Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C(Nc1cnccc1C)C(N)c1cc(Br)ccc1OC |
InChI | InChI | 1.06 | InChI=1S/C15H16BrN3O2/c1-9-5-6-18-8-12(9)19-15(20)14(17)11-7-10(16)3-4-13(11)21-2/h3-8,14H,17H2,1-2H3,(H,19,20)/t14-/m1/s1 |
InChIKey | InChI | 1.06 | YBRJTZIFZNLYKE-CQSZACIVSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(Br)cc1[C@@H](N)C(=O)Nc2cnccc2C |
SMILES | CACTVS | 3.385 | COc1ccc(Br)cc1[CH](N)C(=O)Nc2cnccc2C |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1ccncc1NC(=O)[C@@H](c2cc(ccc2OC)Br)N |
SMILES | OpenEye OEToolkits | 2.0.7 | Cc1ccncc1NC(=O)C(c2cc(ccc2OC)Br)N |