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 |