[
  {
    "molid": "mol16184",
    "smiles": "COc1cc(NS(=O)(=O)C(F)(F)F)cc(OC)c1Oc1ccc(C#N)c(Cl)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(NS(=O)(=O)C(F)(F)F)cc(OC)c1Oc1ccc(C#N)c(Cl)c1",
        "std_free_energy": -3.0601673126220703,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1cc([N-]S(=O)(=O)C(F)(F)F)cc(OC)c1Oc1ccc(C#N)c(Cl)c1",
        "std_free_energy": -8.909235000610352,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]