| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(CSc1nnn[NH]1)c1c[NH]c2ncc(Br)cc21 |
| InChI | InChI | 1.03 | InChI=1S/C10H7BrN6OS/c11-5-1-6-7(3-13-9(6)12-2-5)8(18)4-19-10-14-16-17-15-10/h1-3H,4H2,(H,12,13)(H,14,15,16,17) |
| InChIKey | InChI | 1.03 | QXNLGIPKEFPOOU-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Brc1cnc2[nH]cc(C(=O)CSc3[nH]nnn3)c2c1 |
| SMILES | CACTVS | 3.385 | Brc1cnc2[nH]cc(C(=O)CSc3[nH]nnn3)c2c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1c(cnc2c1c(c[nH]2)C(=O)CSc3[nH]nnn3)Br |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1c(cnc2c1c(c[nH]2)C(=O)CSc3[nH]nnn3)Br |
