種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.03 | InChI=1S/C22H18ClN7O/c1-13(22-26-7-3-8-27-22)28-18-11-20(31)30(2)19-5-4-14(10-15(18)19)29-17-6-9-25-21(23)16(17)12-24/h3-11,13,28H,1-2H3,(H,25,29)/t13-/m1/s1 |
InChIKey | InChI | 1.03 | NZWNGZWURJFQPT-CYBMUJFWSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](NC1=CC(=O)N(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc12)c4ncccn4 |
SMILES | CACTVS | 3.385 | C[CH](NC1=CC(=O)N(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc12)c4ncccn4 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H](c1ncccn1)NC2=CC(=O)N(c3c2cc(cc3)Nc4ccnc(c4C#N)Cl)C |
SMILES | OpenEye OEToolkits | 2.0.7 | CC(c1ncccn1)NC2=CC(=O)N(c3c2cc(cc3)Nc4ccnc(c4C#N)Cl)C |