[
  {
    "molid": "mol20281",
    "smiles": "CNS(=O)(=O)c1ccc(N)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNS(=O)(=O)c1ccc(N)cc1",
        "std_free_energy": -7.559247970581055,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH2+]S(=O)(=O)c1ccc(N)cc1",
        "std_free_energy": 4.24983549118042,
        "relative_population": 0.2717212168372399
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNS(=O)(=O)c1ccc([NH3+])cc1",
        "std_free_energy": 3.263928174972534,
        "relative_population": 0.7282787831627602
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C[N-]S(=O)(=O)c1ccc(N)cc1",
        "std_free_energy": 1.000844120979309,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.77,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 2.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]