title
stringlengths 4
112
| canonical_smiles
stringlengths 19
42
| labels
int64 0
1
|
|---|---|---|
9-Methyl-7-bromoeudistomin D | C(C(C(=O)O)Cl)C(=O)O | 0 |
3-Hydroxykynurenamine | C1C2=CC=CC=C2C3=C1C4=CC=CC=C4C=C3 | 0 |
2MeOTI Chloride | C(C(C(C(C(C(=O)CO)O)O)O)O)O | 0 |
Phenindione | CNP(=O)(NC)OC1=CC=CC=C1 | 0 |
Cyclomethycaine | COC1=CC(=CC(=C1OC)OC)C(=O)N2CCOCC2 | 0 |
Oxophenarsine | CCCCCCCCCCCCCCOC(=O)C | 0 |
Heptanoylcholine | C1=CC(=CC(=C1)Cl)NC(=O)OCC#CCCl | 0 |
Furan, 2,2'-methylenebis- | CC1=CC(=O)NC2=CC=CC=C12 | 0 |
17-Hydroxyoctadeca-9,11,13,15-tetraynoic acid | CCCCCCCCCCCCCCCC(=O)C(F)(F)F | 0 |
Isoquinoline N-oxide | CCCC(C)C(C)CCCC(C)C | 0 |
2-Methylquinoxaline | C1=CC=C(C(=C1)C(=O)O)I=O | 0 |
dl-Alanyl-dl-phenylalanine | CCC(C)(C)N=C(NC#N)NC1=CN=CC=C1 | 0 |
Metanephrine | CNC(=NC)NCC1=CC=C(C=C1)OC | 0 |
Elenaic acid | C1CCC(C(=O)C1)(C2=CC=CC=C2Cl)N | 0 |
8-Hydroxycarteolol | CCCCCCCCC1CC(=O)CC1=O | 0 |
Tetrahydroxypteridine | CC=CC#CC#CC#CC=CC=C | 0 |
Clofibric acid | C1(=NC2=NC(=N)N=C3N2C(=NC(=N3)N)N1)N | 0 |
Karetazan | CCCCCCCCCCCCCC(=O)NCC(=O)O | 0 |
2-Chloro-4-nitrophenol | CN(C)CCC=C1C2=CC=CC=C2C=CC3=CC=CC=C31 | 0 |
Ptaerochromenol | C(=O)([O-])[O-].[Zn+2] | 0 |
3,4,4',5-Tetrachlorobiphenyl | CC1=C(SC=N1)CCOP(=O)(O)O | 0 |
2,2',4,5-Tetrachlorobiphenyl | CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)O | 0 |
Amonafide | CCCCCCCCCCCCCCC=CC(CC(=O)O)C(=O)O | 0 |
Fluroxypyr | C(C(C(=O)O)(F)F)(F)F | 0 |
Buprofezin | CC1=CC=C(C=C1)OC(=O)CC(C)C | 0 |
Disperse orange 3 | C1CC(OC1CO)N2C=NC3=C(N=CN=C32)N | 0 |
Phenol, 4,4'-(1,1-dimethyl-3-methylene-1,3-propanediyl)bis- | CC#CC#CC#CC#CC#CC=C | 0 |
2-Nitrofluorene | CN(C)C1=C(C=C(C=C1)C=O)Br | 0 |
Isopropyl salicylate | C(C(C(=O)O)OCC(=O)O)C(=O)O | 0 |
2,3-Dichloroaniline | CC(CCC1=CC=C(C=C1)O)NCCC2=CC(=C(C=C2)O)O | 0 |
Phenacetin | CC1=CC=C(C=C1)C2OCC(CO2)O | 0 |
Calvatic acid | C1=CC=C(C=C1)NC(=O)O | 0 |
Phenyl glycidyl ether | CC(CCC=C(C)C)CC(=O)O | 0 |
Choline phosphate | [O-]S(=O)[O-].[Na+].[Na+] | 0 |
Guanadrel | C1=CC2=C3C(=C(C=C2)O)C=CC4=C(C=CC1=C43)O | 0 |
Ethyl 2-amino-4-hydroxypyrimidine-5-carboxylate | CCCCC(CC)CNCC(CC)CCCC | 0 |
4-tert-Butylcyclohexanone | CC(=O)C1=CC=C(C=C1)OC(=O)C | 0 |
Sulfamoxole | COC1=CC2=C(C=C1)NC=C2C=O | 0 |
Anthrapurpurin | C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N | 0 |
1,5-Isoquinolinediol | C1=CC=C2C(=C1)C(=CN2)CCN | 0 |
(1-Phenylcyclopentyl)methanamine | CC(CCCC(=C)C)CCOC=O | 0 |
Roxatidine acetate | COC1=CC=C(C=C1)C(=C(Cl)Cl)C2=CC=C(C=C2)OC | 0 |
4-Carboxyphenylglycine | C1=CC=C(C=C1)CN2C(=O)C3=CC=CC=C3C2=O | 0 |
2-Naphthyl butyrate | CCN(CC)CCC1=NC(=NO1)C2=CC=CC=C2 | 0 |
5-Chloro-3-phenyl-2,1-benzisoxazole | C1CC2=NC3=CC=CC=C3C(=O)N2C1 | 0 |
Methyl Stearate | C1=CC(=CC=C1CC(C(=O)O)N)N | 0 |
2,3-Dihydroxypropyl hexadecanoate | C1=CC=C(C(=C1)C2=NN=CO2)O | 0 |
2-Hydroxy-2-(3-methoxyphenyl)acetic acid | CNC(=O)NC1=CC=CC=C1 | 0 |