[
  {
    "molid": "mol7239",
    "smiles": "CN=c1nc(C)c(C#N)c(C)n1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN=c1nc(C)c(C#N)c(C)n1C",
        "std_free_energy": -5.364261627197266,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN=c1[nH+]c(C)c(C#N)c(C)n1C",
        "std_free_energy": -3.610346555709839,
        "relative_population": 0.28226269583798913
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+]=c1nc(C)c(C#N)c(C)n1C",
        "std_free_energy": -4.543612003326416,
        "relative_population": 0.7177373041620109
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.37,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]