title
stringlengths 4
112
| canonical_smiles
stringlengths 19
42
| labels
int64 0
1
|
|---|---|---|
2,5-Diphenylfuran | CNC1=CC=CC=C1C(=O)OC | 0 |
2-Methylbutyrylglycine | CC1(C2CCC(C2)C1=C)C | 0 |
1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine N-oxide | CC(C)(C(C)(C1=CC=C(C=C1)Cl)O)O | 0 |
Differanisole A | CC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O | 0 |
N-Acetoxy-IQ | CC(C1=CC=C(C=C1)Cl)(C2=CC=C(C=C2)Cl)O | 0 |
Dimethyl 2-(3-oxocyclohexyl)propanedioate | CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)COC | 0 |
2,2,5,5-Tetramethyl-3-pyrroline-3-carboxamide | CC(=O)O.C1=CC(=CC=C1CN)S(=O)(=O)N | 0 |
N(2)-methylharmine | CCOC(=O)C1=CC(=CC=C1)N | 0 |
Etacelasil | C=CCOC(=O)C1=CC=CC=C1 | 0 |
Fluoroimide | [O-][Cr](=O)(=O)[O-] | 0 |
Parathion | COC1=C(C=C(C=C1)CCC(CCCN=CN)N=CN)OC | 0 |
Pentachlorophenol | C1=CC=C2C(=C1)C=CC3=C2C=C(N3)C(=O)O | 0 |
Ametryn | CC(C)CCCCCCCCCCCCNC(=O)C | 0 |
2-Methylfluoranthene | COC1=CC(=C(C(=C1)O)C(=O)CCC2=CC=C(C=C2)O)O | 0 |
5-Methoxy-dl-tryptophan | CCCCCCCCCCCCCCCC[N+](C)(C)C1CCCCC1O | 0 |
Ethyl tridecanoate | CC1=CCC(CC1)C(C)CC=O | 0 |
2,6-Diisopropyl-3-methylphenol | CCCCCCCCCCCC1CCCC(=O)O1 | 0 |
Clidanac | CC1CCCC(C1CCC(=O)C)(C)C | 0 |
3-methylquinolin-2(1H)-one | CC(C)CCOC(=O)CC(=O)C | 0 |
5-Oxooctadecanoic acid | C1=CC(=CC=C1C(CN)CS(=O)(=O)O)Cl | 0 |
Ammonium oxalate | CN1C2=CC=CC=C2SC3=C1C=C(C=C3)CC(=O)O | 0 |
Oxacyclohexadecan-2-one | CC1=CC2=C(C=C1S(=O)(=O)N)S(=O)(=O)CCC2 | 0 |
Monochlorobimane | CN1CCCC(C1)CC2C3=CC=CC=C3SC4=CC=CC=C24 | 0 |
Tetradecylthioacetic acid | CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC)N)Cl | 0 |
N-(4,6-diaminopyrimidin-5-yl)formamide | CCC1=CC=CC(=C1N(C(C)COC)C(=O)CCl)C | 0 |
Dibromobimane | C1=C(C=C(C2=C1NC(=CC2=O)C(=O)O)Cl)Cl | 0 |
Fonofos | COC1=CC=C(C=C1)[N+](=O)[O-] | 0 |
Diphenyl sulfoxide | CC(=O)C1=CC=C(C=C1)[N+](=O)[O-] | 0 |
1,6,7-Trimethylnaphthalene | CC(C)(C)NCC(COC1=CC=CC=C1OCC2CCCO2)O.Cl | 0 |
1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carbaldehyde | COC1=CC(=C2C(=C1)C=CC3=CC(=C(C=C32)O)OC)OC | 0 |
