[
  {
    "molid": "mol14790",
    "smiles": "CC(C)S(=O)(=O)n1c(N)nc2ccc(C(=CC(N)=O)c3cccc(F)c3)cc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)S(=O)(=O)n1c(N)nc2ccc(C(=CC(N)=O)c3cccc(F)c3)cc21",
        "std_free_energy": -6.822844505310059,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)S(=O)(=O)n1c(N)[nH+]c2ccc(C(=CC(N)=O)c3cccc(F)c3)cc21",
        "std_free_energy": 0.9951847195625305,
        "relative_population": 0.50077588793942
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)S(=O)(=O)n1c([NH3+])nc2ccc(C(=CC(N)=O)c3cccc(F)c3)cc21",
        "std_free_energy": 0.9982882738113403,
        "relative_population": 0.49922411206058
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.41,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.4100001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.41000008583069,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]