| 種別 | プログラム | バージョン | 表記 |
| InChI | InChI | 1.03 | InChI=1S/C22H16N6O/c29-22(27-21-19-20(24-13-23-19)25-14-26-21)17-7-3-5-15(11-17)16-6-4-8-18(12-16)28-9-1-2-10-28/h1-14H,(H2,23,24,25,26,27,29) |
| InChIKey | InChI | 1.03 | VPRBXPQTUPUOMQ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O=C(Nc1ncnc2nc[nH]c12)c3cccc(c3)c4cccc(c4)n5cccc5 |
| SMILES | CACTVS | 3.385 | O=C(Nc1ncnc2nc[nH]c12)c3cccc(c3)c4cccc(c4)n5cccc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | c1ccn(c1)c2cccc(c2)c3cccc(c3)C(=O)Nc4c5c(nc[nH]5)ncn4 |
| SMILES | OpenEye OEToolkits | 2.0.4 | c1ccn(c1)c2cccc(c2)c3cccc(c3)C(=O)Nc4c5c(nc[nH]5)ncn4 |
