[
  {
    "molid": "mol7264",
    "smiles": "Nc1ncc(-c2cccc(Cl)c2)c(N)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ncc(-c2cccc(Cl)c2)c(N)n1",
        "std_free_energy": -5.885397911071777,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ncc(-c2cccc(Cl)c2)c(N)[nH+]1",
        "std_free_energy": -3.803842067718506,
        "relative_population": 0.14011589866152882
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1nc([NH3+])ncc1-c1cccc(Cl)c1",
        "std_free_energy": -4.573082447052002,
        "relative_population": 0.3023878022594847
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1ncc(-c2cccc(Cl)c2)c([NH3+])n1",
        "std_free_energy": -4.264377593994141,
        "relative_population": 0.2220728439586225
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1nc(N)c(-c2cccc(Cl)c2)c[nH+]1",
        "std_free_energy": -4.6767659187316895,
        "relative_population": 0.335423455120364
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.69999980926514,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]