title
stringlengths 4
112
| canonical_smiles
stringlengths 19
42
| labels
int64 0
1
|
|---|---|---|
Chlorpheniramine | CN(C)CCN(CC1=CC=CC=C1)C2=CC=CC=N2 | 0 |
9-(Tetrahydrofuran-2-yl)-9h-purin-6-amine | CNC1=CC=CC=C1C2=CC3=C(C=C2CO)OCO3 | 0 |
Hexahydrophthalic anhydride | C1CCC(CC1)(C2=CC=C(C=C2)O)C3=CC=C(C=C3)O | 0 |
4-Nitroimidazole | CCCCOCCOC(=O)C1=CC=CC=C1C(=O)OCCOCCCC | 0 |
Tizanidine | C1=CC=C2C=C(C=CC2=C1)C(=O)N | 0 |
5-Isopropyl-1-ethoxymethyl-6-(phenylthio)uracil | CC1=CC2=C(N1)C=CC=C2OCC(CNC(C)C)O | 0 |
Decimemide | COC1=CC(=C(C=C1C=O)OC)OC | 0 |
Ipronidazole | CC(=O)N(C1=CC=C(C=C1)C2=CC=CC=C2)O | 0 |
Endralazine | CNC(=O)C1=CC=CC=C1N | 0 |
1,7-Dimethylnaphthalene | CCNCC.C1=CC(=C(C=C1O)S(=O)(=O)O)O | 0 |
Betaxolol | CC1=CC2=C(C(=CC=C2)O)NC1=O | 0 |
Bethanechol | CC(C)CCN(C(C)C(=O)C)N=O | 0 |
Bifemelane | C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N | 0 |
Bisoprolol | CC(=O)OCC[N+](C)(C)C.[Cl-] | 0 |
Bretylium | CC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN(C)C | 0 |
Sulfopyruvate | CC1=C2C(=CC=C(C2=CC=C1)C)C | 0 |
Dopachrome | O=[Mo]1(=O)O[Mo](=O)(=O)O[Mo](=O)(=O)O1 | 0 |
4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanol | CC(=O)C1=C(C=C(C=C1O)O)O | 0 |
2-methoxy-N-[2-(methylthio)phenyl]benzamide | C1=CC=C2C(=C1)N=C(S2)SSC3=NC4=CC=CC=C4S3 | 0 |
Phospholactic acid | CN(C(=O)C(F)(F)F)[Si](C)(C)C | 0 |
Hexaethylene glycol monophosphate | CCCCCCCCCCCCCN1CC(OC(C1)C)C | 0 |
2-Methylchrysene | CC(C1=CC=CC=C1)NC(=O)C=CC(=O)O | 0 |
2,5,8,11,14,17-Hexaoxanonadecan-19-ol | CC(=O)OCC1=CC(=C(C=C1)OC)OC | 0 |
4-Amino-2-chloro-5-fluoropyrimidine | CCCCCCCOC(=O)C1=CC=C(C=C1)O | 0 |
5-Pyridoxic acid | CN(C)S(=O)(=O)N(C1=CC=CC=C1)SC(F)(Cl)Cl | 0 |
Pimeclone | CC1C2C3CC(O1)OC2OC=C3C(=O)OC | 0 |
Morzid | CCCCCCC(=O)CCCCCCCCCCC(=O)O | 0 |
Tricyclazole | CC1=CC(=CC(=C1CC2=NCCN2)C)C(C)(C)C | 0 |
N-Phenyl-1-naphthylamine | C1=CC=C2C(=C1)C(=O)N3C4=CC=CC=C4C(=O)C3=N2 | 0 |
Pentamethonium bromide | CC1=C(C(=CC(=C1Cl)O)O)Cl | 0 |
Pentamethonium | CC(CC(=O)CC1(CCC(O1)C2=COC=C2)C)CO | 0 |
N(2)-phenylacetylglutamine | CCCC(=O)OCC1=CC=CC=C1 | 0 |
5-Bromoisatin | CC1=CN(C(=O)C=C1)C2=CC=CC=C2 | 0 |
