[
  {
    "molid": "mol17484",
    "smiles": "Nc1cc(-c2ccncc2)c[nH]c1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1cc(-c2ccncc2)c[nH]c1=O",
        "std_free_energy": -5.909662246704102,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1cc(-c2cc[nH+]cc2)c[nH]c1=O",
        "std_free_energy": -3.419076681137085,
        "relative_population": 0.6933689490435235
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]c1cc(-c2ccncc2)c[nH]c1=O",
        "std_free_energy": -2.6031596660614014,
        "relative_population": 0.30663105095647647
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]