Type | Program | Version | Descriptor |
InChI | InChI | 1.03 | InChI=1S/C17H21BrN4O/c1-21-10-13(12-6-4-3-5-7-12)8-14(11-21)20-15-9-19-22(2)17(23)16(15)18/h3-7,9,13-14,20H,8,10-11H2,1-2H3/t13-,14+/m0/s1 |
InChIKey | InChI | 1.03 | VZAFGXCWAWRULT-UONOGXRCSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CN1C[C@@H](C[C@@H](C1)c2ccccc2)NC3=C(Br)C(=O)N(C)N=C3 |
SMILES | CACTVS | 3.385 | CN1C[CH](C[CH](C1)c2ccccc2)NC3=C(Br)C(=O)N(C)N=C3 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CN1C[C@H](C[C@H](C1)NC2=C(C(=O)N(N=C2)C)Br)c3ccccc3 |
SMILES | OpenEye OEToolkits | 2.0.6 | CN1CC(CC(C1)NC2=C(C(=O)N(N=C2)C)Br)c3ccccc3 |