種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c1c(c(cc(c1)N2C(=O)OC(C2)CNC(CCl)=O)F)N3CCOCC3 |
InChI | InChI | 1.03 | InChI=1S/C16H19ClFN3O4/c17-8-15(22)19-9-12-10-21(16(23)25-12)11-1-2-14(13(18)7-11)20-3-5-24-6-4-20/h1-2,7,12H,3-6,8-10H2,(H,19,22)/t12-/m0/s1 |
InChIKey | InChI | 1.03 | BLEAWUVPPDXJFJ-LBPRGKRZSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Fc1cc(ccc1N2CCOCC2)N3C[C@H](CNC(=O)CCl)OC3=O |
SMILES | CACTVS | 3.385 | Fc1cc(ccc1N2CCOCC2)N3C[CH](CNC(=O)CCl)OC3=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc(c(cc1N2C[C@@H](OC2=O)CNC(=O)CCl)F)N3CCOCC3 |
SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(c(cc1N2CC(OC2=O)CNC(=O)CCl)F)N3CCOCC3 |