Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | Brc1cnc3c(c1N2CC(OCC2)CN)cnn3 |
SMILES_CANONICAL | CACTVS | 3.352 | NC[C@H]1CN(CCO1)c2c(Br)cnc3[nH]ncc23 |
SMILES | CACTVS | 3.352 | NC[CH]1CN(CCO1)c2c(Br)cnc3[nH]ncc23 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.6.1 | c1c2c(c(cnc2[nH]n1)Br)N3CCO[C@H](C3)CN |
SMILES | OpenEye OEToolkits | 1.6.1 | c1c2c(c(cnc2[nH]n1)Br)N3CCOC(C3)CN |
InChI | InChI | 1.03 | InChI=1S/C11H14BrN5O/c12-9-5-14-11-8(4-15-16-11)10(9)17-1-2-18-7(3-13)6-17/h4-5,7H,1-3,6,13H2,(H,14,15,16)/t7-/m0/s1 |
InChIKey | InChI | 1.03 | BJUBFXSKTBULRW-ZETCQYMHSA-N |