[
  {
    "molid": "mol18607",
    "smiles": "CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)c([N+](=O)[O-])c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)c([N+](=O)[O-])c1",
        "std_free_energy": -5.347541332244873,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3ccccc23)c([N+](=O)[O-])c1",
        "std_free_energy": -3.6242687702178955,
        "relative_population": 0.08017291648035095
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3ccccc23)c([N+](=O)[O-])c1",
        "std_free_energy": -4.822902202606201,
        "relative_population": 0.26581994749734955
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc23)c([N+](=O)[O-])c1",
        "std_free_energy": -5.723201274871826,
        "relative_population": 0.6540071360222995
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.86,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]