Diethylene glycol diacetate | CCOC1=NC(=NS1)C(Cl)(Cl)Cl | 0 |
Magnolol | CN1CCC(C1)CN2C3=CC=CC=C3SC4=CC=CC=C42 | 0 |
2-(Trifluoromethyl)benzoic acid | CN(C)CCCN1C2=CC=CC=C2SC3=C1N=CC=C3 | 0 |
Aspidinol | CCCCCC(C(C=CC(CCCCCCCC(=O)O)O)O)O | 0 |
Aloe emodin anthrone | CC(C(=O)O)NC(=O)C(CC1=CNC2=CC=CC=C21)N | 0 |
Ethylisopropylamiloride | CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)O)O | 0 |
Diethyl malate | CC1=CC2=C(C=C1)C(=O)C3=CC=CC=C3C2=O | 0 |
Disodium hydrogen phosphate | C1=CC2=C(C=C1O)C(=O)C3=C(C2=O)C=C(C=C3)O | 0 |
1,5-Methano-8H-pyrido[1,2-a][1,5]diazocin-8-one, 1,2,3,4,5,6-hexahydro-, (1R)- | C1=CC=C(C=C1)CC(=O)N | 0 |
2,5-Bis[(iodomercuri)methyl]-p-dioxane | CCC(=O)C1=CC=C(O1)C | 0 |
Methyl 3,4,5-trihydroxycyclohexene-1-carboxylate | CC1=C(S(=O)(=O)CCS1(=O)=O)C | 0 |
Ancymidol | CC(C)OP(=O)(OC(C)C)SCC1=CC=CC=C1 | 0 |
10,13-Dimethyl-11-docosyne-10,13-diol | CC(C)C1=NC2=CC=CC=C2N1 | 0 |
Aminopromazine | C(CC(=O)O)C(=O)C(C(=O)O)O | 0 |
Diheptyl phthalate | B(C1=CC=C(C=C1)F)(O)O | 0 |
Pyridinitril | CC1=C(C=C(C=C1O)O)O | 0 |
2-Aminopurine | CC(C1=C2C(=CC=C1)N=C3C(=N2)C=CC=C3C(=O)O)O | 0 |
Thiofentanyl | CC(C)(C)C1=NN=C(N(C1=O)N)SC | 0 |
6-Benzylaminopurine | CCCCC(CC)COC(=O)C1=CC=C(C=C1)N(C)C | 0 |
3-Aminobenzamide | CCCOC(=O)C1=C(C(=C(S1)C(=O)OCCC)O)O | 0 |
6-Chloroindole | C1=CC=C2C(=C1)C=CC(=O)N2 | 0 |
Meglutol | CCN(CC)C(=O)C1=CC=CC=C1C(=O)N(CC)CC | 0 |
3-Hydroxybenzylhydrazine | C1=C(C=C(C(=C1O)C(=O)O)O)O | 0 |
4-(2-Aminoethyl)-2-methoxyphenol | CCCCC(CN1C=NC=N1)(C2=C(C=C(C=C2)Cl)Cl)O | 0 |
Nimustine | CC(C)NCC(COC1=CC=C(C=C1)CCOC)O | 0 |
4,5,6,7-Tetrahydro-2-benzothiophene-1-carboxylic acid | C1=CC=C2C3C(O3)C(C(C2=C1)O)O | 0 |
Methyl tetradecanoate | CC(C)CC1=NC=CN=C1OC | 0 |
Octadecanamide | CC1(C2CCC(=O)C1C2)C | 0 |
N-Methylhippuric acid | C1=C(C(=C(C(=C1Cl)Cl)O)O)Cl | 0 |
Allylmalonic acid | C1=CC(=C(C(=C1Cl)O)O)Cl | 0 |
Fensulfothion | C1=CC2=C(C(=C(C=C2Cl)I)O)N=C1 | 0 |
Tris(2-chloroethyl) phosphate | C1=CC(=CC=C1CN=C(N)SCCCC2=CN=CN2)Cl | 0 |
6-Methoxy-alpha-pyrufuran | CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)N(C)C.Cl | 0 |
