[
  {
    "molid": "mol18806",
    "smiles": "CCOc1cc(C(Nc2ccc3cnccc3c2)C(=O)NS(=O)(=O)c2ccccc2)ccc1OC(C)C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOc1cc([C@@H](Nc2ccc3cnccc3c2)C(=O)NS(=O)(=O)c2ccccc2)ccc1OC(C)C",
        "std_free_energy": -4.741297245025635,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCOc1cc([C@@H](Nc2ccc3cnccc3c2)C(=O)[N-]S(=O)(=O)c2ccccc2)ccc1OC(C)C",
        "std_free_energy": -5.77469539642334,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]