[
  {
    "molid": "mol17673",
    "smiles": "NCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1",
    "microspecies": [
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]CCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1",
        "std_free_energy": -9.750467300415039,
        "relative_population": 0.6930614065929009
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "NCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc23)cc1",
        "std_free_energy": -8.188041687011719,
        "relative_population": 0.1452843696246903
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "NCCCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1",
        "std_free_energy": -8.193880081176758,
        "relative_population": 0.14613507800951772
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "[NH3+]CCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc23)cc1",
        "std_free_energy": -9.449572563171387,
        "relative_population": 0.7610257925091756
      },
      {
        "id": "2_6",
        "charge": 2,
        "smiles": "[NH3+]CCCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1",
        "std_free_energy": -8.277304649353027,
        "relative_population": 0.2356621794173027
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.36,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]