[
  {
    "molid": "mol17237",
    "smiles": "NS(=O)(=O)Oc1ccc(C(=O)OC2CCCC2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NS(=O)(=O)Oc1ccc(C(=O)OC2CCCC2)cc1",
        "std_free_energy": -5.4242048263549805,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[NH-]S(=O)(=O)Oc1ccc(C(=O)OC2CCCC2)cc1",
        "std_free_energy": -1.184833288192749,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.73,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]