[
  {
    "molid": "mol17674",
    "smiles": "NCCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]CCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1",
        "std_free_energy": -9.738070487976074,
        "relative_population": 0.6888516246529897
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NCCCCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1",
        "std_free_energy": -8.127989768981934,
        "relative_population": 0.1376817937192238
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "NCCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc23)cc1",
        "std_free_energy": -8.232789039611816,
        "relative_population": 0.15289393575290022
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]CCCCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1",
        "std_free_energy": -8.473648071289062,
        "relative_population": 0.27468937397810167
      },
      {
        "id": "2_5",
        "charge": 2,
        "smiles": "[NH3+]CCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc23)cc1",
        "std_free_energy": -9.43770980834961,
        "relative_population": 0.7203251066667746
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.34,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]