[
  {
    "molid": "mol7846",
    "smiles": "NC(=O)c1ncc2ccccc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NC(=O)c1ncc2ccccc2n1",
        "std_free_energy": -7.717161178588867,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NC(=O)c1ncc2ccccc2[nH+]1",
        "std_free_energy": 5.4860615730285645,
        "relative_population": 0.6457321002637607
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NC(=O)c1nc2ccccc2c[nH+]1",
        "std_free_energy": 6.086392879486084,
        "relative_population": 0.35426789973623923
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 0.53,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 0.529999971389771,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]