種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C(NCc4nc(c3nc2nc(c1ncn(c1c2c3)C)NC)ccc4)COC |
InChI | InChI | 1.03 | InChI=1S/C19H21N7O2/c1-20-19-16-17(26(2)10-22-16)12-7-14(24-18(12)25-19)13-6-4-5-11(23-13)8-21-15(27)9-28-3/h4-7,10H,8-9H2,1-3H3,(H,21,27)(H2,20,24,25) |
InChIKey | InChI | 1.03 | ULTCRVJUAZCGPP-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CNc1nc2[nH]c(cc2c3n(C)cnc13)c4cccc(CNC(=O)COC)n4 |
SMILES | CACTVS | 3.385 | CNc1nc2[nH]c(cc2c3n(C)cnc13)c4cccc(CNC(=O)COC)n4 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CNc1c2c(c3cc([nH]c3n1)c4cccc(n4)CNC(=O)COC)n(cn2)C |
SMILES | OpenEye OEToolkits | 1.9.2 | CNc1c2c(c3cc([nH]c3n1)c4cccc(n4)CNC(=O)COC)n(cn2)C |