[
  {
    "molid": "mol6975",
    "smiles": "CS(=O)(=O)c1ccnnc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CS(=O)(=O)c1ccnnc1",
        "std_free_energy": -7.157421588897705,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CS(=O)(=O)c1ccn[nH+]c1",
        "std_free_energy": 8.158731460571289,
        "relative_population": 0.281658115216495
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CS(=O)(=O)c1cc[nH+]nc1",
        "std_free_energy": 7.222479820251465,
        "relative_population": 0.718341884783505
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -1.06,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": -1.60000002384186,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]