種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Fc1ccc(cc1)CCOc1ccc(cc1)c1c(c(c(C)nc1C)C(OC(C)(C)C)C(=O)O)N1CCC(C)(C)CC1 |
InChI | InChI | 1.03 | InChI=1S/C34H43FN2O4/c1-22-28(25-10-14-27(15-11-25)40-21-16-24-8-12-26(35)13-9-24)30(37-19-17-34(6,7)18-20-37)29(23(2)36-22)31(32(38)39)41-33(3,4)5/h8-15,31H,16-21H2,1-7H3,(H,38,39)/t31-/m0/s1 |
InChIKey | InChI | 1.03 | LISBHANFFRGXOI-HKBQPEDESA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cc1nc(C)c(c2ccc(OCCc3ccc(F)cc3)cc2)c(N4CCC(C)(C)CC4)c1[C@H](OC(C)(C)C)C(O)=O |
SMILES | CACTVS | 3.385 | Cc1nc(C)c(c2ccc(OCCc3ccc(F)cc3)cc2)c(N4CCC(C)(C)CC4)c1[CH](OC(C)(C)C)C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(c(c(c(n1)C)[C@@H](C(=O)O)OC(C)(C)C)N2CCC(CC2)(C)C)c3ccc(cc3)OCCc4ccc(cc4)F |
SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(c(c(c(n1)C)C(C(=O)O)OC(C)(C)C)N2CCC(CC2)(C)C)c3ccc(cc3)OCCc4ccc(cc4)F |