Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | CC(C)(O)c1cc2c(cc1)cncc2NC(=O)C1CCNc2ccc(Cl)cc21 |
InChI | InChI | 1.06 | InChI=1S/C22H22ClN3O2/c1-22(2,28)14-4-3-13-11-24-12-20(17(13)9-14)26-21(27)16-7-8-25-19-6-5-15(23)10-18(16)19/h3-6,9-12,16,25,28H,7-8H2,1-2H3,(H,26,27)/t16-/m1/s1 |
InChIKey | InChI | 1.06 | KLGKDNQJTAVAQU-MRXNPFEDSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(O)c1ccc2cncc(NC(=O)[C@@H]3CCNc4ccc(Cl)cc34)c2c1 |
SMILES | CACTVS | 3.385 | CC(C)(O)c1ccc2cncc(NC(=O)[CH]3CCNc4ccc(Cl)cc34)c2c1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)(c1ccc2cncc(c2c1)NC(=O)[C@@H]3CCNc4c3cc(cc4)Cl)O |
SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(c1ccc2cncc(c2c1)NC(=O)C3CCNc4c3cc(cc4)Cl)O |