[
  {
    "molid": "mol17852",
    "smiles": "O=[N+]([O-])c1ccc(Nc2nc(NCCN3CCOCC3)nc(NCCN3CCOCC3)n2)cc1",
    "microspecies": [
      {
        "id": "3_14",
        "charge": 3,
        "smiles": "O=[N+]([O-])c1ccc(Nc2nc(NCC[NH+]3CCOCC3)nc([NH2+]CC[NH+]3CCOCC3)n2)cc1",
        "std_free_energy": 0.16488561034202576,
        "relative_population": 0.2809000636353704
      },
      {
        "id": "3_15",
        "charge": 3,
        "smiles": "O=[N+]([O-])c1ccc(Nc2nc(NCC[NH+]3CCOCC3)nc(NCC[NH+]3CCOCC3)[nH+]2)cc1",
        "std_free_energy": 0.49141719937324524,
        "relative_population": 0.20264736932535057
      },
      {
        "id": "3_21",
        "charge": 3,
        "smiles": "O=[N+]([O-])c1ccc(Nc2nc(NCC[NH+]3CCOCC3)[nH+]c(NCC[NH+]3CCOCC3)n2)cc1",
        "std_free_energy": -0.08502234518527985,
        "relative_population": 0.36064962392476596
      },
      {
        "id": "3_23",
        "charge": 3,
        "smiles": "O=[N+]([O-])c1ccc([NH2+]c2nc(NCC[NH+]3CCOCC3)nc(NCC[NH+]3CCOCC3)n2)cc1",
        "std_free_energy": 0.7558225393295288,
        "relative_population": 0.15556474813329338
      },
      {
        "id": "4_4",
        "charge": 4,
        "smiles": "O=[N+]([O-])c1ccc([NH2+]c2nc(NCC[NH+]3CCOCC3)[nH+]c(NCC[NH+]3CCOCC3)n2)cc1",
        "std_free_energy": 10.215417861938477,
        "relative_population": 0.10702189908554599
      },
      {
        "id": "4_6",
        "charge": 4,
        "smiles": "O=[N+]([O-])c1ccc(Nc2nc([NH2+]CC[NH+]3CCOCC3)nc([NH2+]CCN3CCOCC3)[nH+]2)cc1",
        "std_free_energy": 8.374162673950195,
        "relative_population": 0.6747138437896558
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.26,
        "charge_state_pre": 4,
        "charge_state_post": 3,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]