title
stringlengths
4
112
canonical_smiles
stringlengths
19
42
labels
int64
0
1
Homocitric acid
COC1=CC2=C(C=C1)C=C(CC2)C3=CC=C(C=C3)O
0
Benzoctamine
CCCCCCCCCCCCC(C(=O)O)N
0
Calarene
C1OC2=C(O1)C=C(C=C2)CC(CO)O
0
Azapetine
C1=CSC(=C1)C(=O)NC2=NC=C(S2)[N+](=O)[O-]
0
Isomazole
C1=CC=C2C(=C1)C(=O)C(C2=O)C3=CC=C(C=C3)Cl
0
Disoxaril
CCCOC1=CC=C(C=C1)C(=O)CCN2CCCCC2
0
Gentisyl alcohol
CC(C)CCOC(=O)C1=CC=C(C=C1)OC
0
Dyclonine
C1=CC=C(C(=C1)O)S(=O)(=O)O
0
Kenpaullone
CC(=O)OCCC(C(=O)O)N
0
p-Mentha-1(7),8(10)-dien-9-ol
C(C(=O)O)OP(=O)(O)O
0
Ractopamine
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO
0
Acetylglutamine
CCCN(CCC)C1CC2=CC=CC3=CC(=CC(=C23)C1)O
0
N-Isopropyl-N-phenyloxamic acid
C1=CC(=C(C(=C1)Cl)Cl)Cl
0
5-Henicosylbenzene-1,3-diol
C1=CC(=C(C(=C1)Cl)O)Cl
0
5-Pentacosylbenzene-1,3-diol
C(=C(Cl)Cl)(C(=C(Cl)Cl)Cl)Cl
0
1,2-Anthracenediol
CC1=C(C(=C(C(=C1C)C)C)C)C
0
Fenobucarb
C1=CC2=C(N=C1)N=CC=C2
0
Methyl pentadecanoate
C1=CC2=C(C=CC=N2)N=C1
0
11-Heneicosanol
CCCCCCCCCCC(C)CCCCCCCC
0
2-Indanone oxime
CC(C)CCCCCCCCCOC(=O)C1=C(C=CC(=C1)O)N
0
3,5-Dibromo-4-hydroxybenzoic acid
CC(C)CCCCCCCCOC(=O)C1=C(C=CC(=C1)O)N
0
Carbarsone
CC1=CC(=CC(=C1N)C)O
0
4-Amino-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
C1=CC=C(C(=C1)C(=O)OCCO)O
0
Ritiometan
C1CCNC(C1)CCOC(=O)C2=CC=CC=C2N
0
3-Hydroxy-3-methyl-2-oxopentanoic acid
C1=CC(=CC=C1C(=O)N)N
0
4-Ethylphenyl 2-thienyl ketone
C1CCC2=C(C1)N=C3CCCCC3=N2
0
Rubiadin
CC1=NC2=C(C=CC=C2O)C=C1
0
3-[3-Methoxy-4-(sulfooxy)phenyl]propanoic acid
C1=CC(=CC=C1C(=O)N)C(=O)N
0
Sodium Nitrate
CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)NO
0
1-(10-Methyl-10H-phenothiazin-2-yl)ethan-1-one
C1CN=C(N1)NC2=C(C=C(C=C2Cl)N)Cl.Cl
0
Evadol hydrochloride
CC1=CC(=C(C(=C1)OC2=CC(=CC(=C2O)O)C)O)O
0
Beryllium sulfate tetrahydrate
C(CC(C(CC(=O)O)O)N)CC(C(=O)O)N
0
Phenylmagnesium bromide
CCOC(=O)C1=CC=C(C=C1)N
0
3-Methylbutyl heptanoate
CN1C2CCC1CC(C2)OC(C3=CC=CC=C3)C4=CC=CC=C4
0
Cyclohexane, hexadecyl-
C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2
0
N-[(2-chlorophenyl)methyl]-1-[4-[[(2-chlorophenyl)methylamino]methyl]cyclohexyl]methanamine
CC1=C(N=CN1)CSCCNC(=NC)NC#N
0
5-Fluoromethylornithine
C=CC1CN2CCC1CC2C(C3=CC=NC4=CC=CC=C34)O
0
3-Acetyl-5-hydroxy-4,5-dimethyl-1-octyl-2-pyrrolone
CC(=O)C1=C(SC(=C1)Cl)Cl
0
Arsthinol
CC1=C(C(=CC=C1)C)NC(=O)CN2CCCC2
0
4-(3-Butoxy-4-methoxybenzyl)-2-imidazolidinone
CN1CC(C2=CC(=C(C=C2C1)O)O)O
0
Rolipram
CCOC1=CC=C(C=C1)C(C)(C)CO
0
Ropinirole
CN1CCN(CC1)C2=NC3=CC=CC=C3CC4=CC=CC=C42
0
(-)-Neplanocin A
CCCN(CCC)CCC1=CC(=C(C=C1)O)O
0
Anhydrolycorinone
C1=CC=[N+](C(=C1)SSC2=CC=CC=[N+]2[O-])[O-]
0
2,4,4,6-Tetramethyl-1,4-dihydropyridine-3,5-dicarbonitrile
CCN(CC)C(=S)SSC(=S)N(CC)CC
0
3-Acetoxyindole
CC(C1=CC(=CC=C1)C(=O)C2=CC=CC=C2)C(=O)O
0
2-Eicosanol
CN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C
0
Xanthyletin
CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)C
0
2,6-Dimethoxy-4-methylphenol
C1=CC=C2C(=C1)C=CC3=CC4=CC=CC=C4C=C32
