[
  {
    "molid": "mol21416",
    "smiles": "CN(Cc1nc2ccccc2c(=O)[nH]1)Cc1nnc(-c2ccccc2)o1",
    "microspecies": [
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(Cc1[nH]c(=O)c2ccccc2[nH+]1)Cc1nnc(-c2ccccc2)o1",
        "std_free_energy": -3.2347190380096436,
        "relative_population": 0.09541232204140909
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[NH+](Cc1nc2ccccc2c(=O)[nH]1)Cc1nnc(-c2ccccc2)o1",
        "std_free_energy": -5.472160339355469,
        "relative_population": 0.893949274221238
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "C[NH+](Cc1nc2ccccc2c(=O)[nH]1)Cc1n[nH+]c(-c2ccccc2)o1",
        "std_free_energy": 5.305117607116699,
        "relative_population": 0.20133189606282895
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "C[NH+](Cc1[nH]c(=O)c2ccccc2[nH+]1)Cc1nnc(-c2ccccc2)o1",
        "std_free_energy": 4.090227127075195,
        "relative_population": 0.678473383813167
      },
      {
        "id": "2_5",
        "charge": 2,
        "smiles": "C[NH+](Cc1nc2ccccc2c(=O)[nH]1)Cc1[nH+]nc(-c2ccccc2)o1",
        "std_free_energy": 5.825956344604492,
        "relative_population": 0.1195955977815636
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.3,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]