Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C(O)C(C)C(NC(=O)c1ncnc2[NH]ccc12)c1ccc(Br)cc1 |
InChI | InChI | 1.06 | InChI=1S/C17H15BrN4O3/c1-9(17(24)25)13(10-2-4-11(18)5-3-10)22-16(23)14-12-6-7-19-15(12)21-8-20-14/h2-9,13H,1H3,(H,22,23)(H,24,25)(H,19,20,21)/t9-,13-/m0/s1 |
InChIKey | InChI | 1.06 | BBYUVETWVSEHPK-ZANVPECISA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]([C@@H](NC(=O)c1ncnc2[nH]ccc12)c3ccc(Br)cc3)C(O)=O |
SMILES | CACTVS | 3.385 | C[CH]([CH](NC(=O)c1ncnc2[nH]ccc12)c3ccc(Br)cc3)C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H]([C@H](c1ccc(cc1)Br)NC(=O)c2c3cc[nH]c3ncn2)C(=O)O |
SMILES | OpenEye OEToolkits | 2.0.7 | CC(C(c1ccc(cc1)Br)NC(=O)c2c3cc[nH]c3ncn2)C(=O)O |