種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Fc1cc2c(cc1)cncc2NC(=O)C1(CCOc2ccc(Cl)cc21)OC |
InChI | InChI | 1.06 | InChI=1S/C20H16ClFN2O3/c1-26-20(6-7-27-18-5-3-13(21)8-16(18)20)19(25)24-17-11-23-10-12-2-4-14(22)9-15(12)17/h2-5,8-11H,6-7H2,1H3,(H,24,25)/t20-/m0/s1 |
InChIKey | InChI | 1.06 | PAPXBUNGDDTTOJ-FQEVSTJZSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CO[C@]1(CCOc2ccc(Cl)cc12)C(=O)Nc3cncc4ccc(F)cc34 |
SMILES | CACTVS | 3.385 | CO[C]1(CCOc2ccc(Cl)cc12)C(=O)Nc3cncc4ccc(F)cc34 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CO[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cc(cc4)F |
SMILES | OpenEye OEToolkits | 2.0.7 | COC1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cc(cc4)F |