種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.03 | InChI=1S/C25H30BrN3O3/c26-22-6-4-20(5-7-22)17-28-10-12-29(13-11-28)18-21-2-1-3-23(16-21)27-24(31)25(19-30)8-14-32-15-9-25/h1-7,16,19H,8-15,17-18H2,(H,27,31) |
InChIKey | InChI | 1.03 | PPXXFRMHSKGYSK-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Brc1ccc(CN2CCN(CC2)Cc3cccc(NC(=O)C4(CCOCC4)C=O)c3)cc1 |
SMILES | CACTVS | 3.385 | Brc1ccc(CN2CCN(CC2)Cc3cccc(NC(=O)C4(CCOCC4)C=O)c3)cc1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)NC(=O)C2(CCOCC2)C=O)CN3CCN(CC3)Cc4ccc(cc4)Br |
SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)NC(=O)C2(CCOCC2)C=O)CN3CCN(CC3)Cc4ccc(cc4)Br |