[
  {
    "molid": "mol21415",
    "smiles": "CN(Cc1nc2ccccc2c(=O)[nH]1)Cc1nc(-c2ccccc2)no1",
    "microspecies": [
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN(Cc1[nH]c(=O)c2ccccc2[nH+]1)Cc1nc(-c2ccccc2)no1",
        "std_free_energy": -2.8824174404144287,
        "relative_population": 0.06877351281030811
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "C[NH+](Cc1nc2ccccc2c(=O)[nH]1)Cc1nc(-c2ccccc2)no1",
        "std_free_energy": -5.471518516540527,
        "relative_population": 0.9159115132167241
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+](Cc1nc2ccccc2c(=O)[nH]1)Cc1nc(-c2ccccc2)[nH+]o1",
        "std_free_energy": 5.173100471496582,
        "relative_population": 0.210719754493781
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "C[NH+](Cc1[nH]c(=O)c2ccccc2[nH+]1)Cc1nc(-c2ccccc2)no1",
        "std_free_energy": 4.684115886688232,
        "relative_population": 0.34361218688687245
      },
      {
        "id": "2_6",
        "charge": 2,
        "smiles": "C[NH+](Cc1nc2ccccc2c(=O)[nH]1)Cc1[nH+]c(-c2ccccc2)no1",
        "std_free_energy": 4.430388927459717,
        "relative_population": 0.44285420917325474
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.1,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]