title
stringlengths 4
112
| canonical_smiles
stringlengths 19
42
| labels
int64 0
1
|
|---|---|---|
Yellow AB | CC1=CC(=C(C=C1OC(=O)C)C(C)C)OCCN(C)C | 0 |
N-Nitrosodiphenylamine | CCOCCP(CCOCC)CCP(CCOCC)CCOCC | 0 |
4-Hydroxyifosfamide | CCCOC1=CC=C(C=C1)C#N | 0 |
N-Acetyl-dl-norleucine | CC1=CC2=NC=C(N2C=C1)[N+](=O)[O-] | 0 |
Glycyl-glutamate | C1=CC(=C[N+](=C1)[O-])C(=O)N | 0 |
Dihydrochalcone | C1=CC=C(C=C1)C=C(C2=CC=CC=C2)C3=CC=CC=C3 | 0 |
Mimosamycin | C(C(=O)C(=O)O)C(CC(=O)O)(C(=O)O)O | 0 |
Minoxidil | C[N+](C)(C)CCCC(=O)O | 0 |
1H-1,4-Diazepine, hexahydro-1-((5-iodo-1-naphthalenyl)sulfonyl)- | C1=CC(=CC=C1C(=O)O)O | 0 |
Adipostatin B | C1=CC=C(C=C1)CCOC(=O)C2=CC=CC=C2 | 0 |
4-(4-Chlorophenyl)-4-hydroxypiperidine | C1OC2=C(O1)C=C(C=C2)C(=O)O | 0 |
4-Hydroperoxycyclophosphamide | CC1=C(C=CC(=C1)Cl)OCC(=O)O | 0 |
4,6-dimethyl-2-oxo-2H-pyran-5-carboxylic acid | C1=CC(=C(C=C1O)O)C=O | 0 |
Linalyl acetate | COC1=CC=CC=C1OCC2CNC(=O)O2 | 0 |
Benserazide | C1=CC(=CC=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl | 0 |
Benzyl-dimethyl-tridecylazanium | CCCS(=O)(=O)C1=CC2=C(C=C1)N=C(N2)NC(=O)OC | 0 |
Benzamide | CN1C2=C(C3=C(C=C2)N=CC=C3)N=C1N | 0 |
N-(4-Hydroxyphenyl)glycine | C1=CC=C(C(=C1)C(=O)O)S | 0 |
Dibenzothiophene sulfone | CN1C2=CC=CC=C2C(=O)OC1=O | 0 |
5-Amino-2-naphthalenesulfonic acid | CC1=CSC(=N1)NC(=O)C(=C2SCS2)C(=O)OC(C)C | 0 |
3,3'-Dimethoxybenzidine | CC1C(O1)C2=CC=C(C=C2)OC | 0 |
o-Methylbenzyl acetate | C1=CC2=C(C=CC(=C2)C(=O)O)C=C1C(=O)O | 0 |
Etafenone hydrochloride | CC(C)(C)C(=O)C(=O)O | 0 |
2-Hydroxydesipramine | CN1C2=NC(=O)N(C(=O)C2=NC=N1)C | 0 |
7-Aminoflunitrazepam | CSC1=C(C=CC=N1)C(=O)O | 0 |
Carteolol | CC1N(C(SC(S1)C)C)N=O | 0 |
Chlordiazepoxide | CCN1CC(CN1CC)NC(=O)C2=CC(=C(C=C2OC)N)Cl | 0 |
Chloroxine | CC(C)(C1=CC=C(C=C1)OCCO)C2=CC=C(C=C2)OCCO | 0 |
Chloroxylenol | C1CN=C(N1)C2COC3=CC=CC=C3O2 | 0 |
2-Chloronicotinic acid | CN(C)C1=CC=C(C=C1)C(=N)C2=CC=C(C=C2)N(C)C | 0 |
2-[3-Hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]-1,3-thiazolidine-4-carboxylic acid | C(CN)CNCCSP(=O)(O)O | 0 |
Octyl decanoate | CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].[Pr+3] | 0 |
Suplatast | CCC(C1=CC2=C(C=C1)OCO2)O | 0 |
