Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | Brc1ccc(cc1)C(=O)c4ccc(OCC2CC2CN(C\C=C)C3CC3)cc4 |
SMILES_CANONICAL | CACTVS | 3.341 | Brc1ccc(cc1)C(=O)c2ccc(OC[C@H]3C[C@@H]3CN(CC=C)C4CC4)cc2 |
SMILES | CACTVS | 3.341 | Brc1ccc(cc1)C(=O)c2ccc(OC[CH]3C[CH]3CN(CC=C)C4CC4)cc2 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C=CC[N@@](C[C@H]1C[C@@H]1COc2ccc(cc2)C(=O)c3ccc(cc3)Br)C4CC4 |
SMILES | OpenEye OEToolkits | 1.5.0 | C=CCN(CC1CC1COc2ccc(cc2)C(=O)c3ccc(cc3)Br)C4CC4 |
InChI | InChI | 1.03 | InChI=1S/C24H26BrNO2/c1-2-13-26(22-9-10-22)15-19-14-20(19)16-28-23-11-5-18(6-12-23)24(27)17-3-7-21(25)8-4-17/h2-8,11-12,19-20,22H,1,9-10,13-16H2/t19-,20-/m1/s1 |
InChIKey | InChI | 1.03 | ICPGWJRDLWZVKA-WOJBJXKFSA-N |