種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c1(c(ccc(c1)F)C#N)Cn4c3C(N2C(N(C(=O)C2)C)=Nc3nc4N5CC(CCC5)N)=O |
InChI | InChI | 1.03 | InChI=1S/C21H21FN8O2/c1-27-16(31)11-30-19(32)17-18(25-20(27)30)26-21(28-6-2-3-15(24)10-28)29(17)9-13-7-14(22)5-4-12(13)8-23/h4-5,7,15H,2-3,6,9-11,24H2,1H3/t15-/m1/s1 |
InChIKey | InChI | 1.03 | KMOYVYIQCXEQDG-OAHLLOKOSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CN1C(=O)CN2C(=O)c3n(Cc4cc(F)ccc4C#N)c(nc3N=C12)N5CCC[C@@H](N)C5 |
SMILES | CACTVS | 3.385 | CN1C(=O)CN2C(=O)c3n(Cc4cc(F)ccc4C#N)c(nc3N=C12)N5CCC[CH](N)C5 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | CN1C(=O)CN2C1=Nc3c(n(c(n3)N4CCC[C@H](C4)N)Cc5cc(ccc5C#N)F)C2=O |
SMILES | OpenEye OEToolkits | 2.0.4 | CN1C(=O)CN2C1=Nc3c(n(c(n3)N4CCCC(C4)N)Cc5cc(ccc5C#N)F)C2=O |