title
stringlengths 4
112
| canonical_smiles
stringlengths 19
42
| labels
int64 0
1
|
|---|---|---|
Styramate
|
C1=CC=C(C=C1)C(COC(=O)N)O
| 1 |
3',4'-Difluoroacetophenone
|
CC(=O)C1=CC(=C(C=C1)F)F
| 1 |
Altretamine
|
CN(C)C1=NC(=NC(=N1)N(C)C)N(C)C
| 1 |
Fotemustine
|
CCOP(=O)(C(C)NC(=O)N(CCCl)N=O)OCC
| 1 |
beta-Terpineol
|
CC1(CCC2=C(O1)C(=O)C3=C(C2=O)C=CC=C3OC)C
| 0 |
Sulfadoxine
|
CC1=CC2=C(C(=C(C=C2C(C)C)O)C=O)C(=O)C1=O
| 0 |
3-Methylfluoranthene
|
C1=CC=C2C(=C1)C3=CC=CC4=C3C(=CC=C4)C2=O
| 0 |
2-Phenyl-1,3-dioxolane-4-methanol
|
CC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)N
| 0 |
1-Methylisoquinoline
|
CN1CCC2=CC3=C(C(=C2C1O)OC)OCO3
| 0 |
1-Methylfluorene
|
CC1=CC(=O)C2=C(O1)C=C3C(=C2OC)C=CO3
| 0 |
Oxacyclotetradecan-2-one
|
CC1=NC=C(C(=C1O)C(=O)O)CO
| 0 |
Methyl heptadecanoate
|
C1=CC2=C3C(=C1)C(=O)C(=O)C3=CC=C2
| 0 |
7-Methyloctyl hydrogen sulfate
|
COC1=CC2=C(CC(CC2)C3=CC=CC(=O)N3)C=C1
| 0 |
Buramate
|
C1=C(C=C(C(=C1Cl)Cl)Cl)C(=O)O
| 0 |
Benzyl sulfate
|
C1=CC(=C(C=C1C(=O)O)Cl)Cl
| 0 |
Tertatolol
|
C1=CC=C(C=C1)C#CC2=CC=CC=C2
| 0 |
2,6-Dimethylbenzoic acid
|
CN(C)C(=O)NC1=C(C(=CC=C1)Cl)Cl
| 0 |
Tetrabromophthalic anhydride
|
COC1=CC=C(C=C1)C2=COC3=CC=CC=C3C2=O
| 0 |
2-(4-Phenylphenoxy)propanoic acid
|
CCCCCCCC(CCCC(=O)OCC(CO)O)O
| 0 |
Methyl 3-cyanobenzoate
|
CCCCCCCCCCCCCCCCCCCCCCC=C
| 0 |
Sulfamethoxypyridazine
|
CCCCC(CC)COC(=O)C=C
| 0 |
Sulfamonomethoxine
|
C1=CC(=CC=C1CSC2=CC=C(C=C2)Cl)Cl
| 0 |
Sulfapyridine
|
COC(=O)CCC1=CC=CC=C1
| 0 |
Foscavir
|
C1=CC=C(C=C1)NCC(CO)O
| 0 |
Fosfosal
|
CC(C)NCC(COC1=CC=C(C2=CC=CC=C21)O)O
| 0 |
1-Deoxy-d-glucitol
|
CC1CCC(=C(C)C)C(=O)C1
| 0 |
Furafylline
|
CC(=O)OCCC1=CC=CC=C1
| 0 |
Furegrelate
|
C1=CC=C(C=C1)CNCC2=CC=CC=C2
| 0 |
Fusaric acid
|
CCCC(=O)OCCC1=CC=CC=C1
| 0 |
Benzene, (1-methyldecyl)-
|
CCN(CC)C(=O)C1=CN=CC=C1
| 0 |
Dicamba-olamine
|
C1=CC2=C(C=CO2)C3=C1C=CC(=O)O3
| 0 |
Medrylamine
|
C1CN2CC3=CC=CC=C3CC2C4=CC=CC=C41
| 0 |
3-Methoxybenzoic acid
|
C1=CC=C(C=C1)C=CC(=O)NCC(=O)O
| 0 |
4-Bromobenzoic acid
|
CCOC1=CC=C(C=C1)NC(=O)CN
| 0 |
5-Hydroxyflavone
|
CCCS(=O)CC(C(=O)O)N
| 0 |
3-Indolinone
