| 種別 | プログラム | バージョン | 表記 |
| InChI | InChI | 1.03 | InChI=1S/C21H13BrF2N4O3S/c1-31-21-16-9-12(11-25-20(16)26-27-21)5-6-15-17(23)7-8-18(19(15)24)28-32(29,30)14-4-2-3-13(22)10-14/h2-4,7-11,28H,1H3,(H,25,26,27) |
| InChIKey | InChI | 1.03 | PJGQKTLXZJMPIM-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1n[nH]c2ncc(cc12)C#Cc3c(F)ccc(N[S](=O)(=O)c4cccc(Br)c4)c3F |
| SMILES | CACTVS | 3.385 | COc1n[nH]c2ncc(cc12)C#Cc3c(F)ccc(N[S](=O)(=O)c4cccc(Br)c4)c3F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | COc1c2cc(cnc2[nH]n1)C#Cc3c(ccc(c3F)NS(=O)(=O)c4cccc(c4)Br)F |
| SMILES | OpenEye OEToolkits | 2.0.6 | COc1c2cc(cnc2[nH]n1)C#Cc3c(ccc(c3F)NS(=O)(=O)c4cccc(c4)Br)F |
