種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.03 | InChI=1S/C28H31F3N6O/c1-19-15-37(25-13-32-18-33-14-25)17-22-11-21(3-4-26(19)22)27(38)34-24-10-20(9-23(12-24)28(29,30)31)16-36-7-5-35(2)6-8-36/h3-4,9-14,18-19H,5-8,15-17H2,1-2H3,(H,34,38)/t19-/m1/s1 |
InChIKey | InChI | 1.03 | YXESXLYKZKCWFJ-LJQANCHMSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1CN(Cc2cc(ccc12)C(=O)Nc3cc(CN4CCN(C)CC4)cc(c3)C(F)(F)F)c5cncnc5 |
SMILES | CACTVS | 3.385 | C[CH]1CN(Cc2cc(ccc12)C(=O)Nc3cc(CN4CCN(C)CC4)cc(c3)C(F)(F)F)c5cncnc5 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | C[C@@H]1CN(Cc2c1ccc(c2)C(=O)Nc3cc(cc(c3)C(F)(F)F)CN4CCN(CC4)C)c5cncnc5 |
SMILES | OpenEye OEToolkits | 2.0.4 | CC1CN(Cc2c1ccc(c2)C(=O)Nc3cc(cc(c3)C(F)(F)F)CN4CCN(CC4)C)c5cncnc5 |