Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | CC(C)CC1C(C(=O)Nc2nc(Br)c(cc2)c2ncccn2)C1(C)C |
InChI | InChI | 1.06 | InChI=1S/C19H23BrN4O/c1-11(2)10-13-15(19(13,3)4)18(25)24-14-7-6-12(16(20)23-14)17-21-8-5-9-22-17/h5-9,11,13,15H,10H2,1-4H3,(H,23,24,25)/t13-,15+/m0/s1 |
InChIKey | InChI | 1.06 | KQDXNUOVSJVMBP-DZGCQCFKSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@H]1[C@H](C(=O)Nc2ccc(c(Br)n2)c3ncccn3)C1(C)C |
SMILES | CACTVS | 3.385 | CC(C)C[CH]1[CH](C(=O)Nc2ccc(c(Br)n2)c3ncccn3)C1(C)C |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)C[C@H]1[C@@H](C1(C)C)C(=O)Nc2ccc(c(n2)Br)c3ncccn3 |
SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CC1C(C1(C)C)C(=O)Nc2ccc(c(n2)Br)c3ncccn3 |