Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | [O-][N+](=O)c1cc(NC2CCCNC2)ccc1CO |
InChI | InChI | 1.03 | InChI=1S/C12H17N3O3/c16-8-9-3-4-10(6-12(9)15(17)18)14-11-2-1-5-13-7-11/h3-4,6,11,13-14,16H,1-2,5,7-8H2/t11-/m0/s1 |
InChIKey | InChI | 1.03 | UMHUFFXXYSYMND-NSHDSACASA-N |
SMILES_CANONICAL | CACTVS | 3.385 | OCc1ccc(N[C@H]2CCCNC2)cc1[N+]([O-])=O |
SMILES | CACTVS | 3.385 | OCc1ccc(N[CH]2CCCNC2)cc1[N+]([O-])=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1N[C@H]2CCCNC2)[N+](=O)[O-])CO |
SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1NC2CCCNC2)[N+](=O)[O-])CO |