[
  {
    "molid": "mol21161",
    "smiles": "CN1CCN(Cc2ccc(S(=O)(=O)c3csc(S(N)(=O)=O)c3)cc2)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN1CCN(Cc2ccc(S(=O)(=O)c3csc(S(N)(=O)=O)c3)cc2)CC1",
        "std_free_energy": -5.072129726409912,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+]1CCN(Cc2ccc(S(=O)(=O)c3csc(S(N)(=O)=O)c3)cc2)CC1",
        "std_free_energy": -7.146039009094238,
        "relative_population": 0.6889899837909643
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN1CC[NH+](Cc2ccc(S(=O)(=O)c3csc(S(N)(=O)=O)c3)cc2)CC1",
        "std_free_energy": -6.341922760009766,
        "relative_population": 0.30831145343993155
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN1CCN(Cc2ccc(S(=O)(=O)c3csc(S([NH-])(=O)=O)c3)cc2)CC1",
        "std_free_energy": -0.3891278803348541,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.25,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 7.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]