Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | [O-]N2C(CC(Nc1cc(NCCN)c([N+]([O-])=O)cc1[N+]([O-])=O)CC2(C)C)(C)C |
SMILES_CANONICAL | CACTVS | 3.341 | CC1(C)CC(CC(C)(C)N1[O-])Nc2cc(NCCN)c(cc2[N+]([O-])=O)[N+]([O-])=O |
SMILES | CACTVS | 3.341 | CC1(C)CC(CC(C)(C)N1[O-])Nc2cc(NCCN)c(cc2[N+]([O-])=O)[N+]([O-])=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC1(CC(CC(N1[O-])(C)C)Nc2cc(c(cc2[N+](=O)[O-])[N+](=O)[O-])NCCN)C |
SMILES | OpenEye OEToolkits | 1.5.0 | CC1(CC(CC(N1[O-])(C)C)Nc2cc(c(cc2[N+](=O)[O-])[N+](=O)[O-])NCCN)C |
InChI | InChI | 1.03 | InChI=1S/C17H27N6O5/c1-16(2)9-11(10-17(3,4)23(16)28)20-13-7-12(19-6-5-18)14(21(24)25)8-15(13)22(26)27/h7-8,11,19-20H,5-6,9-10,18H2,1-4H3/q-1 |
InChIKey | InChI | 1.03 | FOFORQYTEPGQOY-UHFFFAOYSA-N |