種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c4(ccc(C1CCNCC1COc2cc3c(cc2)OCO3)cc4)Br |
InChI | InChI | 1.03 | InChI=1S/C19H20BrNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1 |
InChIKey | InChI | 1.03 | SESIBYYWBYIMLH-YOEHRIQHSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Brc1ccc(cc1)[C@@H]2CCNC[C@H]2COc3ccc4OCOc4c3 |
SMILES | CACTVS | 3.385 | Brc1ccc(cc1)[CH]2CCNC[CH]2COc3ccc4OCOc4c3 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1[C@@H]2CCNC[C@H]2COc3ccc4c(c3)OCO4)Br |
SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1C2CCNCC2COc3ccc4c(c3)OCO4)Br |