title
stringlengths 4
112
| canonical_smiles
stringlengths 19
42
| labels
int64 0
1
|
|---|---|---|
3-Propyl-1H-pyrazolo(2,3-b)isoquinolin-9-one | CC(C)C1=CC=CC=C1OCC2=NCCN2 | 0 |
2-Amino-5-Nitrothiazole | CCOP(=S)(OCC)OC1=NN(C(=N1)Cl)C(C)C | 0 |
1-Chloro-3-nitrobenzene | CC1=CC(=C(N1C2=CC=C(C=C2)Cl)C)CC(=O)O | 0 |
2-Chloro-4-nitrotoluene | CC(C)(C)C(=O)C(N1C=NC=N1)OC2=CC=C(C=C2)Cl | 0 |
N-Stearoyl Taurine | CC1CCC2C1CN(CC2CO)C | 0 |
Magnesium chloride, monohydrate | CC1=C2C=CN=CC2=C(C3=C1NC4=C3C=C(C=C4)O)C | 0 |
4-tert-Butylphenyl salicylate | C1C(=C(C(=O)O1)C2=CC=CC=C2)C3=CC=CC=C3 | 0 |
Clofencet | C1=CC2=C(C=C1Cl)NC3=C2C=C(S3)C(=O)N | 0 |
Phellandral | CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC | 0 |
Quinethazone | C=CCN.C1C(O1)CCl.Cl | 0 |
5-hydroxy-3,4-dihydroquinolin-2(1H)-one | CC1=NC=C(C(=N1)N)CO | 0 |
6-Methoxyharmalan | CC(C)N1C(=O)C2=CC=CC=C2NS1(=O)=O | 0 |
Menthyl acetate | CCCC(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O | 0 |
2-Furfurylthio-3-methylpyrazine | C1=CC=C2C(=C1)C=C(C(=O)O2)C3=CC=C(C=C3)Cl | 0 |
2-Methyl-6-(furfurylthio)pyrazine | C1=CC(=CN=C1)C(=O)CC(=O)C2=CN=CC=C2 | 0 |
Etafedrine hydrochloride | CN(CCCOC1=C(C=C(C=C1)Cl)Cl)CC#C | 0 |
Tropic acid | CC(=CCC12C(O1)C(=O)C3=C(C=CC(=C3C2=O)O)O)C | 0 |
5-Iodouracil | C1=CC=C(C=C1)CNC(=O)CCCl | 0 |
Lactide, DL- | CC1=C(OC(=N1)C)C(=O)C | 0 |
Soman | C1=CC=C(C=C1)N=NC2=C(N(N=C2N)C3=CC=CC=C3)N | 0 |
Eudistomin H | CN1C(=O)C=CN(C1=O)C2C(C(C(O2)CO)O)O | 0 |
3,4-Dihydroxyphenylglycol | C1=CC(=CC=C1O)SC2=CC=C(C=C2)O | 0 |
Benzenesulfonate | CCOC1=NN(C(=O)S1)CSP(=S)(OC)OC | 0 |
8,9-dihydro-8-(1-hydroxy-1-methylethyl)-2H-furo[2,3-h]1-benzopyran-2-one | C1=CC2=C(C=C1Cl)N(C3=CC(=C(C=C3S2)O)O)CCCN | 0 |
Mifobate | C1=CC(=CN=C1)C(=O)N | 0 |
Xylylcarb | CC(=O)NC1=NN=C(S1)S(=O)(=O)N | 0 |
N,N-Diethyl-2-phenylacetamide | CCC1=CC=CC(=C1N(COCC)C(=O)CCl)C | 0 |
6-Hydroxycamphor | CC(C[N+](C)(C)C)OC(=O)C | 0 |
2,3,6-Trimethylphenol | CC(C)CC(C(=O)O)NC(=O)C | 0 |
4-Hydroxy-2-oxoheptanedioic acid | CCOC(=O)C1=C(CCCC1)N | 0 |
1,1-Dimethylpyrrolidinium-2-carboxylate | C1CC(=O)N(C1)C(=O)N | 0 |
