| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 10.04 | O=C(Nc2cc1ccccc1cc2)C(N)Cc3cncn3 |
| SMILES_CANONICAL | CACTVS | 3.341 | N[C@H](Cc1[nH]cnc1)C(=O)Nc2ccc3ccccc3c2 |
| SMILES | CACTVS | 3.341 | N[CH](Cc1[nH]cnc1)C(=O)Nc2ccc3ccccc3c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc2cc(ccc2c1)NC(=O)C(Cc3cnc[nH]3)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc2cc(ccc2c1)NC(=O)C(Cc3cnc[nH]3)N |
| InChI | InChI | 1.03 | InChI=1S/C16H16N4O/c17-15(8-14-9-18-10-19-14)16(21)20-13-6-5-11-3-1-2-4-12(11)7-13/h1-7,9-10,15H,8,17H2,(H,18,19)(H,20,21)/t15-/m1/s1 |
| InChIKey | InChI | 1.03 | DKDILZBBFKZMRO-OAHLLOKOSA-N |
