[
  {
    "molid": "mol19107",
    "smiles": "Nc1nc(S)cc(NCc2ccccc2)n1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Nc1nc(S)cc(NCc2ccccc2)n1",
        "std_free_energy": -7.197994709014893,
        "relative_population": 0.997304370334981
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1nc(S)cc(NCc2ccccc2)[nH+]1",
        "std_free_energy": 2.2382540702819824,
        "relative_population": 0.2501105588142437
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1nc(NCc2ccccc2)cc(S)[nH+]1",
        "std_free_energy": 2.536959171295166,
        "relative_population": 0.18552654181055533
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1nc(S)cc([NH2+]Cc2ccccc2)n1",
        "std_free_energy": 2.450932264328003,
        "relative_population": 0.2021934396727593
      },
      {
        "id": "1_7",
        "charge": 1,
        "smiles": "[NH3+]c1nc(S)cc(NCc2ccccc2)n1",
        "std_free_energy": 1.877992868423462,
        "relative_population": 0.35858447153958145
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.33,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]