[
  {
    "molid": "mol19317",
    "smiles": "COc1ccc(Cl)cc1NS(=O)(=O)c1ccc(OC)c2c1CC[C@@H](N(C)C)C2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(Cl)cc1NS(=O)(=O)c1ccc(OC)c2c1CC[C@@H](N(C)C)C2",
        "std_free_energy": -2.9664931297302246,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1ccc(Cl)cc1[N-]S(=O)(=O)c1ccc(OC)c2c1CC[C@@H](N(C)C)C2",
        "std_free_energy": 2.3639090061187744,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]