種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C(N)c1cc(n(c1)C)c2nc(ncc2)Nc4cc(N3CCN(C)CC3)ccc4OC(F)(F)F |
InChI | InChI | 1.03 | InChI=1S/C22H24F3N7O2/c1-30-7-9-32(10-8-30)15-3-4-19(34-22(23,24)25)17(12-15)29-21-27-6-5-16(28-21)18-11-14(20(26)33)13-31(18)2/h3-6,11-13H,7-10H2,1-2H3,(H2,26,33)(H,27,28,29) |
InChIKey | InChI | 1.03 | HGBZKLOZYQAERY-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | CN1CCN(CC1)c2ccc(OC(F)(F)F)c(Nc3nccc(n3)c4cc(cn4C)C(N)=O)c2 |
SMILES | CACTVS | 3.370 | CN1CCN(CC1)c2ccc(OC(F)(F)F)c(Nc3nccc(n3)c4cc(cn4C)C(N)=O)c2 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | Cn1cc(cc1c2ccnc(n2)Nc3cc(ccc3OC(F)(F)F)N4CCN(CC4)C)C(=O)N |
SMILES | OpenEye OEToolkits | 1.7.2 | Cn1cc(cc1c2ccnc(n2)Nc3cc(ccc3OC(F)(F)F)N4CCN(CC4)C)C(=O)N |