Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | Brc1cnc(nc1Nc2ccccc2)Nc3ccc(OCC(O)CN(C)C)cc3 |
SMILES_CANONICAL | CACTVS | 3.341 | CN(C)C[C@H](O)COc1ccc(Nc2ncc(Br)c(Nc3ccccc3)n2)cc1 |
SMILES | CACTVS | 3.341 | CN(C)C[CH](O)COc1ccc(Nc2ncc(Br)c(Nc3ccccc3)n2)cc1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CN(C)C[C@@H](COc1ccc(cc1)Nc2ncc(c(n2)Nc3ccccc3)Br)O |
SMILES | OpenEye OEToolkits | 1.5.0 | CN(C)CC(COc1ccc(cc1)Nc2ncc(c(n2)Nc3ccccc3)Br)O |
InChI | InChI | 1.03 | InChI=1S/C21H24BrN5O2/c1-27(2)13-17(28)14-29-18-10-8-16(9-11-18)25-21-23-12-19(22)20(26-21)24-15-6-4-3-5-7-15/h3-12,17,28H,13-14H2,1-2H3,(H2,23,24,25,26)/t17-/m0/s1 |
InChIKey | InChI | 1.03 | MEIJADBULOETOV-KRWDZBQOSA-N |