[
  {
    "molid": "mol3607",
    "smiles": "Nc1cccnc1C(=O)O",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Nc1ccc[nH+]c1C(=O)[O-]",
        "std_free_energy": -10.261713027954102,
        "relative_population": 0.9358117415049195
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1ccc[nH+]c1C(=O)O",
        "std_free_energy": 2.322727680206299,
        "relative_population": 0.6928327729986109
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "[NH3+]c1cccnc1C(=O)O",
        "std_free_energy": 3.1361637115478516,
        "relative_population": 0.3071550380121996
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1cccnc1C(=O)[O-]",
        "std_free_energy": -8.704923629760742,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.18,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.1799998,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.17999982833862,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.33,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]