2-(Phenylsulfanyl)-N-(propan-2-yl)benzamide | CC(=O)N(C1=CC2=C(C=C1)C3=CC=CC=C3C2)O | 0 |
2-Amino-6-fluorobenzothiazole | CC(=O)NC1=CC2=C(C=C1)C3=CC=CC=C3C2 | 0 |
3-Acetyl-2,4-dimethylpyrrole | C1=CC=C(C=C1)C2=CC=C(C=C2)O | 0 |
2-Chloro-6-(1,4-thiazinan-4-yl)benzonitrile | C1CCC(C1)C2=CC=CC=C2O | 0 |
5-Diazouracil | CN1C(=O)C2=C(NC1=O)N=CN2 | 0 |
2-Methyl-1-(2,4,6-trihydroxyphenyl)butan-1-one | CCC1=C(C=CC(=C1)O)C | 0 |
Imidazo[2,1-b]thiazole, 3-(4-chlorophenyl)-5,6-dihydro-, monohydrobromide | CCOC(=O)C1=C(C=C(C=C1C)OC)O | 0 |
1,2,3,4,5,6-Hexabromocyclohexane | C1=CC=C(C(=C1)C=O)O | 0 |
2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1,3-dicarboxylic acid | CNCCC1=CNC2=C1C(=CC=C2)OP(=O)(O)O | 0 |
1-Hydroxyphenanthrene | CC1(C2CC(=O)OC1(CC2=O)C)C | 0 |
1-Benzyl-1,2,3,4-tetrahydroisoquinoline | CCCCCOC(=O)C1=CC=CC=C1 | 0 |
Adiphenine | CC1=CC2=CC=CC=C2C=C1C | 0 |
Docosa-7,10,13,16-tetraenoic acid | C1=CC=C2C=C(C=CC2=C1)[N+](=O)[O-] | 0 |
Afloqualone | CC1=CC2=C(C=C1)C=CC(=C2)C | 0 |
Tyrphostin AG 1024 | C(=O)([O-])[O-].[K+].[K+] | 0 |
Remacemide | C[CH2-].[Mg+2].[Cl-] | 0 |
Esmolol | C1=CC=C(C(=C1)C=O)[N+](=O)[O-] | 0 |
Prinomide | COC1=CC=CC=C1OC(=O)OC2=CC=CC=C2OC | 0 |
2-Ethylpentanedioic acid | C1=CC2=C(C=C1C(=O)O)C(=O)OC2=O | 0 |
3-(4-Hydroxyphenyl)propionic acid | CC(C)CC1=CC=C(C=C1)C(C)C(=O)O | 0 |
DL-Methionine sulfone | CC1=CN(C(=O)NC1=O)C | 0 |
Heptadecyl acetate | C1CCC2=C(C1)C(=O)C3=CC=CC=C3N2 | 0 |
Octadecyl acetate | COC1=CC(=CC(=C1O)OC)O | 0 |
Triuret | CC(C)CCCC(C)CCOC(=O)C | 0 |
Cytosine glycol | CC1CCC(CC1OC(=O)C)C(=C)C | 0 |
4-((2-Hydroxyethoxy)carbonyl)benzoic acid | CCN(CC)C1=CC2=C(C=C1)C(=CC(=O)O2)C(F)(F)F | 0 |
2-(Diphenylmethoxy)-N-methylethylamine | CC1CC(=O)CC(C1=O)(C)C | 0 |
N-formyl-p-(methoxy)-styrylamine | CCCCCC1=CC(=C2C=CC(OC2=C1)(C)CCC=C(C)C)O | 0 |
3,5-Dinitrophenol | CC1=CC=CC=C1OC(=O)C2=CC=CC=C2O | 0 |
5-Methoxyflavone | CC1=C(C(CCC1)(C)C)CC=O | 0 |
4-Nitroaniline | C1=CC=C(C=C1)CCNN.OS(=O)(=O)O | 0 |
Quinoline 1-oxide | C1=CC=C(C=C1)C2=CC=C(C=C2)[N+](=O)[O-] | 0 |
Dodine | COC1=CC(=C(C=C1)OC)Cl | 0 |
Alloimperatorin | CCCCCCC1=CC=C(C=C1)O | 0 |
Anhalamine | CC(=C)C(=O)OCC1CCCO1 | 0 |
