[
  {
    "molid": "mol10697",
    "smiles": "CCNc1nc(=O)n(C)cc1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCNc1nc(=O)n(C)cc1C",
        "std_free_energy": -6.302209854125977,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCNc1[nH+]c(=O)n(C)cc1C",
        "std_free_energy": -2.0678162574768066,
        "relative_population": 0.584089640069594
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC[NH2+]c1nc(=O)n(C)cc1C",
        "std_free_energy": -1.7282315492630005,
        "relative_population": 0.41591035993040615
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.58,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]