
0
2-(Butylamido)-4-hydroxybutanoic acid
C1C=C2C(=CC(=O)O2)C(O1)O
0
Pyrilamine
CCCCCCCC1C(O1)CC#CC#CC(C(CCl)O)O
0
Pyrimethamine
CC(C)CCCCCC(=O)CCCCCCCN=[N+](C=C)[O-]
0
1-Naphthaleneacetamide
CSC1=C(C(=O)C(=C(C1=O)SC)SC)SC
0
1-Naphthaleneacetic acid
CCCCCCCCCC1=CC(=O)C2=CC=CC=C2N1O
0
Lepachol acetate
C1=CC(=CC=C1CC2=CC=C(C=C2)O)O
0
Phosphonopyruvate
CC1=CC(=CC=C1)CC(=O)O
0
Diterpene deriv 329
C1=CC(=CC=C1C=O)C(=O)O
0
3-Pyroglutamylthiazolidine-4-carboxylic acid
C1=CC(=CC(=C1)O)CC(=O)O
0
Phenethyl decanoate
C1=CC(=CN=C1)CCC(=O)O
0
Propizepine
CC(=O)CCCCN1C=NC2=C1C(=O)N(C(=O)N2C)C
0
2-(4-Hydroxyphenyl)-3-methylbutyric acid
COC1=CC2=C(C=C1)OC3=CC=CC=C3C2=O
0
4-Ethoxy-3-methoxybenzyl alcohol
CN1C2=CC=CC=C2SC3=CC=CC=C31
0
3-Sulfopropanediol
C1=CC=C2C(=C1)NC3=CC=CC=C3S2=O
0
3-Amino-2,6-dichloropyridine
C1=CC=C2C(=C1)C(=C3C=CC=CC3=C2C#N)C#N
0
2,6,10,14-Tetramethylheptadecane
CC1=CC(=C(C=C1)C(=O)O)C
0
1-Nonadecene
C1=CC=C(C(=C1)C#N)O
0
1-[1-(1-Benzothiophen-2-yl)cyclohexyl]pyrrolidine
CCOC(=O)C1=CN=C2C=C(C=CN2C1=O)C
0
13,14-Dihydroxydocosanoic acid
CC1(CC(CC(N1[O])(C)C)(C(=O)O)N)C
0
2-Hydroxytetracosanoic acid
C1=CC=C(C(=C1)C(=O)[O-])C(=O)[O-]
0
Triethanolamine myristate
C1=C(NC=N1)CC(C(=O)O)NC(=O)CN
0
2-Hydroxy-6-methylbenzoic acid
CC1=C(C=CC(=C1)Cl)OCCCC(=O)O
0
1,5-Diisocyanatonaphthalene
C1=CC=C2C(=C1)C(=O)C(=C(C2=O)Cl)N
0
Ethylnorepinephrine
COC1=CC(=O)C2=C(C1=O)C(=C(C=C2O)OC)O
0
4-Aminonicotinic acid
CCCC1=CC(=C(C=C1)O)OC
0
1-(2-Quinoxalinyl)-1,2,3,4-butanetetrol
COC1=NC(=NC(=N1)N)N
0
4-Bromobenzoate
CC1=C(C(=C(C=C1)O)O)C
0
N-(2,4-dimethylphenyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CCC(=O)OCC1=CC=C(C=C1)OC
0
o-Methoxyphenyl sulfate
CC(=C)CN1C(=CC(=O)N(C1=O)C)N
0
Chlorpropamide
C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])F
0
Chlorpropham
CC1=CC=C(C=C1)S(=O)(=O)N
0
Chlorpyrifos
C1=C(C(=O)NC(=O)N1)O
0
5-Methoxyseselin
CCC(=C(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O)CC
0
1-(2,4-Dihydroxyphenyl)butan-1-one
CCCCCCCCC=CCCCCCCCC(=O)[O-]
0
3,4-Dihydroxymandelaldehyde
CC1=C(C(=CC=C1)C(=O)O)C
0
3-(4-Hydroxy-3,5-diiodophenyl)propanoic acid
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C=C(C=C3)O
