種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | Brc1ccc(cc1)C4CCNCC4OCc3cc2ccccc2cc3 |
SMILES_CANONICAL | CACTVS | 3.341 | Brc1ccc(cc1)[C@H]2CCNC[C@@H]2OCc3ccc4ccccc4c3 |
SMILES | CACTVS | 3.341 | Brc1ccc(cc1)[CH]2CCNC[CH]2OCc3ccc4ccccc4c3 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc2cc(ccc2c1)CO[C@H]3CNCC[C@@H]3c4ccc(cc4)Br |
SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc2cc(ccc2c1)COC3CNCCC3c4ccc(cc4)Br |
InChI | InChI | 1.03 | InChI=1S/C22H22BrNO/c23-20-9-7-18(8-10-20)21-11-12-24-14-22(21)25-15-16-5-6-17-3-1-2-4-19(17)13-16/h1-10,13,21-22,24H,11-12,14-15H2/t21-,22+/m1/s1 |
InChIKey | InChI | 1.03 | UHWXWBPDHHMNSG-YADHBBJMSA-N |