[
  {
    "molid": "mol17682",
    "smiles": "Cc1ccc2c(Nc3ccc(NS(=O)(=O)CCCCN)cc3)c3ccc([N+](=O)[O-])cc3nc2c1C",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccc2c(Nc3ccc(NS(=O)(=O)CCCCN)cc3)c3ccc([N+](=O)[O-])cc3[nH+]c2c1C",
        "std_free_energy": -8.043702125549316,
        "relative_population": 0.1540348413146538
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ccc2c(Nc3ccc(NS(=O)(=O)CCCC[NH3+])cc3)c3ccc([N+](=O)[O-])cc3nc2c1C",
        "std_free_energy": -9.538949966430664,
        "relative_population": 0.6870634596001907
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1ccc2c([NH2+]c3ccc(NS(=O)(=O)CCCCN)cc3)c3ccc([N+](=O)[O-])cc3nc2c1C",
        "std_free_energy": -7.982861518859863,
        "relative_population": 0.14494265949324697
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "Cc1ccc2c(Nc3ccc(NS(=O)(=O)CCCC[NH3+])cc3)c3ccc([N+](=O)[O-])cc3[nH+]c2c1C",
        "std_free_energy": -9.21257495880127,
        "relative_population": 0.8245551241297995
      },
      {
        "id": "2_6",
        "charge": 2,
        "smiles": "Cc1ccc2c([NH2+]c3ccc(NS(=O)(=O)CCCC[NH3+])cc3)c3ccc([N+](=O)[O-])cc3nc2c1C",
        "std_free_energy": -7.626466274261475,
        "relative_population": 0.16880349938011086
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.52,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]