種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.06 | InChI=1S/C33H39ClFN7O2/c1-4-26(43)42-18-33(19-42)10-14-41(15-11-33)31-22-16-24(34)28(27-20(3)6-7-25-23(27)17-36-39-25)29(35)30(22)37-32(38-31)44-21-8-12-40(5-2)13-9-21/h6-7,16-17,21H,4-5,8-15,18-19H2,1-3H3,(H,36,39) |
InChIKey | InChI | 1.06 | DIWKGSXZDCIXCD-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCN1CCC(CC1)Oc2nc(N3CCC4(CC3)CN(C4)C(=O)CC)c5cc(Cl)c(c(F)c5n2)c6c(C)ccc7[nH]ncc67 |
SMILES | CACTVS | 3.385 | CCN1CCC(CC1)Oc2nc(N3CCC4(CC3)CN(C4)C(=O)CC)c5cc(Cl)c(c(F)c5n2)c6c(C)ccc7[nH]ncc67 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCC(=O)N1CC2(C1)CCN(CC2)c3c4cc(c(c(c4nc(n3)OC5CCN(CC5)CC)F)c6c(ccc7c6cn[nH]7)C)Cl |
SMILES | OpenEye OEToolkits | 2.0.7 | CCC(=O)N1CC2(C1)CCN(CC2)c3c4cc(c(c(c4nc(n3)OC5CCN(CC5)CC)F)c6c(ccc7c6cn[nH]7)C)Cl |