[
  {
    "molid": "mol21158",
    "smiles": "NS(=O)(=O)c1cc(S(=O)(=O)c2ccc(CN3CCOCC3)cc2)cs1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NS(=O)(=O)c1cc(S(=O)(=O)c2ccc(CN3CCOCC3)cc2)cs1",
        "std_free_energy": -6.300591945648193,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NS(=O)(=O)c1cc(S(=O)(=O)c2ccc(C[NH+]3CCOCC3)cc2)cs1",
        "std_free_energy": -4.066023349761963,
        "relative_population": 0.9904794986187329
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[NH-]S(=O)(=O)c1cc(S(=O)(=O)c2ccc(CN3CCOCC3)cc2)cs1",
        "std_free_energy": -1.9974989891052246,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.84,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 5.28,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]