[
  {
    "molid": "mol2925",
    "smiles": "Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O",
        "std_free_energy": -4.093660831451416,
        "relative_population": 0.9986886032451986
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)[O-]",
        "std_free_energy": -10.683372497558594,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Novartis"
      }
    ]
  }
]