Propaphos | CC(C)C(CCCNC)(C#N)C1=CC(=C(C=C1)OC)OC | 0 |
Iron(3+) sulfide | C1CC2C3C(C1O2)C(=O)OC3=O | 0 |
Mellein | C1=CC=C(C(=C1)C(=O)O)F | 0 |
Stilbene oxide | C1=CC(=CC(=C1)C(F)(F)F)C(=O)O | 0 |
Benomyl | C1=CC(=CC=C1C(F)(F)F)N | 0 |
Butamirate | C1=CC(=CC=C1C(=O)O)C(F)(F)F | 0 |
Narcobarbital | C1=CC(=CC(=C1)F)C(=O)O | 0 |
Asulam | C1=CC(=CC=C1C(=O)O)F | 0 |
4-Methylchrysene | C[N+](C)(C)C=C.[OH-] | 0 |
Nefopam | CC1(C=C(C(N1[O])(C)C)CSS(=O)(=O)C)C | 0 |
1,7,7-Trimethylbicyclo[2.2.1]heptan-2-ol | C1=CC=C(C=C1)C(CO)COC(=O)N | 0 |
Picodralazine | C1=C(C(=O)NC=C1Cl)Cl | 0 |
Resazurin | CC(=O)NCCC1=C(NC2=C1C=C(C=C2)OC)I | 0 |
Benzoyl phosphate | CCCCCCCCCCCCOC(=O)C1=CC(=C(C(=C1)O)O)O | 0 |
Sobrerol | CC1=CC=C(C=C1)C(C)(C)O | 0 |
4-Methoxy-N-methylbenzeneethanamine | C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)O)O | 0 |
5-[2-(3,5-Dimethoxyphenyl)ethenyl]-2-methoxyphenol | CC(=CC1=CC=CC=C1)C(=O)O | 0 |
Sorbitan laurate | C1=CC(=CC=C1C2=CC=C(C=C2)O)N | 0 |
3-(10-Methyl-anthracen-9-YL)-propionic acid | C1=CC(=O)C2=C(C1=O)C=CN2 | 0 |
2',6'-Dichloro-biphenyl-2,6-diol | C1=CC=C(C=C1)CCC(=O)NCC(=O)O | 0 |
N-(2,4-Dimethylphenyl)formamide | C[N+]1=CC=CC=C1C(=O)[O-] | 0 |
5-Hydroxytryptophan | CC(CCC=C(C)C)CCOCC=O | 0 |
beta-D-Ribofuranose, 1-(6-amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio- | CC(C)N1CC(C2=CC(=C(C=C21)O)N=NC(=O)N)O | 0 |
5-Ureidoimidazole-4-carboxylic acid | CC1=CC(=C(C2=C1C=CC=N2)O)Br | 0 |
2,3,4,6-Tetrahydroxy-5-oxohexanoic acid | C1CCN(C(C1)C(C2=CC=CC=C2)C3=CC=CC=C3)CCO | 0 |
4-Acetamidosalicylic acid | CCCCCCC(=O)C=CC=CC(=O)CCCCCC(=O)O | 0 |
2-(5-Benzyl-3,6-dioxopiperazin-2-yl)acetic acid | C1=C(C=C(C(=C1Cl)O)Cl)C(=O)O | 0 |
3-(4-Chlorobenzyl)-5-(2-methoxyphenyl)-1,2,4-oxadiazole | C1=CC=C(C=C1)COC2=CC=C(C=C2)C(=O)O | 0 |
2-Fluoro-dl-phenylalanine | COC1=CC2=C(C=C1)C(=O)C(=C(O2)C3=CC=CC=C3)O | 0 |
Furan-2,5-dicarbaldehyde | CC1=CC2=C(C3=C1OC(C=C3)(C)C)NC4=CC=CC=C42 | 0 |
Terodiline | CCCN1CCCCC1C(=O)NC2=C(C=CC=C2C)C | 0 |
Hexacyclonic acid | C(CCCC(=O)O)CCC(=O)O | 0 |
[2-(2,6-Dimethylanilino)-2-oxoethyl]-diethyl-methylammonium | CN(C)CCC1=CNC2=C1C=C(C=C2)O | 0 |
Fenyramidol | C1=CC=C2C=C3C=C4C=CC=CC4=CC3=CC2=C1 | 0 |
