Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | Brc3ccc(c1c2ccc(OC/C=C/CN(C\C=C)C)cc2oc1)cc3 |
SMILES_CANONICAL | CACTVS | 3.341 | CN(CC=C)C\C=C\COc1ccc2c(occ2c3ccc(Br)cc3)c1 |
SMILES | CACTVS | 3.341 | CN(CC=C)CC=CCOc1ccc2c(occ2c3ccc(Br)cc3)c1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[N@@](CC=C)C\C=C\COc1ccc2c(c1)occ2c3ccc(cc3)Br |
SMILES | OpenEye OEToolkits | 1.5.0 | CN(CC=C)CC=CCOc1ccc2c(c1)occ2c3ccc(cc3)Br |
InChI | InChI | 1.03 | InChI=1S/C22H22BrNO2/c1-3-12-24(2)13-4-5-14-25-19-10-11-20-21(16-26-22(20)15-19)17-6-8-18(23)9-7-17/h3-11,15-16H,1,12-14H2,2H3/b5-4+ |
InChIKey | InChI | 1.03 | KCNKJCHARANTIP-SNAWJCMRSA-N |