種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | FC(F)(F)C(O)(c1ccc(cc1)C(=O)N(C2CC2)C4CCC(c3cccnc3)CC4)C |
SMILES_CANONICAL | CACTVS | 3.341 | C[C@](O)(c1ccc(cc1)C(=O)N(C2CC2)[C@@H]3CC[C@H](CC3)c4cccnc4)C(F)(F)F |
SMILES | CACTVS | 3.341 | C[C](O)(c1ccc(cc1)C(=O)N(C2CC2)[CH]3CC[CH](CC3)c4cccnc4)C(F)(F)F |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@](c1ccc(cc1)C(=O)N(C2CCC(CC2)c3cccnc3)C4CC4)(C(F)(F)F)O |
SMILES | OpenEye OEToolkits | 1.5.0 | CC(c1ccc(cc1)C(=O)N(C2CCC(CC2)c3cccnc3)C4CC4)(C(F)(F)F)O |
InChI | InChI | 1.03 | InChI=1S/C24H27F3N2O2/c1-23(31,24(25,26)27)19-8-4-17(5-9-19)22(30)29(21-12-13-21)20-10-6-16(7-11-20)18-3-2-14-28-15-18/h2-5,8-9,14-16,20-21,31H,6-7,10-13H2,1H3/t16-,20-,23-/m0/s1 |
InChIKey | InChI | 1.03 | FLRYWTWLHWACRP-GRWTVWFQSA-N |