[
  {
    "molid": "mol21671",
    "smiles": "N#Cc1cccc(-c2cccc(-c3nn[nH]n3)c2)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N#Cc1cccc(-c2cccc(-c3nn[nH]n3)c2)c1",
        "std_free_energy": -3.7264750003814697,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N#Cc1cccc(-c2cccc(-c3nn[n-]n3)c2)c1",
        "std_free_energy": -8.422533988952637,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]