種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c2(N1CC(CNC(=O)C(Cl)Cl)OC1=O)cc(c(cc2)N3CCOCC3)F |
InChI | InChI | 1.03 | InChI=1S/C16H18Cl2FN3O4/c17-14(18)15(23)20-8-11-9-22(16(24)26-11)10-1-2-13(12(19)7-10)21-3-5-25-6-4-21/h1-2,7,11,14H,3-6,8-9H2,(H,20,23)/t11-/m0/s1 |
InChIKey | InChI | 1.03 | YEXPTKNKQPHGOQ-NSHDSACASA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Fc1cc(ccc1N2CCOCC2)N3C[C@H](CNC(=O)C(Cl)Cl)OC3=O |
SMILES | CACTVS | 3.385 | Fc1cc(ccc1N2CCOCC2)N3C[CH](CNC(=O)C(Cl)Cl)OC3=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc(c(cc1N2C[C@@H](OC2=O)CNC(=O)C(Cl)Cl)F)N3CCOCC3 |
SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(c(cc1N2CC(OC2=O)CNC(=O)C(Cl)Cl)F)N3CCOCC3 |