種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | FC(F)(F)c1cc(ccc1[N+]([O-])=O)NC(=O)C(O)(COc2ccc(F)cc2)C |
SMILES_CANONICAL | CACTVS | 3.341 | C[C@](O)(COc1ccc(F)cc1)C(=O)Nc2ccc(c(c2)C(F)(F)F)[N+]([O-])=O |
SMILES | CACTVS | 3.341 | C[C](O)(COc1ccc(F)cc1)C(=O)Nc2ccc(c(c2)C(F)(F)F)[N+]([O-])=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@](COc1ccc(cc1)F)(C(=O)Nc2ccc(c(c2)C(F)(F)F)[N+](=O)[O-])O |
SMILES | OpenEye OEToolkits | 1.5.0 | CC(COc1ccc(cc1)F)(C(=O)Nc2ccc(c(c2)C(F)(F)F)[N+](=O)[O-])O |
InChI | InChI | 1.03 | InChI=1S/C17H14F4N2O5/c1-16(25,9-28-12-5-2-10(18)3-6-12)15(24)22-11-4-7-14(23(26)27)13(8-11)17(19,20)21/h2-8,25H,9H2,1H3,(H,22,24)/t16-/m0/s1 |
InChIKey | InChI | 1.03 | KJMFOTCDISOHDX-INIZCTEOSA-N |