5-Chlorosalicylic acid | CCCCCCCCCC[N+](C)(C)C | 0 |
4-Acetoxybenzaldehyde | C(CCN=C(N)N)CN=C(N)N | 0 |
N,N-Bis(2-hydroxyethyl)-2-aminoethanesulfonic acid | C1CC1(N)P(=O)(O)[O-] | 0 |
Flumequine | CC(C1=CC=CC=C1)OC=O | 0 |
2-Cyclohexen-1-one, 2-hydroxy-6-methyl-3-(1-methylethyl)- | C1=C2C(=CC(=C1Cl)O)OC(=O)N2 | 0 |
Aphidan | CC1=C(C(=CC=C1)C)NC(=O)C2=CC=C(C=C2)N | 0 |
Terbuthylazine | C1=CC=C(C=C1)P(=O)(C2=CC=CC=C2)C3=CC=CC=C3 | 0 |
N6-Benzoyladenine | C(C(OC(F)F)(F)F)(F)Cl | 0 |
1-(Hydroxymethyl)-4-(2-hydroxypropan-2-yl)cyclohexan-1-ol | CC1=CC(=O)N(C(=C1)C2CCCCC2)O | 0 |
Chromocarb | COC1=CC(=CC(=C1OC)OC)C(CN)O | 0 |
Chrysanthemic acid | C1=CC2=C(C=C1Cl)SNC2=O | 0 |
Sodium silicate | C1CN1C2=CC(=O)C(=C(C2=O)N3CC3)N4CC4 | 0 |
2,2,4-Trimethyl-1,3-pentanediol diisobutyrate | C1=CC=C(C=C1)C(=O)CBr | 0 |
Hexachloroacetone | COC1=CC=CC2=C1OC(=CC2=O)C3=CC=CC=C3 | 0 |
Edrophonium Chloride | CC1CCC2(CC1=O)C(CC(=O)C2C(C)C)C | 0 |
Phosphoramide mustard | CCOP(=O)(OCC)SCC[N+](C)(C)C | 0 |
Maprotiline | C[N+]1(CCOCC1)CCC(C2=CC=CC=C2)(C3=CC=CS3)O | 0 |
7-Amino-4-chloro-3-methoxyisocoumarin | CC1=C(C(=O)OC2=C1C=CC(=C2)OC)Cl | 0 |
Allyl cyclohexanepropionate | CC(CCC(C)OS(=O)(=O)C)OS(=O)(=O)C | 0 |
Ferrous Sulfate | CC1CN1P(=O)(N2CC2C)N3CC3C | 0 |
3,4-Dihydroxyphenylpyruvic acid | CC(C(=O)O)SCC1=CC=CC=C1 | 0 |
Secnidazole | CCC(C1=CC=CC=C1)C2=NOC(=N2)CCN(CC)CC | 0 |
Chlormidazole | C1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)O | 0 |
Aristolindiquinone | CCN(C1CCCCC1)C(=O)SCC | 0 |
5,7-Dimethylpyrimido[4,5-e][1,2,4]triazine-6,8-dione | COC(=O)CCC(=O)C(=O)OC | 0 |
1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine | COC1=CC2=C(C=C1)NC3=C(S2)C=CC(=C3)Cl | 0 |
Pentadecanoic acid | CN(C)CCC1=CNC2=C1C=C(C=C2)CN3C=NC=N3 | 0 |
4-Methylidene-5-oxo-2-(14-oxopentadecyl)oxolane-3-carboxylic acid | C1C(CN1C(=O)N)OC2=CC=CC(=C2)C(F)(F)F | 0 |
1-Acetylindole | CCCCCCCCCCCCCCCCCC#N | 0 |
Undecyl butyrate | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC | 0 |
2-Phenoxybenzoic acid | CCC(=O)NCCC1=CC=CC=C1 | 0 |
Pentafluorobenzoyl chloride | C1=CC(=CC=C1NC(=O)NC2=CC=C(C=C2)Cl)Cl | 0 |
2(3H)-Benzothiazolethione, 3-methyl- | CCCCCCCCCCCCCCCCCC(=O)NCC(=O)O | 0 |