[
  {
    "molid": "mol7302",
    "smiles": "COC(=O)c1cc(N)nc(N)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COC(=O)c1cc(N)nc(N)n1",
        "std_free_energy": -7.0291056632995605,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COC(=O)c1cc([NH3+])nc(N)n1",
        "std_free_energy": -0.03629113733768463,
        "relative_population": 0.23801895291151298
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COC(=O)c1cc(N)[nH+]c(N)n1",
        "std_free_energy": 0.09871036559343338,
        "relative_population": 0.20796063389137107
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COC(=O)c1cc(N)nc([NH3+])n1",
        "std_free_energy": -0.27879801392555237,
        "relative_population": 0.30334087742661364
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COC(=O)c1cc(N)nc(N)[nH+]1",
        "std_free_energy": -0.08811620622873306,
        "relative_population": 0.25067953577050234
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.32,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.32000017166138,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]