[
  {
    "molid": "mol16662",
    "smiles": "CN1CCN(CC(=O)Nc2cc(-n3cccn3)nc(-c3ccco3)n2)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN1CCN(CC(=O)Nc2cc(-n3cccn3)nc(-c3ccco3)n2)CC1",
        "std_free_energy": -6.296239852905273,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+]1CCN(CC(=O)Nc2cc(-n3cccn3)nc(-c3ccco3)n2)CC1",
        "std_free_energy": -8.18150806427002,
        "relative_population": 0.6945856788623547
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN1CC[NH+](CC(=O)Nc2cc(-n3cccn3)nc(-c3ccco3)n2)CC1",
        "std_free_energy": -7.268910884857178,
        "relative_population": 0.27886236449126167
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]