1,1-Dimethylpyrrolidin-1-ium-2-carboxylic acid | CC1=CCC(CC1)C(C)(C)OC(=O)C | 0 |
Bufexamac | CCC(C)CCCCCCCCCCC(=O)OC | 0 |
Sodium orthovanadate | C1CNC2=CC(=O)C(=O)C=C21 | 0 |
Dibenzyl phosphate | CC1=C2C=CC3=CC=CC=C3C2=C(C=C1)C | 0 |
Ethyl 1-methyl-1,2,5,6-tetrahydropyridine-3-carboxylate | C1CCC(CC1)(C2=CC=CS2)N3CCCCC3 | 0 |
2,4,6-Trihydroxybenzophenone | CC1=C(C(=C(C2=C1NC3=C2C=C(C=C3)OC)OC)OC)C | 0 |
4-Methylbenzamide | CC(C)C1(C(=O)NC(=O)NC1=O)CC=C | 0 |
Pyridoxamine phosphate | CCCCCCCCCCCCCCCCCCCCOC(=O)C | 0 |
Pyridoxine | CC(C)CCCCCCCCCCCCCCCCCCCCCCCO | 0 |
4-Methyl-1-phenylpentan-2-one | C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)O | 0 |
7H-Furo(3,2-g)(1)benzopyran-7-one, 2,3-dihydro-3-hydroxy-2-(1-hydroxy-1-methylethyl)- | C1=CC=C(C=C1)[SnH](C2=CC=CC=C2)C3=CC=CC=C3 | 0 |
Dialuric acid | C1=CC=C(C=C1)C(C2=CC=CC=C2)(C(=O)O)O | 0 |
3,3'-Dichloro-4,4'-diaminodiphenyl ether | C1CSC2=NC(=CN21)C3=CC=C(C=C3)Cl | 0 |
Triallyl isocyanurate | C1(=C(NC(=O)NC1=O)N)N | 0 |
Bentranil | CCCCCCCCCC[N+](C)(C)CCCCCCCCCC | 0 |
5-Phenylundecane | CN1C2=C(C(=O)N(C1=O)C)NC(=N2)Cl | 0 |
Viloxazine | COC1=CC(=CC(=C1O)OC)CC=C | 0 |
1,3,5-Triazine-2,4-diamine, N-ethyl-N'-(1-methylethyl)-6-(methylsulfinyl)- | CC(C)NCC(C1=CC(=CC(=C1)OS(=O)(=O)O)O)O | 0 |
Methyl citronellate | CC1=NC=C(C(=C1O)CO)COP(=O)(O)O | 0 |
2-Methylbutyl 2-methylbutyrate | C1=CC(=C(C(=C1)O)O)O | 0 |
7-Methylcoumarin | OP(=O)(O)OP(=O)(O)[O-] | 0 |
Phenmedipham | CC(=O)NC1=CC=CC2=C1C3=CC=CC=C3C2 | 0 |
3-Ethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-2H-benzo[a]quinolizin-2-one | CCCCCCCC(=O)OCC(C)C | 0 |
6-Methylquinoxaline | CCNC(=O)CC1=CC=CC=C1 | 0 |
Trinexapac-ethyl | CC(=O)NNC1=CC(=C(C=C1)O)C=O | 0 |
Cyometrinil | CC1=CC=CC=C1NC(=O)C | 0 |
Erythrulose 1-phosphate | CC1=CC(=C(C=C1)OC)N | 0 |
2-Chloro-6-methylpyridine-4-carboxylic acid | C(CC(C(=O)O)N)C(CN)O | 0 |
Benzyl salicylate | C1=CN=C2C(=N1)C=NC=N2 | 0 |
2-Amino-4-phenylphenol | C1=C2C(=NC=N1)N=CN2 | 0 |
Methyl hippurate | C1=CN=C(C=N1)C(=O)N | 0 |
Guaiacylglycerol | C1=CN=C(C=N1)C(=O)O | 0 |
Tetrabarbital | CC1=NC=C(C(=C1O)C=O)CO | 0 |
Delmopinol | CCCCCCCCC(CCCCCCCC)O | 0 |
