種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | C1(=NC(C(N1CC(O)=O)=O)=[C@H]c2c(c(F)c(cc2)O)F)C(C(O)C)N |
InChI | InChI | 1.03 | InChI=1S/C15H15F2N3O5/c1-6(21)13(18)14-19-8(15(25)20(14)5-10(23)24)4-7-2-3-9(22)12(17)11(7)16/h2-4,6,13,21-22H,5,18H2,1H3,(H,23,24)/b8-4-/t6-,13+/m1/s1 |
InChIKey | InChI | 1.03 | LFWWOBUEEPZQHA-IVTRNPMTSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](O)[C@H](N)C1=NC(=C\c2ccc(O)c(F)c2F)/C(=O)N1CC(O)=O |
SMILES | CACTVS | 3.385 | C[CH](O)[CH](N)C1=NC(=Cc2ccc(O)c(F)c2F)C(=O)N1CC(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]([C@@H](C1=N/C(=C\c2ccc(c(c2F)F)O)/C(=O)N1CC(=O)O)N)O |
SMILES | OpenEye OEToolkits | 2.0.7 | CC(C(C1=NC(=Cc2ccc(c(c2F)F)O)C(=O)N1CC(=O)O)N)O |