[
  {
    "molid": "mol7312",
    "smiles": "Nc1ncc(Oc2ccccc2)c(N)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ncc(Oc2ccccc2)c(N)n1",
        "std_free_energy": -5.87123966217041,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1nc([NH3+])ncc1Oc1ccccc1",
        "std_free_energy": -3.6525583267211914,
        "relative_population": 0.34833258734975003
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1ncc(Oc2ccccc2)c(N)[nH+]1",
        "std_free_energy": -2.896427869796753,
        "relative_population": 0.16353503966017613
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1ncc(Oc2ccccc2)c([NH3+])n1",
        "std_free_energy": -3.1859841346740723,
        "relative_population": 0.21845576425159935
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1nc(N)c(Oc2ccccc2)c[nH+]1",
        "std_free_energy": -3.3966240882873535,
        "relative_population": 0.2696766087384745
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.26,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.26000022888184,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]