種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Clc1cc(cc(Cl)c1)C(=O)OC(Cn1ccnc1)c1ccc(F)cc1 |
InChI | InChI | 1.03 | InChI=1S/C18H13Cl2FN2O2/c19-14-7-13(8-15(20)9-14)18(24)25-17(10-23-6-5-22-11-23)12-1-3-16(21)4-2-12/h1-9,11,17H,10H2/t17-/m1/s1 |
InChIKey | InChI | 1.03 | QANGFQMHUQHXKD-QGZVFWFLSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Fc1ccc(cc1)[C@@H](Cn2ccnc2)OC(=O)c3cc(Cl)cc(Cl)c3 |
SMILES | CACTVS | 3.385 | Fc1ccc(cc1)[CH](Cn2ccnc2)OC(=O)c3cc(Cl)cc(Cl)c3 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1[C@@H](Cn2ccnc2)OC(=O)c3cc(cc(c3)Cl)Cl)F |
SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1C(Cn2ccnc2)OC(=O)c3cc(cc(c3)Cl)Cl)F |