Type | Program | Version | Descriptor |
InChI | InChI | 1.03 | InChI=1S/C25H33BrN2O2/c1-19(2)25(18-27,21-9-6-7-10-22(21)26)14-8-15-28(3)16-13-20-11-12-23(29-4)24(17-20)30-5/h6-7,9-12,17,19H,8,13-16H2,1-5H3/t25-/m1/s1 |
InChIKey | InChI | 1.03 | KXOBUGZMWSPKEA-RUZDIDTESA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(CCN(C)CCC[C@@](C#N)(C(C)C)c2ccccc2Br)cc1OC |
SMILES | CACTVS | 3.385 | COc1ccc(CCN(C)CCC[C](C#N)(C(C)C)c2ccccc2Br)cc1OC |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.5 | CC(C)[C@@](CCCN(C)CCc1ccc(c(c1)OC)OC)(C#N)c2ccccc2Br |
SMILES | OpenEye OEToolkits | 2.0.5 | CC(C)C(CCCN(C)CCc1ccc(c(c1)OC)OC)(C#N)c2ccccc2Br |