種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C(NCc1cccc(F)c1Cl)C2CC(O)C(O)C2 |
InChI | InChI | 1.03 | InChI=1S/C13H15ClFNO3/c14-12-7(2-1-3-9(12)15)6-16-13(19)8-4-10(17)11(18)5-8/h1-3,8,10-11,17-18H,4-6H2,(H,16,19)/t8-,10+,11- |
InChIKey | InChI | 1.03 | NDBRBNVUHSZFIV-GUDFOSOFSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | O[C@H]1C[C@H](C[C@H]1O)C(=O)NCc2cccc(F)c2Cl |
SMILES | CACTVS | 3.385 | O[CH]1C[CH](C[CH]1O)C(=O)NCc2cccc(F)c2Cl |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1cc(c(c(c1)F)Cl)CNC(=O)C2C[C@H]([C@H](C2)O)O |
SMILES | OpenEye OEToolkits | 1.9.2 | c1cc(c(c(c1)F)Cl)CNC(=O)C2CC(C(C2)O)O |