種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c1cc(cc2c1c(C)nn2)Nc4nc3ccoc3c(n4)NC5CC5 |
InChI | InChI | 1.03 | InChI=1S/C17H16N6O/c1-9-12-5-4-11(8-14(12)23-22-9)19-17-20-13-6-7-24-15(13)16(21-17)18-10-2-3-10/h4-8,10H,2-3H2,1H3,(H,22,23)(H2,18,19,20,21) |
InChIKey | InChI | 1.03 | MDWXVGCLSBQVMP-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cc1n[nH]c2cc(Nc3nc(NC4CC4)c5occc5n3)ccc12 |
SMILES | CACTVS | 3.385 | Cc1n[nH]c2cc(Nc3nc(NC4CC4)c5occc5n3)ccc12 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1c2ccc(cc2[nH]n1)Nc3nc4ccoc4c(n3)NC5CC5 |
SMILES | OpenEye OEToolkits | 2.0.6 | Cc1c2ccc(cc2[nH]n1)Nc3nc4ccoc4c(n3)NC5CC5 |