種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.06 | InChI=1S/C23H23Cl2FN4O3/c1-3-20(31)30-8-6-13(7-9-30)33-19-10-14-17(11-18(19)32-2)27-12-28-23(14)29-16-5-4-15(24)21(25)22(16)26/h4-5,10-13H,3,6-9H2,1-2H3,(H,27,28,29) |
InChIKey | InChI | 1.06 | VKPLRGNVMHDBDF-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCC(=O)N1CCC(CC1)Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OC |
SMILES | CACTVS | 3.385 | CCC(=O)N1CCC(CC1)Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OC |
SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CCC(=O)N1CCC(CC1)Oc2cc3c(cc2OC)ncnc3Nc4ccc(c(c4F)Cl)Cl |
SMILES | OpenEye OEToolkits | 3.1.0.0 | CCC(=O)N1CCC(CC1)Oc2cc3c(cc2OC)ncnc3Nc4ccc(c(c4F)Cl)Cl |