種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c1(ccc(cc1)CNC(c3ccc(CN2CCNCC2)cc3)=O)NC(=O)NCc4cnccc4 |
InChI | InChI | 1.03 | InChI=1S/C26H30N6O2/c33-25(23-7-3-21(4-8-23)19-32-14-12-27-13-15-32)29-17-20-5-9-24(10-6-20)31-26(34)30-18-22-2-1-11-28-16-22/h1-11,16,27H,12-15,17-19H2,(H,29,33)(H2,30,31,34) |
InChIKey | InChI | 1.03 | UPQVXXVUUYBILK-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | O=C(NCc1cccnc1)Nc2ccc(CNC(=O)c3ccc(CN4CCNCC4)cc3)cc2 |
SMILES | CACTVS | 3.385 | O=C(NCc1cccnc1)Nc2ccc(CNC(=O)c3ccc(CN4CCNCC4)cc3)cc2 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc(cnc1)CNC(=O)Nc2ccc(cc2)CNC(=O)c3ccc(cc3)CN4CCNCC4 |
SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(cnc1)CNC(=O)Nc2ccc(cc2)CNC(=O)c3ccc(cc3)CN4CCNCC4 |