2,8-Dihydroxy-3,4,7-trimethoxydibenzofuran | CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)[N+](C)(C)C | 0 |
Hexestrol | C1=CC2=NN=C(N2C=C1)CC3=NN=C4N3C=CC=C4 | 0 |
Schinifoline | Cl[Mo](Cl)(Cl)(Cl)Cl | 0 |
3-Heptyldihydro-5-methyl-2(3H)-furanone | C1=CC(=CC=C1C(=O)NCC(=O)O)O | 0 |
Octyltrimethylammonium | CC1=CC=C(C=C1)C(CCN(C)C)C2=CC=CC=C2 | 0 |
4-Ethylresorcinol | CN(C)C(=O)OCC1COC2=CC=CC=C2O1 | 0 |
Luzindole | OP(=O)([O-])[O-].[Ca+2] | 0 |
2,6-Dimethylnaphthalene | CCOC(=O)CCC1=CC=CO1 | 0 |
2-Naphthylacetic acid | CCCCCCC1CC(CO1)OC(=O)C | 0 |
Mirtazapine | CC(=CCC1C(O1)(C)C2(C(C(=O)CCC23CO3)OC)O)C | 0 |
Mitotane | CCCCNC1=NC2=CC=CC=C2N1 | 0 |
Depsidone | CC1CCCC(C1)(CC(=O)O)CC(=O)O | 0 |
Lamtidine | CC(C)(C)N1CCC(CC1)(C2=CC=CC=C2)C3=CC=CC=C3 | 0 |
4-Chlorophenoxyacetic acid | C1=CC(=CC=C1NCC(=O)N)[As](=O)(O)O | 0 |
N-Methyltryptamine | CC(C)(C1=CC=CC=C1)O | 0 |
1,4-Dihydroxy-2-methylanthraquinone | CC(C)(C1=CN=CC=C1)C(C2=CN=CC=C2)O | 0 |
Butyl 2-ethylhexyl phthalate | CCCNC(C)(C)COC(=O)C1=CC=CC=C1.Cl | 0 |
1-Naphthalenesulfonic acid | C1=CC(=O)C=CC1=NC2=CC(=C(C(=C2)Cl)O)Cl | 0 |
N-(3-Hydroxypropyl)phthalimide | CC1(CC(=O)C2=C(O1)C=C3C(=C2)C=CC(=O)O3)C | 0 |
3'-O-Methylbatatasin III | C1=CC=C(C=C1)C(C#N)N | 0 |
3-(4-Hydroxy-3,5-diiodophenyl)lactic acid | CN(C)C1=CC=C(C=C1)CC2=CC=C(C=C2)N(C)C | 0 |
2-Hydroxytricosanoic acid | CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCl | 0 |
Tyramine O-sulfate | C1=CC2=C(C=C1Cl)NC(=CC2=O)C(=O)O | 0 |
Ethofumesate | C1=CC(=C(C=C1O)Cl)O | 0 |
Ripazepam | C(C(=CC(=O)O)C(=O)O)C(=O)O | 0 |
Allyl cyclohexanebutyrate | C(C(=O)O)C(CC(=O)O)(C(=O)O)O | 0 |
Citronellyl valerate | C1=CC=C2C(=C1)C=CC(=O)O2 | 0 |
Bis (2-Carboxyethylgermanium)sesquioxide | CC1=CCC(CC1)(C(C)C)O | 0 |
2-Naphthyl dihydrogen phosphate | C[N+](C)(C)CCOP(=O)([O-])OCC(CO)O | 0 |
2-Butyl-1H-benzimidazole | C1=CC=C(C(=C1)C(=O)O)O | 0 |
Thiarubrine B | C1=CC(=CC=C1C(=O)C(=O)O)O | 0 |
2,2-Dimethylglutaric acid | CC(CC1=CC=CC=C1)C2=CC=CC=C2 | 0 |
Dodecanedioic acid | CN(C)CCN1C(=O)CC(SC2=CC=CC=C21)C3=CC=CC=C3 | 0 |
2,3,5-Trimethylphenol | CC1=C(C(=O)N(C(=O)N1)C(C)(C)C)Cl | 0 |
Subsets and Splits