[
  {
    "molid": "mol8230",
    "smiles": "Cn1c2nc(=N)n(C)c(=O)c-2nc(-c2ccccc2)c1-c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1c2nc(=N)n(C)c(=O)c-2nc(-c2ccccc2)c1-c1ccccc1",
        "std_free_energy": -7.014357089996338,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1c2nc(=[NH2+])n(C)c(=O)c-2nc(-c2ccccc2)c1-c1ccccc1",
        "std_free_energy": 1.98201322555542,
        "relative_population": 0.2571735666325212
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1c2[nH+]c(=N)n(C)c(=O)c-2nc(-c2ccccc2)c1-c1ccccc1",
        "std_free_energy": 1.2361230850219727,
        "relative_population": 0.542203479287022
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cn1c2nc(=N)n(C)c(=O)c-2[nH+]c(-c2ccccc2)c1-c1ccccc1",
        "std_free_energy": 2.230337142944336,
        "relative_population": 0.20062295408045674
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.64,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]