N,N-Diethyl-p-toluenesulfonamide | C1=CC(=C(C=C1N)Cl)C(=O)O | 0 |
Dibasic Calcium Phosphate Dihydrate | CCCCCCCCOS(=O)(=O)O | 0 |
4-Hydroxy-3,5-dimethoxybenzyl alcohol | C1=CC(=C(C(=C1)O)O)C=O | 0 |
Versicolin | CC1=CC=NC2=CC=CC=C12 | 0 |
Alloclamide hydrochloride | C1=CC=C2C(=C1)C(=O)C=CO2 | 0 |
Guaifenesin | C1=CC=NC(=C1)C(=O)N | 0 |
Terephthalic acid | CCC1(C(=O)NC(=O)NC1=O)CC | 0 |
5,6-Dihydroquinoline-2,5,6-triol | CCOC(=O)C1=CC(=C(C(=C1)O)O)O | 0 |
Desmetryn | CCCCCCC(CCOC(=O)C)O | 0 |
Simetryn | CC1=NC=C(C(=C1O)CN)CO.Cl | 0 |
Proflavine dihydrochloride | CC(C)(C)CC(C)(C)C1=CC=C(C=C1)O.C=O.C1CO1 | 0 |
Diethylzinc | C1C(C=CC=C1C(=O)O)N | 0 |
Tetracosanoic acid | C1CCC(CC1)(CC(=O)O)CN | 0 |
p-Octyloxybenzylidene p-cyanoaniline | CCOC(=O)C1=CC=C(C=C1)OC(=O)CCCCCN=C(N)N | 0 |
3,4-Dichlorocatechol | C1COCCN1C(=O)NCCNCC(COC2=CC=C(C=C2)O)O | 0 |
4-tert-Butylpyridine | CC(C)CN1C2=C(C(=O)N(C1=O)C)NC(=N2)COC | 0 |
4-Phenoxybenzoic acid | CN(C)C(CCCC1=CC=CC=C1)C2=CC(=C(C=C2)OC)OC | 0 |
Isoaminile | C1=CC(=CC=C1CC(C(=O)O)N)O | 0 |
Cyclopentanemethanamine, 5-amino-2,2,4-trimethyl- | CC1=CC(=C(C=C1C)N)C | 0 |
5-Hydroxyindole-3-acetaldehyde | CCCC(C(=O)C1=CC=C(C=C1)C)N2CCCC2 | 0 |
m-Phenolsulfonic acid | P(Cl)(Cl)(Cl)(Cl)Cl | 0 |
3'-Methylacetophenone | COC1=C(C=CC(=C1)CC=C)OC=O | 0 |
alpha-Methyldopamine | COC1=CC(=C(C=C1CCN)OC)Br | 0 |
11-Aminoundecanoic acid | CC1CCC(C(C1O)O)C(C)C | 0 |
Trichloroacetic Acid | CC(C(=O)OC)OC1=CC2=CC=CC=C2C=C1 | 0 |
Idebenone | COC1=CC(=C(C=C1)C=O)O | 0 |
alpha,alpha-Dimethyl-4-methylenecyclohexanemethanol | CCCC[N+](CCCC)(CCCC)CCCC.[Br-] | 0 |
Fluorene | C1=C(C=C(C(=C1O)O)Br)C(=O)O | 0 |
Caffeine, 8-benzyl- | CC(=O)NC(CCS(=O)C)C(=O)O | 0 |
Ethylhexyl methoxycinnamate | C1=C(C(=O)NC(=O)C1=N)C2=C(NC(=O)C(=C2)N)O | 0 |
Maculosidine | CC1COC(O1)(C)CCC=C(C)C | 0 |
5,6-Methylenedioxy-2-aminoindane | CCCCC(CC)COC(=O)C1=CC=C(C=C1)C(=O)O | 0 |
5-Nitroso-8-hydroxyquinoline | CC1=CC(=CC=C1)C(=O)C2=CC(=C(C=C2)OC)C | 0 |
Sozoiodolic acid | CCCCCCCCCCCCCC(=O)OCCC(C)C | 0 |
Chlorphenesin Carbamate | CC(CN1C2=CC=CC=C2CCC3=CC=CC=C31)CN(C)C | 0 |