[
  {
    "molid": "mol17678",
    "smiles": "CN(C)CCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1",
    "microspecies": [
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)CCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc23)cc1",
        "std_free_energy": -8.083319664001465,
        "relative_population": 0.15750855476094183
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[NH+](C)CCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1",
        "std_free_energy": -9.498690605163574,
        "relative_population": 0.6486223900727263
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CN(C)CCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1",
        "std_free_energy": -8.151195526123047,
        "relative_population": 0.16857076548864094
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "C[NH+](C)CCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1",
        "std_free_energy": -7.956902980804443,
        "relative_population": 0.3027711917011138
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "C[NH+](C)CCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc23)cc1",
        "std_free_energy": -8.769250869750977,
        "relative_population": 0.6822016347624053
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.36,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]