[
  {
    "molid": "mol18196",
    "smiles": "CS(=O)(=O)c1ccc(COc2cccc(NC(=O)C3CCN(c4ccncc4)CC3)c2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CS(=O)(=O)c1ccc(COc2cccc(NC(=O)C3CCN(c4ccncc4)CC3)c2)cc1",
        "std_free_energy": -4.864675045013428,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CS(=O)(=O)c1ccc(COc2cccc(NC(=O)C3CCN(c4cc[nH+]cc4)CC3)c2)cc1",
        "std_free_energy": -8.180259704589844,
        "relative_population": 0.5691984547580667
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CS(=O)(=O)c1ccc(COc2cccc(NC(=O)C3CC[NH+](c4ccncc4)CC3)c2)cc1",
        "std_free_energy": -7.901678085327148,
        "relative_population": 0.43080154524193326
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]