[
  {
    "molid": "mol18591",
    "smiles": "COc1cc(Nc2c3ccccc3nc3ccccc23)ccc1NS(C)(=O)=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(Nc2c3ccccc3nc3ccccc23)ccc1NS(C)(=O)=O",
        "std_free_energy": -5.093613624572754,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc(Nc2c3ccccc3[nH+]c3ccccc23)ccc1NS(C)(=O)=O",
        "std_free_energy": -8.949373245239258,
        "relative_population": 0.5654360445371632
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc([NH2+]c2c3ccccc3nc3ccccc23)ccc1NS(C)(=O)=O",
        "std_free_energy": -8.59244441986084,
        "relative_population": 0.39570475632897734
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.03,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]