[
  {
    "molid": "mol16396",
    "smiles": "CC1=NN(c2ccc(OCc3no[n+]([O-])c3C#N)cc2)C(=O)C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC1=NN(c2ccc(OCc3no[n+]([O-])c3C#N)cc2)C(=O)C1",
        "std_free_energy": -5.629097938537598,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC1=NN(c2ccc(O[CH-]c3no[n+]([O-])c3C#N)cc2)C(=O)C1",
        "std_free_energy": -6.651605606079102,
        "relative_population": 0.9801913854740507
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.06,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]