[
  {
    "molid": "mol19757",
    "smiles": "Cc1c(-c2ccc(=O)n(Cc3ccccc3)n2)c2cccc(Br)c2n1CC(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1c(-c2ccc(=O)n(Cc3ccccc3)n2)c2cccc(Br)c2n1CC(=O)O",
        "std_free_energy": -4.476914405822754,
        "relative_population": 0.998666925570178
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1c(-c2ccc(=O)n(Cc3ccccc3)n2)c2cccc(Br)c2n1CC(=O)[O-]",
        "std_free_energy": -10.33560848236084,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.98,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]