[
  {
    "molid": "mol15393",
    "smiles": "Cc1ccc(C(=O)NS(=O)(=O)c2ccc(N)cc2)cc1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccc(C(=O)NS(=O)(=O)c2ccc(N)cc2)cc1C",
        "std_free_energy": -5.304786682128906,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1ccc(C(=O)[N-]S(=O)(=O)c2ccc(N)cc2)cc1C",
        "std_free_energy": -9.98538589477539,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.66,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.6599998,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.65999984741211,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.95,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]