種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | Fc1cccc(c1)COc2ccc(cc2Cl)Nc4ncnc3c4sc(c3)CC |
SMILES_CANONICAL | CACTVS | 3.341 | CCc1sc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncnc2c1 |
SMILES | CACTVS | 3.341 | CCc1sc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncnc2c1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCc1cc2c(s1)c(ncn2)Nc3ccc(c(c3)Cl)OCc4cccc(c4)F |
SMILES | OpenEye OEToolkits | 1.5.0 | CCc1cc2c(s1)c(ncn2)Nc3ccc(c(c3)Cl)OCc4cccc(c4)F |
InChI | InChI | 1.03 | InChI=1S/C21H17ClFN3OS/c1-2-16-10-18-20(28-16)21(25-12-24-18)26-15-6-7-19(17(22)9-15)27-11-13-4-3-5-14(23)8-13/h3-10,12H,2,11H2,1H3,(H,24,25,26) |
InChIKey | InChI | 1.03 | ABWPTSQSOHEFDW-UHFFFAOYSA-N |