種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | C1CCCNC1C4(CN(C(c2c(c(c(cc2)F)F)Nc3ccc(I)cc3F)=O)C4)O |
InChI | InChI | 1.03 | InChI=1S/C21H21F3IN3O2/c22-14-6-5-13(19(18(14)24)27-16-7-4-12(25)9-15(16)23)20(29)28-10-21(30,11-28)17-3-1-2-8-26-17/h4-7,9,17,26-27,30H,1-3,8,10-11H2/t17-/m1/s1 |
InChIKey | InChI | 1.03 | BSMCAPRUBJMWDF-QGZVFWFLSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | OC1(CN(C1)C(=O)c2ccc(F)c(F)c2Nc3ccc(I)cc3F)[C@H]4CCCCN4 |
SMILES | CACTVS | 3.385 | OC1(CN(C1)C(=O)c2ccc(F)c(F)c2Nc3ccc(I)cc3F)[CH]4CCCCN4 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1I)F)Nc2c(ccc(c2F)F)C(=O)N3CC(C3)([C@H]4CCCCN4)O |
SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1I)F)Nc2c(ccc(c2F)F)C(=O)N3CC(C3)(C4CCCCN4)O |