種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C(CC(CP(O)(O)=O)CCCc1ccc(cc1)C(F)(F)F)N(O)C |
InChI | InChI | 1.03 | InChI=1S/C15H21F3NO5P/c1-19(21)14(20)9-12(10-25(22,23)24)4-2-3-11-5-7-13(8-6-11)15(16,17)18/h5-8,12,21H,2-4,9-10H2,1H3,(H2,22,23,24)/t12-/m1/s1 |
InChIKey | InChI | 1.03 | QJHOMBPUEUGKSC-GFCCVEGCSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CN(O)C(=O)C[C@@H](CCCc1ccc(cc1)C(F)(F)F)C[P](O)(O)=O |
SMILES | CACTVS | 3.385 | CN(O)C(=O)C[CH](CCCc1ccc(cc1)C(F)(F)F)C[P](O)(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | CN(C(=O)C[C@@H](CCCc1ccc(cc1)C(F)(F)F)CP(=O)(O)O)O |
SMILES | OpenEye OEToolkits | 2.0.4 | CN(C(=O)CC(CCCc1ccc(cc1)C(F)(F)F)CP(=O)(O)O)O |