| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 12.01 | n1cc2c(nc1N)c3c(CCC2)nc4c3cc(C#CC(C)(C)O)cc4 |
| InChI | InChI | 1.03 | InChI=1S/C20H20N4O/c1-20(2,25)9-8-12-6-7-15-14(10-12)17-16(23-15)5-3-4-13-11-22-19(21)24-18(13)17/h6-7,10-11,23,25H,3-5H2,1-2H3,(H2,21,22,24) |
| InChIKey | InChI | 1.03 | DGLFSNZWRYADFC-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(O)C#Cc1ccc2[nH]c3CCCc4cnc(N)nc4c3c2c1 |
| SMILES | CACTVS | 3.385 | CC(C)(O)C#Cc1ccc2[nH]c3CCCc4cnc(N)nc4c3c2c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)(C#Cc1ccc2c(c1)c-3c([nH]2)CCCc4c3nc(nc4)N)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(C#Cc1ccc2c(c1)c-3c([nH]2)CCCc4c3nc(nc4)N)O |
