種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c1(c(C)noc1C)c2cc6c(cc2OC)c5c(nc(nc5Nc3n(nc(c3)C4CC4)C)C)n6 |
InChI | InChI | 1.03 | InChI=1S/C24H25N7O2/c1-11-21(12(2)33-30-11)16-8-18-15(9-19(16)32-5)22-23(27-18)25-13(3)26-24(22)28-20-10-17(14-6-7-14)29-31(20)4/h8-10,14H,6-7H2,1-5H3,(H2,25,26,27,28) |
InChIKey | InChI | 1.03 | JIYPVUCBRQNICX-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1cc2c([nH]c3nc(C)nc(Nc4cc(nn4C)C5CC5)c23)cc1c6c(C)onc6C |
SMILES | CACTVS | 3.385 | COc1cc2c([nH]c3nc(C)nc(Nc4cc(nn4C)C5CC5)c23)cc1c6c(C)onc6C |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1c(c(on1)C)c2cc3c(cc2OC)c4c([nH]3)nc(nc4Nc5cc(nn5C)C6CC6)C |
SMILES | OpenEye OEToolkits | 2.0.6 | Cc1c(c(on1)C)c2cc3c(cc2OC)c4c([nH]3)nc(nc4Nc5cc(nn5C)C6CC6)C |