種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | FC4C(N(C(=O)N3CC(c1cc(F)ccc1F)=CC3(c2ccccc2)CO)C)CCN(C)C4 |
SMILES_CANONICAL | CACTVS | 3.341 | CN1CC[C@@H]([C@H](F)C1)N(C)C(=O)N2CC(=C[C@@]2(CO)c3ccccc3)c4cc(F)ccc4F |
SMILES | CACTVS | 3.341 | CN1CC[CH]([CH](F)C1)N(C)C(=O)N2CC(=C[C]2(CO)c3ccccc3)c4cc(F)ccc4F |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[N@]1CC[C@@H]([C@@H](C1)F)N(C)C(=O)N2CC(=C[C@@]2(CO)c3ccccc3)c4cc(ccc4F)F |
SMILES | OpenEye OEToolkits | 1.5.0 | CN1CCC(C(C1)F)N(C)C(=O)N2CC(=CC2(CO)c3ccccc3)c4cc(ccc4F)F |
InChI | InChI | 1.03 | InChI=1S/C25H28F3N3O2/c1-29-11-10-23(22(28)15-29)30(2)24(33)31-14-17(20-12-19(26)8-9-21(20)27)13-25(31,16-32)18-6-4-3-5-7-18/h3-9,12-13,22-23,32H,10-11,14-16H2,1-2H3/t22-,23+,25-/m1/s1 |
InChIKey | InChI | 1.03 | MYBGWENAVMIGMM-GIFXNVAJSA-N |