0
3-{[(Pyridin-4-yl)methyl]carbamoyl}prop-2-enoic acid
C1=CC=C2C(=C1)C(=CC=[N+]2[O-])[N+](=O)[O-]
0
Pifithrin-Beta
CCCCCCCCCCCCCCCC[N+](C)(C)C.[Br-]
0
5-(4-Hydroxy-3-methoxyphenyl)pentanoic acid
CC(C)(C(Cl)(Cl)Cl)O
0
Allyl 10-undecenoate
B1(OCC(O1)COC2=CC=C(C=C2)C)C3=CC=CC=C3
0
Anserinone A
C1=CC(=CC=C1C2=C(C(=C(C=C2)Cl)Cl)Cl)Cl
0
2-Hydroxy-2-(hydroxymethyl)cyclopent-4-ene-1,3-dione
CCC(=O)N(C1=CC=CC=C1)C2(CCNCC2)COC
0
3-(4-hydroxy-5-oxo-3-phenyl-2H-furan-2-yl)propanoic acid
CC1CCC2=C1CC3(CCC2C)C(O3)(C)C
0
Decyl butyrate
CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN2CC3CCCC3C2
0
Undecyl 2-methylpropanoate
CCC1(CCC(=O)NC1=O)C2=CC=CC=C2
0
Dihydrojasmone lactone
CN1C2=CC=CC=C2C(=O)N(C3=CC=CC=C31)CCN(C)C
0
3-(2,5-Dimethoxyphenyl)propionic acid
COC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2O)O
0
Caramiphen
C1COC2=C(O1)C=CC(=C2)CN=C(N)N
0
Phencyclidine
CCCCCCCCCCCCCCCC(=O)OCCCC
0
Ethoheptazine
CCCCCCCCCCCCCCCCCC(=O)OCC
0
Butethal
CCCCCCCCCCCCCCCCCC[N+](C)(C)C.[Cl-]
0
Butyl benzoate
CCC(=O)C1=CC2=C(C(=C1)OC)OCO2
0
Acephenanthrylene
CCCCCCCCCCCCCCCCCCCCCCCCCO
0
Imolamine
CCCCOC(=O)C1=CC=CC=C1C(=O)OCC2=CC=CC=C2
0
Iocetamic Acid
C1=CC(=CC=C1C(=N)N)NN=NC2=CC=C(C=C2)C(=N)N
0
Dichlorophenarsine
CNC(=NC)NCC1=CC=CC=C1
0
4'-Hydroxyflavanone
COC1=CN=C(N=C1)NS(=O)(=O)C2=CC=C(C=C2)N
0
5,6,7,8-Tetrahydro-2-naphthol
C1CC2=CC=CC=C2C3=NN=C(C=C3C1)NCCN4CCOCC4
0
(1-Hydroxycyclohexyl)acetic acid
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC
0
5-(4-Piperidyl)isoxazol-3-ol
C1C2=CC=CC=C2C3=C1C=C(C=C3)O
0
Buthionine sulfoximine
C1=CC(=CC=C1C=O)[N+](=O)[O-]
0
Bis(4-isocyanatocyclohexyl)methane
C1=CC(=O)OC1CC(=O)O
0
Tritiozine
CCC1=NC(=CC(=N1)OP(=S)(OC)OC)OCC
0
Cloranolol
CCCCN(CCCC(=O)O)N=O
0
Leonurine
C1CCC(CC1)(C2=CC=CC=C2)C(=O)OCCN3CCOCC3
0
Grevillol
CCCCOC(=O)CC(CC(=O)OCCCC)(C(=O)OCCCC)O
0
2-Aminoacetophenone
CC(=O)C(C1=CC=CC=C1)O
0
Benzoyl cyanide
CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)O)O)O)O
0
5-Nitrouracil
CCOC(=O)NCC(C)(C)CNC(=O)OCC
0
5-Methoxyindole-2-carboxylic acid
C(CCC(=O)O)CC(CCS)S
0
2-Acetyl-6-methylpyridine
C(C(C(=O)O)N)C(=O)O
0
Herierin IV
CC(C)CCCCCCCCCCCCCCCO
0
Sodium Dithionite
C=C(C(=O)O)OP(=O)(O)O
0
5-(6-Amino-2-chloro-9-purinyl)-4-fluoro-2-(hydroxymethyl)-3-oxolanol
CC(C(C(=O)O)N)OP(=O)(O)O
0
Parbendazole
CC(=CC(=O)C=C(C)C)C
0
Chlorfenprop-methyl
CCN(CC)CC(=O)NC1=C(C=CC=C1C(=O)OC)C
0
1-Triacontanol
C1=CC=C2C(=C1)C(=O)N(C2=O)SC(Cl)(Cl)Cl
0
Ethyl phenyl sulfone
C1=CC=C(C=C1)OC(=O)C2=C(C=C(C=C2)N)O
0
Benzoxazole
C1=CC=C(C=C1)[Sn+](C2=CC=CC=C2)C3=CC=CC=C3
0
Azulene
CC(=C)C1CCC2(C(C1)O2)C
0
Cetyl stearate
CC1=CC(=C(C=C1)N=NC2=C(C=CC3=CC=CC=C32)O)C
0
Salicylamide
CC1(C2CCC(C2)C1=O)C
0
3,5a,9-Trimethyl-3a,5,5a,9b-tetrahydronaphtho[1,2-b]furan-2,8(3H,4H)-dione
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)O
0
Orphenadrine
CCOP(=S)(OCC)SCSC(C)(C)C
0
Bamipine
C1=C(C(=O)C(=CC1=O)Cl)Cl
0
Dipiproverine
C1=C(C=NC=C1O)C(=O)O
0
3-Ethylacetophenone
CCCC(=O)C[N+](C)(C)C
0