Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | Brc1ccc(cc1)C(CC(=O)O)NC(=O)c1ccc2[NH]ccc2n1 |
InChI | InChI | 1.06 | InChI=1S/C17H14BrN3O3/c18-11-3-1-10(2-4-11)15(9-16(22)23)21-17(24)14-6-5-12-13(20-14)7-8-19-12/h1-8,15,19H,9H2,(H,21,24)(H,22,23)/t15-/m1/s1 |
InChIKey | InChI | 1.06 | RPRLEBLWBSIJBD-OAHLLOKOSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)C[C@@H](NC(=O)c1ccc2[nH]ccc2n1)c3ccc(Br)cc3 |
SMILES | CACTVS | 3.385 | OC(=O)C[CH](NC(=O)c1ccc2[nH]ccc2n1)c3ccc(Br)cc3 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1[C@@H](CC(=O)O)NC(=O)c2ccc3c(n2)cc[nH]3)Br |
SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1C(CC(=O)O)NC(=O)c2ccc3c(n2)cc[nH]3)Br |