Imiquimod | COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC | 0 |
2-Succinylbenzoate | CCOC(=O)C1=CC=C(C=C1)OC | 0 |
Orotic acid | CCC(C)C(=O)SCCC(CCCCC(=O)N)S | 0 |
Oxalacetic acid | CCCCCCC(C)CCCCCCCCCCC(=O)O | 0 |
4-Aminobenzoic acid | C1C2C(C(C(C(O1)(O2)CO)O)O)O | 0 |
Chamazulene | C1=CC=C(C=C1)C2=CC=C(C=C2)Cl | 0 |
Tetraacetylethylenediamine | CCCCOC1=CC=C(C=C1)O | 0 |
Citrazinic acid | COC(=O)C(CC1=CC=C(C=C1)O)N | 0 |
7-Hydroxy-2-acetamidofluorene | CC(C1=CC=C(C=C1)Cl)C2=CC=CC=C2Cl | 0 |
Benzyl acetoacetate | CCCCCCCCCCCCCCCC(=O)OC(C)C | 0 |
2-(n-Heptanoyl)thiophene | CCCCCCCCCCCCCCCCCCOS(=O)(=O)O | 0 |
Naphthalene, 1,2,3,4-tetrahydro-2,5,8-trimethyl- | C(C(=O)[O-])C(CC(=O)[O-])(C(=O)O)O.[Mg+2] | 0 |
gamma-Gurjunene | CC(=O)NNC1=CC=CC=C1 | 0 |
1,4,6-Trihydroxyanthraquinone | OP(=O)(O)OP(=O)(O)O | 0 |
Dodecyl octanoate | CC1NC(SC(=S)N1CCN2C(NC(SC2=S)C)C)C | 0 |
6-Nitroveratraldehyde | C1=NNC(=N1)CC(C(=O)O)N | 0 |
2H-1-Benzopyran-2-one, 7-(diethylamino)- | CC1=CC(=O)OC2=C1C=CC(=C2)N | 0 |
Suprofen | C(CCC(=O)O)CCC(=O)O | 0 |
Talipexole | C1=CC=C2C(=C1)C(=CN2)CC(=O)N | 0 |
Tebuthiuron | C1=CC=C(C(=C1)C=O)NC=O | 0 |
2-Propenoic acid, 3-(3,4-dimethoxyphenyl)- | CN1C(CCC1=O)C2=CN=CC=C2 | 0 |
alpha-Glutamyltyrosine | C1=CC=NC(=C1)C2=NC(=CC=C2)C3=CC=CC=N3 | 0 |
Lauramine oxide | C1=CC=C(C=C1)C2=C(C(=O)NC3=CC=CC=C32)O | 0 |
Meturedepa | CC(CC1=CC=C(C=C1)C(C)(C)C)CN2CCCCC2 | 0 |
Metaxalone | CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC2=NC=CS2 | 0 |
5-Heptadecylbenzene-1,3-diol | CCC(C(C)O)[N+](=O)[O-] | 0 |
Nordihydrocapsaicin | CC(=O)N=C1N(N=C(S1)S(=O)(=O)N)C | 0 |
Tris(2-carboxyethyl)phosphine | C=CC1=CC(=CC=C1)C=C | 0 |
Quinolin-4-ylmethanol | C1=C(C=C(C=C1Cl)Cl)Cl | 0 |
Meptazinol | CC(=O)C1=CC=CC(=C1)C#N | 0 |
alpha-Fluoro-beta-ureidopropionic acid | C1=CC=[N+](C=C1)[O-] | 0 |
1-(1,2-Diphenylethyl)piperidine | CC1=NC=C(N1)[N+](=O)[O-] | 0 |
Butyl undec-10-enoate | Cl[Ir-2](Cl)(Cl)(Cl)(Cl)Cl | 0 |
2,2'-Biphenyldimethanol | O.O.O.O.O.O.[Cl-].[Cl-].[Co+2] | 0 |
4-Oxo-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid | C1=CC=C2C(=C1)C(=C(N2)O)O | 0 |