[
  {
    "molid": "mol18239",
    "smiles": "Cn1c(N)nc2cc[nH]c2c1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1c(N)nc2cc[nH]c2c1=O",
        "std_free_energy": -7.002376556396484,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1c([NH3+])nc2cc[nH]c2c1=O",
        "std_free_energy": -0.7962557673454285,
        "relative_population": 0.2164955443344537
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1c(N)[nH+]c2cc[nH]c2c1=O",
        "std_free_energy": -2.0824625492095947,
        "relative_population": 0.7835044556655463
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]