Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | c4cc(N1C(CN(C(CCCC)C1)Cc2n(cnc2)Cc3ccc(Br)cc3)=O)cc(c4)Cl |
InChI | InChI | 1.03 | InChI=1S/C25H28BrClN4O/c1-2-3-6-23-16-31(22-7-4-5-21(27)12-22)25(32)17-29(23)15-24-13-28-18-30(24)14-19-8-10-20(26)11-9-19/h4-5,7-13,18,23H,2-3,6,14-17H2,1H3/t23-/m0/s1 |
InChIKey | InChI | 1.03 | DJAYAIKODCJWBJ-QHCPKHFHSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCCC[C@H]1CN(C(=O)CN1Cc2cncn2Cc3ccc(Br)cc3)c4cccc(Cl)c4 |
SMILES | CACTVS | 3.385 | CCCC[CH]1CN(C(=O)CN1Cc2cncn2Cc3ccc(Br)cc3)c4cccc(Cl)c4 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCC[C@H]1CN(C(=O)CN1Cc2cncn2Cc3ccc(cc3)Br)c4cccc(c4)Cl |
SMILES | OpenEye OEToolkits | 2.0.7 | CCCCC1CN(C(=O)CN1Cc2cncn2Cc3ccc(cc3)Br)c4cccc(c4)Cl |