[
  {
    "molid": "mol18593",
    "smiles": "CCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1",
        "std_free_energy": -5.41352653503418,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1",
        "std_free_energy": -9.419106483459473,
        "relative_population": 0.5722882671445144
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1",
        "std_free_energy": -9.079155921936035,
        "relative_population": 0.4073579432770205
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.18,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]