[
  {
    "molid": "mol14880",
    "smiles": "Cc1ccc(S(=O)(=O)NCCC(=N)N(C)C)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccc(S(=O)(=O)NCCC(=N)N(C)C)cc1",
        "std_free_energy": -3.615328788757324,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccc(S(=O)(=O)NCCC(=[NH2+])N(C)C)cc1",
        "std_free_energy": -10.730400085449219,
        "relative_population": 0.88387297806649
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ccc(S(=O)(=O)[NH2+]CCC(=N)N(C)C)cc1",
        "std_free_energy": -8.70077133178711,
        "relative_population": 0.11612702193350997
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1ccc(S(=O)(=O)NCCC(=[N-])N(C)C)cc1",
        "std_free_energy": 9.501590728759766,
        "relative_population": 0.1553407542472966
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Cc1ccc(S(=O)(=O)[N-]CCC(=N)N(C)C)cc1",
        "std_free_energy": 7.808278560638428,
        "relative_population": 0.8446592457527033
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.4,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.84,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.8400002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.84000015258789,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]