種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | FC(F)(F)C3N(C2=NC(N1CCOCC1)=CC(=O)N2CC3)CC(O)c4ccccc4 |
InChI | InChI | 1.03 | InChI=1S/C20H23F3N4O3/c21-20(22,23)16-6-7-26-18(29)12-17(25-8-10-30-11-9-25)24-19(26)27(16)13-15(28)14-4-2-1-3-5-14/h1-5,12,15-16,28H,6-11,13H2/t15-,16-/m0/s1 |
InChIKey | InChI | 1.03 | PZFUMOISBVVUGC-HOTGVXAUSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | O[C@@H](CN1[C@@H](CCN2C(=O)C=C(N=C12)N3CCOCC3)C(F)(F)F)c4ccccc4 |
SMILES | CACTVS | 3.385 | O[CH](CN1[CH](CCN2C(=O)C=C(N=C12)N3CCOCC3)C(F)(F)F)c4ccccc4 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)[C@H](CN2[C@@H](CCN3C2=NC(=CC3=O)N4CCOCC4)C(F)(F)F)O |
SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)C(CN2C(CCN3C2=NC(=CC3=O)N4CCOCC4)C(F)(F)F)O |