種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | NC(C1=N/C(C(N1CC(O)=O)=O)=C\c2cc(F)c(c(c2)F)O)C(O)C |
InChI | InChI | 1.03 | InChI=1S/C15H15F2N3O5/c1-6(21)12(18)14-19-10(15(25)20(14)5-11(22)23)4-7-2-8(16)13(24)9(17)3-7/h2-4,6,12,21,24H,5,18H2,1H3,(H,22,23)/b10-4-/t6-,12+/m1/s1 |
InChIKey | InChI | 1.03 | JOCWFVNTLFNTOQ-XMJMQUNESA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](O)[C@H](N)C1=N\C(=C/c2cc(F)c(O)c(F)c2)C(=O)N1CC(O)=O |
SMILES | CACTVS | 3.385 | C[CH](O)[CH](N)C1=NC(=Cc2cc(F)c(O)c(F)c2)C(=O)N1CC(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]([C@@H](C1=N/C(=C\c2cc(c(c(c2)F)O)F)/C(=O)N1CC(=O)O)N)O |
SMILES | OpenEye OEToolkits | 2.0.7 | CC(C(C1=NC(=Cc2cc(c(c(c2)F)O)F)C(=O)N1CC(=O)O)N)O |