| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 12.01 | O=C(\C=C)Nc1ccc2ncn(c2c1)c4nc(Nc3ccccc3)cnc4 |
| InChI | InChI | 1.03 | InChI=1S/C20H16N6O/c1-2-20(27)24-15-8-9-16-17(10-15)26(13-22-16)19-12-21-11-18(25-19)23-14-6-4-3-5-7-14/h2-13H,1H2,(H,23,25)(H,24,27) |
| InChIKey | InChI | 1.03 | CVFYLUGNOLKEFO-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C=CC(=O)Nc1ccc2ncn(c3cncc(Nc4ccccc4)n3)c2c1 |
| SMILES | CACTVS | 3.385 | C=CC(=O)Nc1ccc2ncn(c3cncc(Nc4ccccc4)n3)c2c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C=CC(=O)Nc1ccc2c(c1)n(cn2)c3cncc(n3)Nc4ccccc4 |
| SMILES | OpenEye OEToolkits | 1.7.6 | C=CC(=O)Nc1ccc2c(c1)n(cn2)c3cncc(n3)Nc4ccccc4 |
