種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | CCc1nc(N)nc(N)c1C#CC(C)c1cc(ccc1Cl)c1ccc(cc1)C(N)=O |
InChI | InChI | 1.03 | InChI=1S/C23H22ClN5O/c1-3-20-17(21(25)29-23(27)28-20)10-4-13(2)18-12-16(9-11-19(18)24)14-5-7-15(8-6-14)22(26)30/h5-9,11-13H,3H2,1-2H3,(H2,26,30)(H4,25,27,28,29)/t13-/m0/s1 |
InChIKey | InChI | 1.03 | LTCWEPCGQPOIRQ-ZDUSSCGKSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCc1nc(N)nc(N)c1C#C[C@H](C)c2cc(ccc2Cl)c3ccc(cc3)C(N)=O |
SMILES | CACTVS | 3.385 | CCc1nc(N)nc(N)c1C#C[CH](C)c2cc(ccc2Cl)c3ccc(cc3)C(N)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCc1c(c(nc(n1)N)N)C#C[C@H](C)c2cc(ccc2Cl)c3ccc(cc3)C(=O)N |
SMILES | OpenEye OEToolkits | 2.0.7 | CCc1c(c(nc(n1)N)N)C#CC(C)c2cc(ccc2Cl)c3ccc(cc3)C(=O)N |