種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.03 | InChI=1S/C18H18ClN5O2/c1-3-12(25)10-24-16-8-11(4-5-15(16)23(2)18(24)26)22-14-6-7-21-17(19)13(14)9-20/h4-8,12,25H,3,10H2,1-2H3,(H,21,22)/t12-/m0/s1 |
InChIKey | InChI | 1.03 | YYQGUWHFXVXQOO-LBPRGKRZSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H](O)CN1C(=O)N(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc12 |
SMILES | CACTVS | 3.385 | CC[CH](O)CN1C(=O)N(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc12 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC[C@@H](CN1c2cc(ccc2N(C1=O)C)Nc3ccnc(c3C#N)Cl)O |
SMILES | OpenEye OEToolkits | 2.0.7 | CCC(CN1c2cc(ccc2N(C1=O)C)Nc3ccnc(c3C#N)Cl)O |