種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | Clc3c(OCCCCCc1onc(c1)COCOCCO)c(Cl)cc(C2=NCCO2)c3 |
SMILES_CANONICAL | CACTVS | 3.341 | OCCOCOCc1cc(CCCCCOc2c(Cl)cc(cc2Cl)C3=NCCO3)on1 |
SMILES | CACTVS | 3.341 | OCCOCOCc1cc(CCCCCOc2c(Cl)cc(cc2Cl)C3=NCCO3)on1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1c(cc(c(c1Cl)OCCCCCc2cc(no2)COCOCCO)Cl)C3=NCCO3 |
SMILES | OpenEye OEToolkits | 1.5.0 | c1c(cc(c(c1Cl)OCCCCCc2cc(no2)COCOCCO)Cl)C3=NCCO3 |
InChI | InChI | 1.03 | InChI=1S/C21H26Cl2N2O6/c22-18-10-15(21-24-5-8-30-21)11-19(23)20(18)29-7-3-1-2-4-17-12-16(25-31-17)13-28-14-27-9-6-26/h10-12,26H,1-9,13-14H2 |
InChIKey | InChI | 1.03 | JLSNWEWWUSOSMP-UHFFFAOYSA-N |