| 種別 | プログラム | バージョン | 表記 |
| InChI | InChI | 1.06 | InChI=1S/C21H20N2O4S/c1-12(2)16-5-4-6-17-18(20(21(24)25)23-19(16)17)13-7-8-14(11-28(3,26)27)15(9-13)10-22/h4-9,12,23H,11H2,1-3H3,(H,24,25) |
| InChIKey | InChI | 1.06 | HXAVAVWRQUMWIV-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)c1cccc2c1[nH]c(C(O)=O)c2c3ccc(C[S](C)(=O)=O)c(c3)C#N |
| SMILES | CACTVS | 3.385 | CC(C)c1cccc2c1[nH]c(C(O)=O)c2c3ccc(C[S](C)(=O)=O)c(c3)C#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)c1cccc2c1[nH]c(c2c3ccc(c(c3)C#N)CS(=O)(=O)C)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)c1cccc2c1[nH]c(c2c3ccc(c(c3)C#N)CS(=O)(=O)C)C(=O)O |
