[
  {
    "molid": "mol21175",
    "smiles": "NS(=O)(=O)c1cc(S(=O)(=O)c2ccc(O)cc2)co1",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[NH-]S(=O)(=O)c1cc(S(=O)(=O)c2ccc(O)cc2)co1",
        "std_free_energy": -1.603946328163147,
        "relative_population": 0.18067674941926343
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "NS(=O)(=O)c1cc(S(=O)(=O)c2ccc([O-])cc2)co1",
        "std_free_energy": -3.115715503692627,
        "relative_population": 0.8193232505807365
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "[NH-]S(=O)(=O)c1cc(S(=O)(=O)c2ccc([O-])cc2)co1",
        "std_free_energy": 5.477945327758789,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.5,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 9.35,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]