[
  {
    "molid": "mol19106",
    "smiles": "Nc1nc(O)cc(NCc2ccccc2)n1",
    "microspecies": [
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "Nc1nc(O)cc(NCc2ccccc2)n1",
        "std_free_energy": -7.406239032745361,
        "relative_population": 0.9999785650162623
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]c1nc(O)cc(NCc2ccccc2)n1",
        "std_free_energy": 1.847451090812683,
        "relative_population": 0.27157466872857866
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1nc(NCc2ccccc2)cc(O)[nH+]1",
        "std_free_energy": 1.6375181674957275,
        "relative_population": 0.33501323812000283
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1nc(O)cc(NCc2ccccc2)[nH+]1",
        "std_free_energy": 1.844581127166748,
        "relative_population": 0.27235519766407335
      },
      {
        "id": "1_7",
        "charge": 1,
        "smiles": "Nc1nc(O)cc([NH2+]Cc2ccccc2)n1",
        "std_free_energy": 2.665280818939209,
        "relative_population": 0.11986994895432279
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.22,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]