種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.06 | InChI=1S/C20H21N5O2/c1-13-10-18(26)24(2)23-19(13)14-5-7-16(8-6-14)22-20(27)25-11-15-4-3-9-21-17(15)12-25/h3-9,13H,10-12H2,1-2H3,(H,22,27)/t13-/m1/s1 |
InChIKey | InChI | 1.06 | IJKUAZSSMFHECB-CYBMUJFWSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1CC(=O)N(C)N=C1c2ccc(NC(=O)N3Cc4cccnc4C3)cc2 |
SMILES | CACTVS | 3.385 | C[CH]1CC(=O)N(C)N=C1c2ccc(NC(=O)N3Cc4cccnc4C3)cc2 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H]1CC(=O)N(N=C1c2ccc(cc2)NC(=O)N3Cc4cccnc4C3)C |
SMILES | OpenEye OEToolkits | 2.0.7 | CC1CC(=O)N(N=C1c2ccc(cc2)NC(=O)N3Cc4cccnc4C3)C |