種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Clc1ncccc1Cc1nnc2cc(ccn21)c1nc(ncc1)NC1CCOCC1 |
InChI | InChI | 1.06 | InChI=1S/C21H20ClN7O/c22-20-15(2-1-7-23-20)13-19-28-27-18-12-14(4-9-29(18)19)17-3-8-24-21(26-17)25-16-5-10-30-11-6-16/h1-4,7-9,12,16H,5-6,10-11,13H2,(H,24,25,26) |
InChIKey | InChI | 1.06 | UQRPUOPKEWNJNL-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Clc1ncccc1Cc2nnc3cc(ccn23)c4ccnc(NC5CCOCC5)n4 |
SMILES | CACTVS | 3.385 | Clc1ncccc1Cc2nnc3cc(ccn23)c4ccnc(NC5CCOCC5)n4 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(c(nc1)Cl)Cc2nnc3n2ccc(c3)c4ccnc(n4)NC5CCOCC5 |
SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c(nc1)Cl)Cc2nnc3n2ccc(c3)c4ccnc(n4)NC5CCOCC5 |