種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | N#CC(c5cc(F)c6C(=O)N(c1cccc(c1CO)C=2C=C(C(=O)N(C=2)C)Nc4ncc(N3CCN(C)CC3)cc4)CCc6c5)(C)C |
InChI | InChI | 1.03 | InChI=1S/C36H38FN7O3/c1-36(2,22-38)25-16-23-10-11-44(35(47)33(23)29(37)18-25)31-7-5-6-27(28(31)21-45)24-17-30(34(46)42(4)20-24)40-32-9-8-26(19-39-32)43-14-12-41(3)13-15-43/h5-9,16-20,45H,10-15,21H2,1-4H3,(H,39,40) |
InChIKey | InChI | 1.03 | AGMLIXLHTZGRPZ-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CN1CCN(CC1)c2ccc(NC3=CC(=CN(C)C3=O)c4cccc(N5CCc6cc(cc(F)c6C5=O)C(C)(C)C#N)c4CO)nc2 |
SMILES | CACTVS | 3.385 | CN1CCN(CC1)c2ccc(NC3=CC(=CN(C)C3=O)c4cccc(N5CCc6cc(cc(F)c6C5=O)C(C)(C)C#N)c4CO)nc2 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)(C#N)c1cc2c(c(c1)F)C(=O)N(CC2)c3cccc(c3CO)C4=CN(C(=O)C(=C4)Nc5ccc(cn5)N6CCN(CC6)C)C |
SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)(C#N)c1cc2c(c(c1)F)C(=O)N(CC2)c3cccc(c3CO)C4=CN(C(=O)C(=C4)Nc5ccc(cn5)N6CCN(CC6)C)C |