[
  {
    "molid": "mol17676",
    "smiles": "NCCCCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1",
    "microspecies": [
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]CCCCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1",
        "std_free_energy": -9.72977066040039,
        "relative_population": 0.644736224334689
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "NCCCCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc23)cc1",
        "std_free_energy": -8.322734832763672,
        "relative_population": 0.157875295277651
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "NCCCCCCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1",
        "std_free_energy": -8.429707527160645,
        "relative_population": 0.17570002638986223
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]CCCCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc23)cc1",
        "std_free_energy": -9.202226638793945,
        "relative_population": 0.7530610695487745
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "[NH3+]CCCCCCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1",
        "std_free_energy": -8.055562973022461,
        "relative_population": 0.23924369107627835
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.35,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]