[
  {
    "molid": "mol21162",
    "smiles": "CN1CCN(Cc2ccccc2S(=O)(=O)c2csc(S(N)(=O)=O)c2)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN1CCN(Cc2ccccc2S(=O)(=O)c2csc(S(N)(=O)=O)c2)CC1",
        "std_free_energy": -5.516925811767578,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN1CC[NH+](Cc2ccccc2S(=O)(=O)c2csc(S(N)(=O)=O)c2)CC1",
        "std_free_energy": -5.862446308135986,
        "relative_population": 0.33090476612347064
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+]1CCN(Cc2ccccc2S(=O)(=O)c2csc(S(N)(=O)=O)c2)CC1",
        "std_free_energy": -6.563298225402832,
        "relative_population": 0.6669282944785996
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN1CCN(Cc2ccccc2S(=O)(=O)c2csc(S([NH-])(=O)=O)c2)CC1",
        "std_free_energy": -0.6791946291923523,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 6.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]