[
  {
    "molid": "mol7247",
    "smiles": "Nc1ncc(Cc2ccccc2)c(N)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ncc(Cc2ccccc2)c(N)n1",
        "std_free_energy": -5.445700168609619,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1nc(N)c(Cc2ccccc2)c[nH+]1",
        "std_free_energy": -4.969293117523193,
        "relative_population": 0.21917510896402773
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1nc([NH3+])ncc1Cc1ccccc1",
        "std_free_energy": -5.476006507873535,
        "relative_population": 0.3637927673263395
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1ncc(Cc2ccccc2)c(N)[nH+]1",
        "std_free_energy": -4.536592483520508,
        "relative_population": 0.14219087720394477
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1ncc(Cc2ccccc2)c([NH3+])n1",
        "std_free_energy": -5.195615768432617,
        "relative_population": 0.27484124650568803
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.27,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.26999998092651,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]