[
  {
    "molid": "mol17667",
    "smiles": "NCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NCCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1",
        "std_free_energy": -8.87818431854248,
        "relative_population": 0.196564641602735
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]CCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1",
        "std_free_energy": -9.996147155761719,
        "relative_population": 0.6012159449084191
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "NCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1",
        "std_free_energy": -8.826623916625977,
        "relative_population": 0.18668653748258024
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "[NH3+]CCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1",
        "std_free_energy": -10.253341674804688,
        "relative_population": 0.3758805727396032
      },
      {
        "id": "2_5",
        "charge": 2,
        "smiles": "[NH3+]CCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1",
        "std_free_energy": -10.752408981323242,
        "relative_population": 0.6191445540431302
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.91,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]