Type | Program | Version | Descriptor |
InChI | InChI | 1.03 | InChI=1S/C23H26BrFN4O2/c1-14(2)28-10-4-5-16(12-28)13-29-15(3)26-19-7-9-21(27-22(19)23(29)30)31-20-8-6-17(24)11-18(20)25/h6-9,11,14,16H,4-5,10,12-13H2,1-3H3/t16-/m0/s1 |
InChIKey | InChI | 1.03 | LMBFVVBQYYWDKN-INIZCTEOSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(C)N1CCC[C@@H](C1)CN2C(=Nc3ccc(Oc4ccc(Br)cc4F)nc3C2=O)C |
SMILES | CACTVS | 3.385 | CC(C)N1CCC[CH](C1)CN2C(=Nc3ccc(Oc4ccc(Br)cc4F)nc3C2=O)C |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC1=Nc2ccc(nc2C(=O)N1C[C@H]3CCCN(C3)C(C)C)Oc4ccc(cc4F)Br |
SMILES | OpenEye OEToolkits | 2.0.6 | CC1=Nc2ccc(nc2C(=O)N1CC3CCCN(C3)C(C)C)Oc4ccc(cc4F)Br |