[
  {
    "molid": "mol36389",
    "smiles": "CN(C)c1ccc(NS(=O)(=O)c2ccc(OCC(=O)O)cc2)c(-c2nc3ccccc3[nH]2)c1",
    "microspecies": [
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "CN(C)c1ccc(NS(=O)(=O)c2ccc(OCC(=O)[O-])cc2)c(-c2nc3ccccc3[nH]2)c1",
        "std_free_energy": -10.95750904083252,
        "relative_population": 0.9998674992214165
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CN(C)c1ccc(NS(=O)(=O)c2ccc(OCC(=O)[O-])cc2)c(-c2nc3ccccc3[n-]2)c1",
        "std_free_energy": 1.8939368724822998,
        "relative_population": 0.06382144395971809
      },
      {
        "id": "-2_6",
        "charge": -2,
        "smiles": "CN(C)c1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)[O-])cc2)c(-c2nc3ccccc3[nH]2)c1",
        "std_free_energy": -0.7910908460617065,
        "relative_population": 0.9355335092080528
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.01000022888184,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]