[
  {
    "molid": "mol21034",
    "smiles": "CCCn1c(=O)c2nc(-c3ccccc3N)[nH]c2n(CCC)c1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCn1c(=O)c2nc(-c3ccccc3N)[nH]c2n(CCC)c1=O",
        "std_free_energy": -6.283523082733154,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCCn1c(=O)c2nc(-c3ccccc3N)[n-]c2n(CCC)c1=O",
        "std_free_energy": -2.4261534214019775,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.1,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]