Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | c3(cc(C(=O)N2CCC(n1cc(cn1)Br)C2)nn3)C(C)C |
InChI | InChI | 1.03 | InChI=1S/C14H18BrN5O/c1-9(2)12-5-13(18-17-12)14(21)19-4-3-11(8-19)20-7-10(15)6-16-20/h5-7,9,11H,3-4,8H2,1-2H3,(H,17,18)/t11-/m0/s1 |
InChIKey | InChI | 1.03 | JFPBFPWCRUXYRC-NSHDSACASA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(C)c1cc([nH]n1)C(=O)N2CC[C@@H](C2)n3cc(Br)cn3 |
SMILES | CACTVS | 3.385 | CC(C)c1cc([nH]n1)C(=O)N2CC[CH](C2)n3cc(Br)cn3 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(C)c1cc([nH]n1)C(=O)N2CC[C@@H](C2)n3cc(cn3)Br |
SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)c1cc([nH]n1)C(=O)N2CCC(C2)n3cc(cn3)Br |