[
  {
    "molid": "mol20700",
    "smiles": "CN1C(=O)C(c2ccccc2)(c2ccccc2)N=C1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN1C(=O)C(c2ccccc2)(c2ccccc2)N=C1N",
        "std_free_energy": -5.808709144592285,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN1C(=O)C(c2ccccc2)(c2ccccc2)[NH+]=C1N",
        "std_free_energy": -3.053084373474121,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]