[
  {
    "molid": "mol15427",
    "smiles": "Cc1nn(C)c2c1C(c1ccccc1F)=NCC(=O)N2C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nn(C)c2c1C(c1ccccc1F)=NCC(=O)N2C",
        "std_free_energy": -5.872723579406738,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nn(C)c2c1C(c1ccccc1F)=[NH+]CC(=O)N2C",
        "std_free_energy": -1.7053042650222778,
        "relative_population": 0.7696284821148908
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1[nH+]n(C)c2c1C(c1ccccc1F)=NCC(=O)N2C",
        "std_free_energy": -0.49908965826034546,
        "relative_population": 0.23037151788510926
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.69,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.6900001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.69000005722046,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]