[
  {
    "molid": "mol17668",
    "smiles": "NCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]CCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1",
        "std_free_energy": -10.130315780639648,
        "relative_population": 0.6068169840272384
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1",
        "std_free_energy": -8.89743423461914,
        "relative_population": 0.17685774176200333
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "NCCCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1",
        "std_free_energy": -9.021296501159668,
        "relative_population": 0.20017819744918772
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "[NH3+]CCCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1",
        "std_free_energy": -10.925146102905273,
        "relative_population": 0.46695518610515757
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "[NH3+]CCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1",
        "std_free_energy": -11.048386573791504,
        "relative_population": 0.5281993465412584
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.92,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]