種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.03 | InChI=1S/C21H31N5O2/c1-3-17(26-7-11-28-12-8-26)4-2-16(1)25-21-19-18(15-5-9-27-10-6-15)13-22-20(19)23-14-24-21/h13-17H,1-12H2,(H2,22,23,24,25)/t16-,17- |
InChIKey | InChI | 1.03 | DJVYXMINSBMUHH-QAQDUYKDSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C1CC(CCO1)c2c[nH]c3ncnc(N[C@@H]4CC[C@H](CC4)N5CCOCC5)c23 |
SMILES | CACTVS | 3.385 | C1CC(CCO1)c2c[nH]c3ncnc(N[CH]4CC[CH](CC4)N5CCOCC5)c23 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.5 | c1c(c2c([nH]1)ncnc2NC3CCC(CC3)N4CCOCC4)C5CCOCC5 |
SMILES | OpenEye OEToolkits | 2.0.5 | c1c(c2c([nH]1)ncnc2NC3CCC(CC3)N4CCOCC4)C5CCOCC5 |