Datasets:
BASF-AI
/
PubChemSMILESCanonTitlePC

Dataset card Data Studio Files
xet
Community
1
title
stringlengths
4
112
canonical_smiles
stringlengths
19
42
labels
int64
0
1
alpha-Cyclocitral
CC(C(=O)C)C(=O)OCC1=CC=CC=C1
0
1-Phenylicosane-1,3-dione
CCOC(=O)C1=CC=C(C=C1)C(C)(C)C
0
Harmol
CN1CCCCC1CCN2C3=CC=CC=C3SC4=C2C=C(C=C4)SC
0
Isocoumarin
C1CN1P(=S)(N2CC2)N3CC3
0
Glycyl-dl-norvaline
CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)O
0
Coryneine
CC(C1=CC=CC=C1)(C(=O)O)O
0
Meprylcaine
C[N+]1(CCN(CC1)C2=CC=CC=C2)C
0
Mazindol
CC1CCC2(O1)C(CCCC2(C)OC(=O)C)(C)C
0
Loxoprofen
CC1=C(C=CC=C1NC2=C(C=CC=N2)C(=O)O)C(F)(F)F
0
Tomelukast
CCCCCCCCCCCC1=CC=C(C=C1)S(=O)(=O)O
0
4-(Trifluoromethyl)phenol
CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C
0
Practolol
CC1=C(C=CC(=C1)O)[N+](=O)[O-]
0
N6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine
C(C(CCl)O[N+](=O)[O-])O[N+](=O)[O-]
0
4-Hydroxy-2',4',6'-trichlorobiphenyl
C1CN(CCN1)C2=CC=CC3=CC=CC=C32
0
Fluoromethyl 2,2-difluoro-1-(trifluoromethyl)vinyl ether
COC1=CC=CC=C1N2CCNCC2
0
Eugenyl benzoate
C1C(OC(=N1)N)C2=CC=CC=C2
0
Diazoxon
CCNCC(=O)NC1=C(C=CC=C1C)C
0
Dodecyl isobutyrate
COP(=O)(OC)OC(C(Cl)(Cl)Br)Br
0
Octahydro-2H-1-benzopyran-2-one
CCN1C=C(C(=O)C2=C1N=C(C=C2)C)C(=O)O
0
Stipitatic acid
C1CN=C(N1)CC2=CC=CC3=CC=CC=C32
0
Ruspolinone
CN(C)C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)N(C)C
0
Hydralazine
C1=CC=C(C(=C1)C(=O)N)OCC(=O)O
0
6H-DIBENZO(b,d)PYRAN-6-ONE, 2-ACETAMIDO-
C(CCC(=O)O)CC(=O)C(=O)O
0
Carisoprodol
C1=CC(=C(C(=C1)Cl)OCCNN=C(N)N)Cl
0
Edaravone
CCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1
0
Methyl tridecanoate
C1=CC=C(C=C1)C=C2C=C(OC2=O)C3=CC=CC=C3
0
Methyl nonadecanoate
CC1=CC2=C(C(=C1)O)C(=C(C(=C2)C)C(=O)C)O
0
4,4'-Azodianiline
C1=CC(=C(C(=C1)C(=O)O)O)C=O
0
Cyverine
CCC(=O)C1=CC=CC=C1O
0
Domiphen bromide
C1=CC(=CC=C1C(=O)C2=CC=C(C=C2)O)O
0
Dicyclohexylcarbodiimide
C1=CC(=C(C=C1O)O)CCN
0
Carbestrol
CC1=CC2=C(C=C1)N3CCNC4C3=C2CCC4
0
2,5-Dichlorophenol
C1=CC=C2C=C3C=CC=CC3=CC2=C1
0
Benzyl nicotinate
C1=CC(=C(C(=C1)O)C(=O)O)O
0
Isopentyl benzoate
CC1=C(C(=O)N(C(=O)N1)C(C)C)Br
0
3,5-Dihydroxyanthranilic acid
C1CC(C1)(C(=O)O)C(=O)O
0
Oxagrelate
C1C(CN(C1=O)CCC2=CC=CC=C2)C(=O)O
0
1-Chloro-2-(chlorophenylmethyl)benzene
CCCCCCCCCCCCCCCC(=O)OCCCCO
0
Dodecahedrane
CC1(C(O1)C2=CC=CC=C2)C(=O)O
0
Sodium Selenite
CC(C)(C1=CC=C(C=C1)OC)O
0
N-(3-(Dimethylamino)propyl)methacrylamide
C1=CC=C(C=C1)C(CN)O
0
6-Oxabicyclo[3.1.0]hexane-2-undecanoic acid methyl ester
C1=CC=C(C(=C1)C(=O)O)C(=O)O
0
Ala-Thr
CN1CCC=C(C1)C(=O)OCC#C
0
4'-(Chloroacetyl)acetanilide
CN1CCC=C(C1)C(=O)OC
0
2,3-Dihydroxybenzenesulfonic acid
CC1(CC2=C(O1)C(=CC=C2)OC(=O)NC)C
0
Cerulomycin
[Be+2].[O-]S(=O)(=O)[O-]
0
Undecaethylene glycol
CCCC(=O)OC(C(Cl)(Cl)Cl)P(=O)(OC)OC
0
Quazolast
C(CC(=O)O)CNCCC(=O)O
0
Chlorethoxyfos
COC1=C(C=C(C=C1)CC(=O)O)O
0