0
2-(2-Oxolanylmethyl)benzo[de]isoquinoline-1,3-dione
C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3
0
Calcium formate
C1=CC(=CC=C1CC(C(C(=O)O)O)(C(=O)O)O)O
0
Myristic Acid
C1=CC=[N+]2C=CC=CC2=C1
0
Dotriacontane
CN1C(=O)C(=C(C=N1)Cl)Cl
0
Dimethylzinc
C1CC(=O)NN=C1C2=CC=C(C=C2)Cl
0
1,3,5-Tribromo-2-(2,4-dibromophenoxy)benzene
C[N+](C)(C)CCO.[Cl-]
0
Deterrol
C(C(Cl)(Cl)Cl)(Cl)(Cl)Cl
0
Methoxy(phenyl)phosphinic acid
C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl
0
Butanoic acid, 1,1-dimethyl-2-phenylethyl ester
C1=COC(=C1)[N+](=O)[O-]
0
N,N-Bis(2-hydroxyethyl)dodecanamide
CC1=C(C2C(CCC1(C2C=O)C)C(C)C)C=O
0
1-Phenylethyl propionate
C1CN(CCC1NC(=O)C2=CC=C(C=C2)I)CC3=CC=CC=C3
0
Dibenzoylmethane
CCCCCCCCCCCCCCCC(=O)N1CCCC1
0
2-Amino-3H-phenoxazin-3-one
C1=CC(=CC=C1N)S(=O)(=O)C2=CC=C(C=C2)N
0
Methyl 3-aminopyrazine-2-carboxylate
C1CN(CC2=CC=CC=C21)C(=N)N
0
Gentianidine
C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C
0
6(5H)-Benzo[c]phenanthridinone, 11,12-dihydro-
CCCCCCCCCCC1=C(C(=O)C(=C(C1=O)OC)OC)C
0
Cypromid
CC1=C(C(=O)C=CN1C)O
0
1-Hydroxy-2-acetamidofluorene
CCCCCC1=CC(=C2C3C=C(CCC3C(OC2=C1)(C)C)C)O
0
2-Heptadecanone
C1CCC(CC1)C(CCN2CCCCC2)(C3=CC=CC=C3)O
0
Thymine glycol
CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)CN(C)C
0
Clopidol
CC1(C(=O)N(C(=O)O1)C)C
0
N,N-Dimethyldodecanamide
COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N
0
2-Phenyl-1,3-dioxan-5-ol
CC(C)CCCCCCC(=O)NCC1=CC(=C(C=C1)O)OC
0
Carbimazole
CCOC(=O)C1=CC=CC=C1
0
Fenitrothion
C1=CC=C(C=C1)C(=O)OC(=O)C2=CC=CC=C2
0
1,3-Di-o-tolylguanidine
CC1=CCC(CC1)C2(CCC(C(O2)(C)C)O)C
0
Ethyl chrysanthemate
C(C(C(=O)O)[S-])C(=O)O.[Au+]
0
8-Epixanthatin
CCOC(=O)C1C(O1)C2=CC=CC=C2
0
Sulfalene
C1=NC2=NNN=C2C(=N1)N
0
Octacaine
C1=NC(=O)NC(=C1CO)N
0
3,5-Dihydroxybenzaldehyde
CN1C2=C(C=CN=C2)C3=C1C(=C(C=C3)Cl)Cl
0
2,3-Bis(2-hydroxyethylthio)-1,4-naphthalenedione
CNC(=O)CSP(=O)(OC)OC
0
Reposal
CCNC1=NC(=O)NC(=O)N1
0
4-Acetamidobenzoic acid
CC1=CC(=CC(=C1)OC(=O)NC)C(C)C
0
2-Amino-5-methoxybenzoic acid
C1COC(=O)C2=C1C=CN=C2
0
2h-Dibenzo[b,f]azepin-2-one
COC1=CC(=CC(=C1O)OC)C2=CC=CC=C2
0