Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | Brc1ccc(cc1)C(=O)c3ccc(OC/C=C/CN(C)C2CC2)cc3 |
SMILES_CANONICAL | CACTVS | 3.341 | CN(C/C=C/COc1ccc(cc1)C(=O)c2ccc(Br)cc2)C3CC3 |
SMILES | CACTVS | 3.341 | CN(CC=CCOc1ccc(cc1)C(=O)c2ccc(Br)cc2)C3CC3 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[N@@](C\C=C\COc1ccc(cc1)C(=O)c2ccc(cc2)Br)C3CC3 |
SMILES | OpenEye OEToolkits | 1.5.0 | CN(CC=CCOc1ccc(cc1)C(=O)c2ccc(cc2)Br)C3CC3 |
InChI | InChI | 1.03 | InChI=1S/C21H22BrNO2/c1-23(19-10-11-19)14-2-3-15-25-20-12-6-17(7-13-20)21(24)16-4-8-18(22)9-5-16/h2-9,12-13,19H,10-11,14-15H2,1H3/b3-2+ |
InChIKey | InChI | 1.03 | JAZMZJDLZUDIDG-NSCUHMNNSA-N |