[
  {
    "molid": "mol16761",
    "smiles": "CCN(Cc1ccccc1)Cc1no[n+]([O-])c1C#N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(Cc1ccccc1)Cc1no[n+]([O-])c1C#N",
        "std_free_energy": -6.36442756652832,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[NH+](Cc1ccccc1)Cc1no[n+]([O-])c1C#N",
        "std_free_energy": -3.0406017303466797,
        "relative_population": 0.9657877186939677
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.58,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]