Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | Brc1ccc(cc1)C(CC(=O)O)NC(=O)c1cc2cc[NH]c2nc1 |
InChI | InChI | 1.06 | InChI=1S/C17H14BrN3O3/c18-13-3-1-10(2-4-13)14(8-15(22)23)21-17(24)12-7-11-5-6-19-16(11)20-9-12/h1-7,9,14H,8H2,(H,19,20)(H,21,24)(H,22,23)/t14-/m1/s1 |
InChIKey | InChI | 1.06 | QCHNMSZXYHCZMN-CQSZACIVSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)C[C@H](NC(=O)c1cnc2[nH]ccc2c1)c3ccc(Br)cc3 |
SMILES | CACTVS | 3.385 | OC(=O)C[CH](NC(=O)c1cnc2[nH]ccc2c1)c3ccc(Br)cc3 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1[C@H](CC(=O)O)NC(=O)c2cc3cc[nH]c3nc2)Br |
SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1C(CC(=O)O)NC(=O)c2cc3cc[nH]c3nc2)Br |