[
  {
    "molid": "mol2441",
    "smiles": "CN(c1ccccn1)S(C)(=O)=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(c1ccccn1)S(C)(=O)=O",
        "std_free_energy": -7.598546028137207,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+](c1ccccn1)S(C)(=O)=O",
        "std_free_energy": 4.655948638916016,
        "relative_population": 0.3872274648479381
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(c1cccc[nH+]1)S(C)(=O)=O",
        "std_free_energy": 4.196967124938965,
        "relative_population": 0.6127725351520619
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.73,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]