|
C1=CC=C(C=C1)C(=O)C2=CC=NC=C2
| 0 |
Amobarbital
|
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCN(C)C
| 0 |
2-Pyridin-4-yl-1,3-benzothiazole
|
C1COCCOC2=CC=CC=C2OCCOCCO1
| 0 |
6-Chloro-2,3-dimethylquinoxaline
|
CCOC(=O)CC1=CC=C(C=C1)OC
| 0 |
2-Acetamido-2-(hydroxymethyl)propanedioic acid diethyl ester
|
C1=CC(=CC=C1C2=CC=C(C=C2)Cl)O
| 0 |
Crinasiadine
|
C1=NC2=NC(=O)NC(=C2N1)N
| 0 |
9-Octadecynoic acid
|
CC(CC1=CC=CC=C1)N=CC(Cl)(Cl)Cl
| 0 |
2,5-Dimethoxybenzaldehyde
|
C1=CC=C(C=C1)NC(=O)NN
| 0 |
4-Methoxybenzenesulfonohydrazide
|
CC(=C)C1=CC2=CC(=C(C=C2O1)OC)C(=O)C
| 0 |
3,4-Dihydroxybenzyl alcohol
|
CC1=C(C=CC(=C1Cl)O)NC2=CC=CC=C2C(=O)O
| 0 |
2-tert-Butyl-4-methoxyphenol
|
C1=CC=C2C(=C1)C=CC3=C2C4C(O4)C=C3
| 0 |
2,4-Dinitrotoluene
|
C1=CC=C2C(=C1)C=CC3=C2C=CC4C3O4
| 0 |
Ethyl vanillin
|
COC1=CC(=CC(=C1)N)OC
| 0 |
Isobutyl 4-hydroxybenzoate
|
COC1=C(C=C(C=C1)N)N
| 0 |
Tybamate
|
CC1=CC2=C(C=C1)N=CN2
| 0 |
Tridihexethyl
|
C1C(=O)CC2=CC=CC=C21
| 0 |
Hexadec-2-enamide
|
CC(=O)NC1=CC=CC=C1O
| 0 |
Russian VX
|
CSC1=NC2=CC=CC=C2S1
| 0 |
4-(Hydroxymethyl)-7-methoxy-6-methyl-3H-2-benzofuran-1-one
|
C1=CC(=C(C=C1N)Cl)N
| 0 |
Resorufin
|
C1=CC=C2C(=C1)C3=C(N2)C=CN=C3
| 0 |
Deoxyfructosazine
|
C1C2=C(C3=CC=CC=C31)C(=C(C=C2)O)O
| 0 |
Octhilinone
|
C1(=C(C(=C(C(=C1F)F)F)F)F)F
| 0 |
Sodium selenate
|
CC(CCCCCCCCCC(=O)O)O
| 0 |
3-Carene
|
CC1=NN=C(S1)N2C=CC=C2
| 0 |
Sodium tungstate
|
CC(=CC(=O)NCC(=O)O)C
| 0 |
Butofilolol
|
COC1=CC2=C(C=C1)NC=C2CC(=O)O
| 0 |
12-Hydroxystearic acid
|
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)NC3=CC=CC=C3
| 0 |
Dipropyl adipate
|
COC1=CC(=CC2=C1NC3=CC=CC=C32)CO
| 0 |
Phenyl dihydrogen phosphate
|
CC1(C2CCC1(C(=O)C2=O)C)C
| 0 |
Trimethylhydroquinone
|
CC1=CC(=O)OC2=C1C=CC(=C2)OS(=O)(=O)O
| 0 |
Pentamethylbenzene
|
CC1=CC(=C(C(=C1C(=O)OC)O)C)O
| 0 |
5-Hydroxypyrazinamide
|
CC(C(=O)NC(CC(=O)O)C(=O)O)N
| 0 |
Disulfuric acid
|
C1=C(SC(=C1)C2=CC=C(O2)C3=CC=C(S3)CO)CO
| 0 |
Glyceryl 1,2-Dinitrate
|
C1=CC=C2C(=C1)NC(=N2)C3=NC4=CC=CC=C4S3
| 0 |
2-Amino-3-[[5-(2-amino-2-carboxyethyl)-2,3-dihydroxyphenyl]thio]propionic acid
|
