種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | Clc3c(OCCCc1onc(c1)C)c(Cl)cc(C2=NCCO2)c3 |
SMILES_CANONICAL | CACTVS | 3.341 | Cc1cc(CCCOc2c(Cl)cc(cc2Cl)C3=NCCO3)on1 |
SMILES | CACTVS | 3.341 | Cc1cc(CCCOc2c(Cl)cc(cc2Cl)C3=NCCO3)on1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1cc(on1)CCCOc2c(cc(cc2Cl)C3=NCCO3)Cl |
SMILES | OpenEye OEToolkits | 1.5.0 | Cc1cc(on1)CCCOc2c(cc(cc2Cl)C3=NCCO3)Cl |
InChI | InChI | 1.03 | InChI=1S/C16H16Cl2N2O3/c1-10-7-12(23-20-10)3-2-5-21-15-13(17)8-11(9-14(15)18)16-19-4-6-22-16/h7-9H,2-6H2,1H3 |
InChIKey | InChI | 1.03 | TUGBWRGTMLOFAX-UHFFFAOYSA-N |