| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | [O-]C(=O)CC(C([O-])=O)c3cc(c2nc1cc(ccc1n2)\C(=[NH2+])N)c([O-])c(Br)c3 |
| SMILES_CANONICAL | CACTVS | 3.341 | NC(=[NH2+])c1ccc2[nH]c(nc2c1)c3cc(cc(Br)c3[O-])[C@@H](CC([O-])=O)C([O-])=O |
| SMILES | CACTVS | 3.341 | NC(=[NH2+])c1ccc2[nH]c(nc2c1)c3cc(cc(Br)c3[O-])[CH](CC([O-])=O)C([O-])=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc2c(cc1C(=[NH2+])N)nc([nH]2)c3cc(cc(c3[O-])Br)[C@@H](CC(=O)[O-])C(=O)[O-] |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1cc2c(cc1C(=[NH2+])N)nc([nH]2)c3cc(cc(c3[O-])Br)C(CC(=O)[O-])C(=O)[O-] |
| InChI | InChI | 1.03 | InChI=1S/C18H15BrN4O5/c19-11-4-8(9(18(27)28)6-14(24)25)3-10(15(11)26)17-22-12-2-1-7(16(20)21)5-13(12)23-17/h1-5,9,26H,6H2,(H3,20,21)(H,22,23)(H,24,25)(H,27,28)/p-2/t9-/m1/s1 |
| InChIKey | InChI | 1.03 | SJMNJNRKVVVGRB-SECBINFHSA-L |
