| 種別 | プログラム | バージョン | 表記 |
| InChI | InChI | 1.03 | InChI=1S/C21H18BrN3O4S/c1-13(17-8-4-6-14-5-2-3-7-18(14)17)19(20-23-24-21(26)29-20)25-30(27,28)16-11-9-15(22)10-12-16/h2-13,19,25H,1H3,(H,24,26)/t13-,19+/m1/s1 |
| InChIKey | InChI | 1.03 | RXRDLPNXTGZSLC-YJYMSZOUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]([C@H](N[S](=O)(=O)c1ccc(Br)cc1)C2=NNC(=O)O2)c3cccc4ccccc34 |
| SMILES | CACTVS | 3.385 | C[CH]([CH](N[S](=O)(=O)c1ccc(Br)cc1)C2=NNC(=O)O2)c3cccc4ccccc34 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H](c1cccc2c1cccc2)[C@@H](C3=NNC(=O)O3)NS(=O)(=O)c4ccc(cc4)Br |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(c1cccc2c1cccc2)C(C3=NNC(=O)O3)NS(=O)(=O)c4ccc(cc4)Br |
