[
  {
    "molid": "mol7240",
    "smiles": "Cc1ncc(C#N)c(N(C)C)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ncc(C#N)c(N(C)C)n1",
        "std_free_energy": -7.271358013153076,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ncc(C#N)c([NH+](C)C)n1",
        "std_free_energy": 0.7687900066375732,
        "relative_population": 0.46960368466625635
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ncc(C#N)c(N(C)C)[nH+]1",
        "std_free_energy": 1.2582142353057861,
        "relative_population": 0.2878573043112628
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1nc(N(C)C)c(C#N)c[nH+]1",
        "std_free_energy": 1.4295165538787842,
        "relative_population": 0.242539011022481
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.37,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]