種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C4c1c(n(cc1C)c2cc(c(c(F)c2)C(=O)N)NC3CCOC3)CC(C)(C)C4 |
InChI | InChI | 1.03 | InChI=1S/C22H26FN3O3/c1-12-10-26(17-8-22(2,3)9-18(27)19(12)17)14-6-15(23)20(21(24)28)16(7-14)25-13-4-5-29-11-13/h6-7,10,13,25H,4-5,8-9,11H2,1-3H3,(H2,24,28)/t13-/m0/s1 |
InChIKey | InChI | 1.03 | GAGDTKJJVCLACJ-ZDUSSCGKSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cc1cn(c2CC(C)(C)CC(=O)c12)c3cc(F)c(C(N)=O)c(N[C@H]4CCOC4)c3 |
SMILES | CACTVS | 3.385 | Cc1cn(c2CC(C)(C)CC(=O)c12)c3cc(F)c(C(N)=O)c(N[CH]4CCOC4)c3 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1cn(c2c1C(=O)CC(C2)(C)C)c3cc(c(c(c3)F)C(=O)N)N[C@H]4CCOC4 |
SMILES | OpenEye OEToolkits | 1.7.6 | Cc1cn(c2c1C(=O)CC(C2)(C)C)c3cc(c(c(c3)F)C(=O)N)NC4CCOC4 |