C1CC2C(=O)NC(C(=O)N2C1)CC3=CC=C(C=C3)O
| 0 |
Dichromic acid
|
CC(C)([N+](=O)[O-])Cl
| 0 |
Mecarphon
|
O.O.O.O.O.O.[Mg+2].[Cl-].[Cl-]
| 0 |
2H-Pyran-2-one, 4-methoxy-6-(2-phenylethyl)-
|
CC(=O)C1=CC(=C(C=C1)OC)OC
| 0 |
2'-Hydroxy-1,1'-biphenyl-2-sulfinic acid
|
C1=CC=C(C=C1)CCC2=CC(=O)C3=CC=CC=C3O2
| 0 |
3-((Imino((2,2,2-trifluoroethyl)amino)methyl)amino)-1H-pyrazole-1-pentanamide
|
CCCCCCCCCC(=O)NC(CN1CCOCC1)C(C2=CC=CC=C2)O
| 0 |
Repandiol
|
C1=CC=C(C=C1)CC(CS)C(=O)NCC(=O)O
| 0 |
10-Oxoundecanoic acid
|
CN(C)C1=NC=NC2=C1NC=N2
| 0 |
alpha-Ketoglutarate
|
CN(C)C1=CC=C(C=C1)C=C2C3=CC=CC=C3NC2=O
| 0 |
2-Aminonicotinic acid
|
COC1=C(C(=O)C2=CC=CC=C2C1=O)OC
| 0 |
2,3-Benzofluorene
|
CCCCCCCCCCCC[N+](C)(C)CCOC1=CC=CC=C1
| 0 |
Phthalazine
|
CC1C(C(C(O1)N2C=C(C(=O)NC2=O)F)O)O
| 0 |
1,7-Naphthyridine
|
CCN(CC)CCOC(=O)C(C1CCCCC1)C2=CC=CC=C2
| 0 |
Disul
|
CC1=CC=C(N1C2=CC=C(C=C2)C(=O)O)C3=CC=CC=C3
| 0 |
4-[2,2-Dichloro-1-(4-methoxyphenyl)ethenyl]phenol
|
CC(C)NC1=NC(=O)NC(=O)N1
| 0 |
Piperophos
|
C1=CC(=C(C(=C1)O)[N+](=O)[O-])[N+](=O)[O-]
| 0 |
2,6-Diisopropylnaphthalene
|
C1=C(C(=O)NC(=O)N1)N(CCCl)CCCl
| 0 |
1,3-Dimethylimidazolium iodide
|
C1=CC=C2C(=C1)C=CC=C2C=O
| 0 |
2-(Methoxycarbonyl)benzoic acid
|
C1=CC(=O)OC2=CC3=C(C=CO3)C=C21
| 0 |
Triethylenephosphoramide
|
CCCC[Sn](CCCC)(CCCC)Cl
| 0 |
Propallylonal
|
C(C(C(=O)O)N)[Se][Se]CC(C(=O)O)N
| 0 |
3-Thujanone
|
COC1=C(C(=CC=C1)OC)C(=O)O
| 0 |
Magnesium Carbonate
|
C(CCCCNC(=O)C(Cl)Cl)CCCNC(=O)C(Cl)Cl
| 0 |
Sulfacarbamide
|
CC(C12CC3CC(C1)CC(C3)C2)N.Cl
| 0 |
3-Pinanone
|
CCCCCCCCCCCCS(=O)(=O)O
| 0 |
Moxonidine
|
C(CC(C(=O)NC(CCCN=C(N)N)C(=O)O)N)CN=C(N)N
| 0 |
1,3a,8-Trimethyl-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indol-5-yl methylcarbamate
|
C(C(C(=O)NCC(=O)O)N)SSCC(C(=O)NCC(=O)O)N
| 0 |
3-hydroxy-2-methylquinolin-4(1H)-one
|
C[N+](C)(C)CCOC(=O)N.[Cl-]
| 0 |
Quinoline-3,4-diol
|
CCC1(C(=O)NC(=O)NC1=O)C2=CCCCC2
| 0 |
6-Chlorobenzene-1,2,4-triol
|
C1CNP(=O)(OC1)N(CCCl)CCCl.O
| 0 |
Phenylphosphonic acid
|
CC(C1=CC=C(C=C1)N2CC3=CC=CC=C3C2=O)C(=O)O
| 0 |
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