種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c3(c(c(Cl)nc(OCCCc2ccc1c(cccc1)n2)n3)C)NCc4c(C)nc(C)s4 |
InChI | InChI | 1.03 | InChI=1S/C23H24ClN5OS/c1-14-21(24)28-23(29-22(14)25-13-20-15(2)26-16(3)31-20)30-12-6-8-18-11-10-17-7-4-5-9-19(17)27-18/h4-5,7,9-11H,6,8,12-13H2,1-3H3,(H,25,28,29) |
InChIKey | InChI | 1.03 | DWLPNEAIQATTGD-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cc1sc(CNc2nc(OCCCc3ccc4ccccc4n3)nc(Cl)c2C)c(C)n1 |
SMILES | CACTVS | 3.385 | Cc1sc(CNc2nc(OCCCc3ccc4ccccc4n3)nc(Cl)c2C)c(C)n1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | Cc1c(nc(nc1Cl)OCCCc2ccc3ccccc3n2)NCc4c(nc(s4)C)C |
SMILES | OpenEye OEToolkits | 1.9.2 | Cc1c(nc(nc1Cl)OCCCc2ccc3ccccc3n2)NCc4c(nc(s4)C)C |