Type | Program | Version | Descriptor |
InChI | InChI | 1.03 | InChI=1S/C16H17BrClN3O4/c1-9(22)14(19)16(24)25-5-3-2-4-21-8-20-13-7-11(17)12(18)6-10(13)15(21)23/h2-3,6-9,14,22H,4-5,19H2,1H3/b3-2+/t9-,14+/m1/s1 |
InChIKey | InChI | 1.03 | MQNOSNHJDCSEMB-XKKUMHBKSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](O)[C@H](N)C(=O)OC/C=C/CN1C=Nc2cc(Br)c(Cl)cc2C1=O |
SMILES | CACTVS | 3.385 | C[CH](O)[CH](N)C(=O)OCC=CCN1C=Nc2cc(Br)c(Cl)cc2C1=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]([C@@H](C(=O)OC/C=C/CN1C=Nc2cc(c(cc2C1=O)Cl)Br)N)O |
SMILES | OpenEye OEToolkits | 2.0.7 | CC(C(C(=O)OCC=CCN1C=Nc2cc(c(cc2C1=O)Cl)Br)N)O |