[
  {
    "molid": "mol21305",
    "smiles": "Cc1ccc2c(Nc3ccc(NS(C)(=O)=O)cc3)c3ccc([N+](=O)[O-])cc3nc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccc2c(Nc3ccc(NS(C)(=O)=O)cc3)c3ccc([N+](=O)[O-])cc3nc2c1",
        "std_free_energy": -5.930284023284912,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccc2c(Nc3ccc(NS(C)(=O)=O)cc3)c3ccc([N+](=O)[O-])cc3[nH+]c2c1",
        "std_free_energy": -6.991018295288086,
        "relative_population": 0.5069814491764786
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ccc2c([NH2+]c3ccc(NS(C)(=O)=O)cc3)c3ccc([N+](=O)[O-])cc3nc2c1",
        "std_free_energy": -6.862441539764404,
        "relative_population": 0.4458121424426166
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.81,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]