種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | n3(c(c(c2cc1cnccc1n2)c(C)n3)O)c5cc(CNC(Nc4ccccc4)=O)ccc5 |
InChI | InChI | 1.03 | InChI=1S/C25H22N6O2/c1-16-23(22-13-18-15-26-11-10-21(18)29-22)24(32)31(30-16)20-9-5-6-17(12-20)14-27-25(33)28-19-7-3-2-4-8-19/h2-13,15,29,32H,14H2,1H3,(H2,27,28,33) |
InChIKey | InChI | 1.03 | NMKKTNKAENJFOY-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cc1nn(c(O)c1c2[nH]c3ccncc3c2)c4cccc(CNC(=O)Nc5ccccc5)c4 |
SMILES | CACTVS | 3.385 | Cc1nn(c(O)c1c2[nH]c3ccncc3c2)c4cccc(CNC(=O)Nc5ccccc5)c4 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1c(c(n(n1)c2cccc(c2)CNC(=O)Nc3ccccc3)O)c4cc5cnccc5[nH]4 |
SMILES | OpenEye OEToolkits | 1.7.6 | Cc1c(c(n(n1)c2cccc(c2)CNC(=O)Nc3ccccc3)O)c4cc5cnccc5[nH]4 |