種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | FC(F)(F)c1cccc(n1)C(=O)Nc1cc2cn(nc2cc1C(C)(C)O)CCC(C)(C)O |
InChI | InChI | 1.06 | InChI=1S/C22H25F3N4O3/c1-20(2,31)8-9-29-12-13-10-17(14(21(3,4)32)11-16(13)28-29)27-19(30)15-6-5-7-18(26-15)22(23,24)25/h5-7,10-12,31-32H,8-9H2,1-4H3,(H,27,30) |
InChIKey | InChI | 1.06 | NWFPCWIBSBZRGV-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(O)CCn1cc2cc(NC(=O)c3cccc(n3)C(F)(F)F)c(cc2n1)C(C)(C)O |
SMILES | CACTVS | 3.385 | CC(C)(O)CCn1cc2cc(NC(=O)c3cccc(n3)C(F)(F)F)c(cc2n1)C(C)(C)O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)(CCn1cc2cc(c(cc2n1)C(C)(C)O)NC(=O)c3cccc(n3)C(F)(F)F)O |
SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(CCn1cc2cc(c(cc2n1)C(C)(C)O)NC(=O)c3cccc(n3)C(F)(F)F)O |