種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | Fc1ccc(cc1N4N=C(C(=O)C)C(c2ccccc2)(CCCN3CCN(C(=O)C)CC3)C4)C |
SMILES_CANONICAL | CACTVS | 3.341 | CC(=O)N1CCN(CCC[C@]2(CN(N=C2C(C)=O)c3cc(C)ccc3F)c4ccccc4)CC1 |
SMILES | CACTVS | 3.341 | CC(=O)N1CCN(CCC[C]2(CN(N=C2C(C)=O)c3cc(C)ccc3F)c4ccccc4)CC1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1ccc(c(c1)N2C[C@@](C(=N2)C(=O)C)(CCCN3CCN(CC3)C(=O)C)c4ccccc4)F |
SMILES | OpenEye OEToolkits | 1.5.0 | Cc1ccc(c(c1)N2CC(C(=N2)C(=O)C)(CCCN3CCN(CC3)C(=O)C)c4ccccc4)F |
InChI | InChI | 1.03 | InChI=1S/C27H33FN4O2/c1-20-10-11-24(28)25(18-20)32-19-27(26(29-32)21(2)33,23-8-5-4-6-9-23)12-7-13-30-14-16-31(17-15-30)22(3)34/h4-6,8-11,18H,7,12-17,19H2,1-3H3/t27-/m0/s1 |
InChIKey | InChI | 1.03 | RYUBEOMELHCHMO-MHZLTWQESA-N |