Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C(Nc1cnccc1OC)C(O)c1cccc(Br)c1 |
InChI | InChI | 1.06 | InChI=1S/C14H13BrN2O3/c1-20-12-5-6-16-8-11(12)17-14(19)13(18)9-3-2-4-10(15)7-9/h2-8,13,18H,1H3,(H,17,19)/t13-/m0/s1 |
InChIKey | InChI | 1.06 | SXIRQVINYJTTGB-ZDUSSCGKSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1ccncc1NC(=O)[C@@H](O)c2cccc(Br)c2 |
SMILES | CACTVS | 3.385 | COc1ccncc1NC(=O)[CH](O)c2cccc(Br)c2 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COc1ccncc1NC(=O)[C@H](c2cccc(c2)Br)O |
SMILES | OpenEye OEToolkits | 2.0.7 | COc1ccncc1NC(=O)C(c2cccc(c2)Br)O |