| 種別 | プログラム | バージョン | 表記 |
| InChI | InChI | 1.03 | InChI=1S/C20H18N4O/c1-12-3-6-15(7-4-12)13(2)24-19-16-9-14(10-21)5-8-18(16)23-11-17(19)20(22)25/h3-9,11,13H,1-2H3,(H2,22,25)(H,23,24)/t13-/m1/s1 |
| InChIKey | InChI | 1.03 | STFKVULAQFVZBR-CYBMUJFWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](Nc1c(cnc2ccc(cc12)C#N)C(N)=O)c3ccc(C)cc3 |
| SMILES | CACTVS | 3.385 | C[CH](Nc1c(cnc2ccc(cc12)C#N)C(N)=O)c3ccc(C)cc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1ccc(cc1)[C@@H](C)Nc2c3cc(ccc3ncc2C(=O)N)C#N |
| SMILES | OpenEye OEToolkits | 1.7.6 | Cc1ccc(cc1)C(C)Nc2c3cc(ccc3ncc2C(=O)N)C#N |
