| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 12.01 | O=C(O)C(C)(C)Sc1ccncc1c1ccc(C#N)c2ccccc12 |
| InChI | InChI | 1.06 | InChI=1S/C20H16N2O2S/c1-20(2,19(23)24)25-18-9-10-22-12-17(18)16-8-7-13(11-21)14-5-3-4-6-15(14)16/h3-10,12H,1-2H3,(H,23,24) |
| InChIKey | InChI | 1.06 | YYBOLPLTQDKXPM-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(Sc1ccncc1c2ccc(C#N)c3ccccc23)C(O)=O |
| SMILES | CACTVS | 3.385 | CC(C)(Sc1ccncc1c2ccc(C#N)c3ccccc23)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)(C(=O)O)Sc1ccncc1c2ccc(c3c2cccc3)C#N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(C(=O)O)Sc1ccncc1c2ccc(c3c2cccc3)C#N |
