[
  {
    "molid": "mol16151",
    "smiles": "CCN1CC(n2nccc2-c2cc(Cl)ccc2Oc2ccc(S(=O)(=O)Nc3cscn3)cc2C#N)C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN1CC(n2nccc2-c2cc(Cl)ccc2Oc2ccc(S(=O)(=O)Nc3cscn3)cc2C#N)C1",
        "std_free_energy": -4.488602638244629,
        "relative_population": 1.0
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC[NH+]1CC(n2nccc2-c2cc(Cl)ccc2Oc2ccc(S(=O)(=O)Nc3cscn3)cc2C#N)C1",
        "std_free_energy": -5.430437088012695,
        "relative_population": 0.9364906448684291
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCN1CC(n2nccc2-c2cc(Cl)ccc2Oc2ccc(S(=O)(=O)[N-]c3cscn3)cc2C#N)C1",
        "std_free_energy": -2.5630083084106445,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.4,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 6.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]