[
  {
    "molid": "mol4701",
    "smiles": "CC(=O)Nc1ncc2nccnc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)Nc1ncc2nccnc2n1",
        "std_free_energy": -7.816579818725586,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=O)Nc1nc2nccnc2c[nH+]1",
        "std_free_energy": 1.163034200668335,
        "relative_population": 0.30829483522826956
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(=O)Nc1ncc2[nH+]ccnc2n1",
        "std_free_energy": 2.031217098236084,
        "relative_population": 0.12939551024664295
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(=O)Nc1ncc2nccnc2[nH+]1",
        "std_free_energy": 1.344070315361023,
        "relative_population": 0.2572428210045744
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CC(=O)Nc1ncc2ncc[nH+]c2n1",
        "std_free_energy": 1.1735599040985107,
        "relative_population": 0.305066833520513
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.63,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.67000007629395,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]