種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.06 | InChI=1S/C21H21ClN4OS/c1-21(2,26-16-8-6-15(22)7-9-16)20(27)25-17-5-3-4-13(10-17)14-11-18(19(23)24)28-12-14/h3-12,26H,1-2H3,(H3,23,24)(H,25,27) |
InChIKey | InChI | 1.06 | HSJWVLHTKFAHIV-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(Nc1ccc(Cl)cc1)C(=O)Nc2cccc(c2)c3csc(c3)C(N)=N |
SMILES | CACTVS | 3.385 | CC(C)(Nc1ccc(Cl)cc1)C(=O)Nc2cccc(c2)c3csc(c3)C(N)=N |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [H]/N=C(/c1cc(cs1)c2cccc(c2)NC(=O)C(C)(C)Nc3ccc(cc3)Cl)\N |
SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(C(=O)Nc1cccc(c1)c2cc(sc2)C(=N)N)Nc3ccc(cc3)Cl |