種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | FC(F)(F)c1cc(ccc1C#N)NC(O)C(O)(COc2ccc(cc2)[N+]([O-])=O)C |
SMILES_CANONICAL | CACTVS | 3.341 | C[C@](O)(COc1ccc(cc1)[N+]([O-])=O)[C@@H](O)Nc2ccc(C#N)c(c2)C(F)(F)F |
SMILES | CACTVS | 3.341 | C[C](O)(COc1ccc(cc1)[N+]([O-])=O)[CH](O)Nc2ccc(C#N)c(c2)C(F)(F)F |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@](COc1ccc(cc1)[N+](=O)[O-])(C(Nc2ccc(c(c2)C(F)(F)F)C#N)O)O |
SMILES | OpenEye OEToolkits | 1.5.0 | CC(COc1ccc(cc1)[N+](=O)[O-])(C(Nc2ccc(c(c2)C(F)(F)F)C#N)O)O |
InChI | InChI | 1.03 | InChI=1S/C18H16F3N3O5/c1-17(26,10-29-14-6-4-13(5-7-14)24(27)28)16(25)23-12-3-2-11(9-22)15(8-12)18(19,20)21/h2-8,16,23,25-26H,10H2,1H3/t16-,17+/m1/s1 |
InChIKey | InChI | 1.03 | INVUBEGZQHQAMY-SJORKVTESA-N |