種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c3(nc(Nc1ccc(cc1)C#N)nc(n2cnc(CCO)c2)c3)N |
InChI | InChI | 1.03 | InChI=1S/C16H15N7O/c17-8-11-1-3-12(4-2-11)20-16-21-14(18)7-15(22-16)23-9-13(5-6-24)19-10-23/h1-4,7,9-10,24H,5-6H2,(H3,18,20,21,22) |
InChIKey | InChI | 1.03 | OVFXXQZOTWTSJA-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Nc1cc(nc(Nc2ccc(cc2)C#N)n1)n3cnc(CCO)c3 |
SMILES | CACTVS | 3.385 | Nc1cc(nc(Nc2ccc(cc2)C#N)n1)n3cnc(CCO)c3 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc(ccc1C#N)Nc2nc(cc(n2)n3cc(nc3)CCO)N |
SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(ccc1C#N)Nc2nc(cc(n2)n3cc(nc3)CCO)N |