[
  {
    "molid": "mol21813",
    "smiles": "NC(=O)NS(=O)(=O)Cc1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NC(=O)NS(=O)(=O)Cc1ccccc1",
        "std_free_energy": -6.352206230163574,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NC(=O)[N-]S(=O)(=O)Cc1ccccc1",
        "std_free_energy": -9.96084213256836,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.09,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Organic Oxygen Acids and Nitrogen Bases"
      },
      {
        "pka_value": 5.09000015258789,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]