chembl_id
stringlengths 7
13
| smiles
stringlengths 1
2.05k
| __index_level_0__
int64 0
1.59M
|
|---|---|---|
CHEMBL3213787 | Cc1nn(-c2ccccc2)c(N2CCCC2)c1/C=N/NC(=O)c1cc(-c2ccccc2)nc2ccccc12 | 1,589,774 |
CHEMBL474614 | Cc1cc(C)c(-n2cc[n+](CC(=O)c3ccccc3)c2)c(C)c1.[Br-] | 1,589,775 |
CHEMBL4584931 | Cc1ccc(C2(c3ccccc3)NC(=O)N(CC(=O)c3cccs3)C2=O)cc1C | 1,589,776 |
CHEMBL3487113 | CCOCCCNC(=O)Cc1cccs1 | 1,589,777 |
CHEMBL3577866 | CC(C)C(=O)N[C@H]1CC[C@H](Nc2ncc3ccc(=O)n(C(C)C)c3n2)CC1 | 1,589,778 |
CHEMBL2287586 | Cn1nc2c(c1C(=O)OCc1ccc(C(C)(C)C)cc1)CCC2 | 1,589,779 |
CHEMBL101181 | CCCC[C@H](N[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCCC[N+]1([O-])CCOCC1)C(C)C | 1,589,780 |
CHEMBL27419 | CCC1OC(=O)C(C)C(O[C@H]2C[C@@](C)(OC)[C@@H](O)C(C)O2)C(C)[C@@H](OC2OC(C)CC(N(C)C)[C@H]2O)[C@]2(C)CC(C)=C(O2)[C@H](C)C(=O)[C@]1(C)OC | 1,589,781 |
CHEMBL388590 | CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1 | 1,589,782 |
CHEMBL493728 | COc1ccc(C(=O)C[n+]2ccn(-c3ccc([N+](=O)[O-])cc3)c2)cc1.[Br-] | 1,589,783 |
CHEMBL4576170 | COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1c(C)nn(Cc2ccc(Cl)cc2Cl)c1Cl | 1,589,784 |
CHEMBL3466309 | CC(C)CCN1CCN(C(=O)c2ccc(=O)[nH]n2)CC1 | 1,589,785 |
CHEMBL3577004 | Cc1csc(/C=C/C(=O)/C=C/c2nc(C)cs2)n1 | 1,589,786 |
CHEMBL2287576 | Cn1nc2c(c1C(=O)NCc1ccc([Si](C)(C)C)cc1)CCC2 | 1,589,787 |
CHEMBL333393 | Cc1nc(-c2ccccc2)c2c(n1)C1Oc3c(O)ccc4c3[C@@]13CCN(CC1CC1)[C@H](C4)[C@]3(O)C2 | 1,589,788 |
CHEMBL51439 | Cl.N=C(N)N/N=C/c1cc2c(cc1Br)OCO2 | 1,589,789 |
CHEMBL1612418 | Cc1ccc(-n2nc3ccc(NC(=O)COc4ccccc4C)cc3n2)cc1 | 1,589,790 |
CHEMBL475393 | O=C(C[n+]1ccn(C23CC4CC(CC(C4)C2)C3)c1)c1ccccc1.[Br-] | 1,589,791 |