種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | FC4CCN(C(=O)C(N)C(C(=O)N(C)C)c3ccc(c1ccc2ncnn2c1)cc3)C4 |
SMILES_CANONICAL | CACTVS | 3.341 | CN(C)C(=O)[C@H]([C@H](N)C(=O)N1CC[C@H](F)C1)c2ccc(cc2)c3ccc4ncnn4c3 |
SMILES | CACTVS | 3.341 | CN(C)C(=O)[CH]([CH](N)C(=O)N1CC[CH](F)C1)c2ccc(cc2)c3ccc4ncnn4c3 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CN(C)C(=O)[C@@H](c1ccc(cc1)c2ccc3ncnn3c2)[C@@H](C(=O)N4CC[C@@H](C4)F)N |
SMILES | OpenEye OEToolkits | 1.5.0 | CN(C)C(=O)C(c1ccc(cc1)c2ccc3ncnn3c2)C(C(=O)N4CCC(C4)F)N |
InChI | InChI | 1.03 | InChI=1S/C22H25FN6O2/c1-27(2)21(30)19(20(24)22(31)28-10-9-17(23)12-28)15-5-3-14(4-6-15)16-7-8-18-25-13-26-29(18)11-16/h3-8,11,13,17,19-20H,9-10,12,24H2,1-2H3/t17-,19-,20-/m0/s1 |
InChIKey | InChI | 1.03 | ZNHVIJAGMFQGMS-IHPCNDPISA-N |