種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c13cc(c(cc1c(NC2CCN(C)CC2)nc(n3)N(C)C4CCCC4)OC)OC |
InChI | InChI | 1.03 | InChI=1S/C22H33N5O2/c1-26-11-9-15(10-12-26)23-21-17-13-19(28-3)20(29-4)14-18(17)24-22(25-21)27(2)16-7-5-6-8-16/h13-16H,5-12H2,1-4H3,(H,23,24,25) |
InChIKey | InChI | 1.03 | YBQHFHPOKHPBRB-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1cc2nc(nc(NC3CCN(C)CC3)c2cc1OC)N(C)C4CCCC4 |
SMILES | CACTVS | 3.385 | COc1cc2nc(nc(NC3CCN(C)CC3)c2cc1OC)N(C)C4CCCC4 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CN1CCC(CC1)Nc2c3cc(c(cc3nc(n2)N(C)C4CCCC4)OC)OC |
SMILES | OpenEye OEToolkits | 2.0.6 | CN1CCC(CC1)Nc2c3cc(c(cc3nc(n2)N(C)C4CCCC4)OC)OC |