[
  {
    "molid": "mol2829",
    "smiles": "CN1c2ccc(C#N)cc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN1c2ccc(C#N)cc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C",
        "std_free_energy": -4.880168437957764,
        "relative_population": 0.7080760815104031
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CN1c2ccc(C#N)cc2[NH+]=C(c2ccc(C(=O)[O-])cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C",
        "std_free_energy": -3.9826536178588867,
        "relative_population": 0.28859858044997344
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN1c2ccc(C#N)cc2N=C(c2ccc(C(=O)[O-])cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C",
        "std_free_energy": -9.543254852294922,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Novartis"
      }
    ]
  }
]