6-Phenylundecane
C(CCCCCCC(=O)O)CCCCCCC(=O)O
0
2-(Dimethoxymethyl)hept-1-enylbenzene
CC1=C2C(=CC=CC2=CC=C1)C
0
5-Chloro-1H-indole-2,3-dione
C(=O)([O-])[O-].[Fe+2]
0
Zinniol
C1=CC2=NN(C(=O)N2C=C1)CCC(=O)O
0
Propofol
C1CCN2C(=S)N(C(=O)N2C1)C3=CC=C(C=C3)Br
0
Phenylacetic Acid
CCC(C)SP(=O)(N1CCSC1=O)OCC
0
Cetiedil
CC1=CC(=NC(=N1)Cl)N(C)C
0
Guaiazulene
CCCCOC1=CC=C(C=C1)OCCCN2CCOCC2
0
3-(2-Methyl-3-furylthio)-4-heptanone
CC(=O)OC1=CC(=C(C(=C1)OC)OC)OC
0
Benzoylpas
CC(C(C1=CC=CC=C1)O)O
0
Acetylsalicylsalicylic acid
CC(CC1=CC(=CC=C1)C(F)(F)F)N
0
Apronalide
[O-]S(=O)(=O)[O-].[Mn+2]
0
Furothiazole
[O-]S(=O)(=O)[O-].[Ni+2]
0
Dodecyl decanoate
C(CCCN1C(=O)N(C1=O)CCCCCCN=C=O)CCN=C=O
0
2,2'-Dihydroxybenzophenone
C1=NC2=C(N1)C(=O)C(=C(C2=O)SCCO)SCCO
0
Octadecanal
C1CCC(=C(C#N)C(=O)N)CC1
0
Estragole
C1=C(C(=CC(=C1Cl)Cl)Cl)OCC(=O)O
0
Dibutyl succinate
C1=C(C=C(C(=C1Br)O)Br)Br
0
Citronellyl butyrate
C1=CC(=C(C=C1Cl)Cl)OCCCC(=O)O
0
2-Chloro-10H-phenothiazine-10-propanamine 5-oxide
C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])O
0
Piperonyl isobutyrate
CC1(N=C(N=C(N1C2=CC=C(C=C2)Cl)N)N)C.Cl
0
4,4'-Bipyridine
C1CN2CN3CCN(C2)CN1C3
0
Homobaldrinal
COC1=CC2=C(C(=C1)OC)C3=C(CC2)C=CC=C3O
0
2-Nitrobenzoic acid
CC1=C2CCNC(=O)C2=CC=C1
0
1-[2-(3-Methoxyphenyl)ethyl]-6-oxo-1,6-dihydropyridine-3-carboxylic acid
C1=CC=C2C(=C1)C=NC=N2
0
3-Methylbutyl octanoate
C1=CC(=C(C(=C1)Cl)[N+](=O)[O-])C2=CNC=C2Cl
0
Dicyclohexyl phthalate
CCN(CC)CCCNC1=C2C(=CC(=C1)OC)C=CC=N2
0
Naphthionic acid
C1=CC=C2C(=C1)N=C3C=CC=C(C3=N2)C(=O)N
0
Picoperine
CC(C)C1=CC=C(C=C1)C(=O)O
0
Ethyl 3-phenylpropionate
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC3OCCO3
0
Zingerone
C1=CC=C(C=C1)[C+](C2=CC=CC=C2)C3=CC=CC=C3
0
Cyclobrassinone
CCOC(=O)CC1=CC=C(C=C1)C2=CC=CC=C2
0
Butachlor
[O-][Se](=O)(=O)[O-]
0
Medetomidine Hydrochloride
CCCCCC1C(O1)CC2C(O2)CCCCCCCC(=O)O
0
Metronidazole Hydrochloride
CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)C)O
0
2-Hydroxysaclofen
CC(C(=O)C1=CC=CC=C1)N2CCCC2
0
2-Methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CC1=NC=NC2=CC=CC=C12
0
1-Phenylpyrazole
CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4(C)O)C
0
Amicarbazone
CCOP(=S)(OCC)SCSC1=C(C=CC(=C1)Cl)Cl
0
Menthol
CCOC(=O)NNC1=NN=CC2=CC=CC=C21
0
2-[2-methoxy-4-(methylthio)phenyl]-3H-imidazo[4,5-c]pyridine
CC1C(NC(=O)N1)CCCCCC(=O)O
0
DL-Pantothenic acid
C1C2=CC=CC=C2C(=O)N1
0
12-Bromododecanoic acid
CCCCCC(=O)C(=O)CCCCC
0
Fedrilate
C1=CC=C2C(=C1)NC=N2
0
Chlophedianol Hydrochloride
COP(=O)(O)OCCN=C(N)N
0
2-Methyldopamine
CN(C)CCCC1(C2=CC=CC=C2SC3=C1C=C(C=C3)OC)O
0
1-Naphthylacetylspermine
C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2I
0
Adefovir
C1=C(C(=C(N1)CN)CC(=O)O)CCC(=O)O
0
1,3-Diphenylpropane
CCCC#CC#CC=CC=CC=CC=C1C=CC(=O)O1
0
Dimorpholamine
CC1CC(CO1)(C)C2=CC=CC=C2
0
Sodium tetrachloroaurate
C(NC(=O)N)NC(=O)NCNC(=O)NCNC(=O)N
0