[
  {
    "molid": "mol16462",
    "smiles": "CCC1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccccc3Cl)ccc2NC1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC[C@]1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccccc3Cl)ccc2NC1=O",
        "std_free_energy": -6.223433971405029,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC[C@]1(C)NC(=O)c2cc(S(=O)(=O)[N-]c3ccccc3Cl)ccc2NC1=O",
        "std_free_energy": -2.3974597454071045,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.2,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]