Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | N(C(Cc1ccc(cc1)O)C(=O)NCC#CBr)C(C)=O |
InChI | InChI | 1.03 | InChI=1S/C14H15BrN2O3/c1-10(18)17-13(14(20)16-8-2-7-15)9-11-3-5-12(19)6-4-11/h3-6,13,19H,8-9H2,1H3,(H,16,20)(H,17,18)/t13-/m0/s1 |
InChIKey | InChI | 1.03 | NITJFOXRSHCWBE-ZDUSSCGKSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC#CBr |
SMILES | CACTVS | 3.385 | CC(=O)N[CH](Cc1ccc(O)cc1)C(=O)NCC#CBr |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)NCC#CBr |
SMILES | OpenEye OEToolkits | 2.0.7 | CC(=O)NC(Cc1ccc(cc1)O)C(=O)NCC#CBr |