[
  {
    "molid": "mol2824",
    "smiles": "CN(CCO)c1cc2c(=O)n(NS(C)(=O)=O)c(=O)[nH]c2cc1C(F)(F)F",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN(CCO)c1cc2c(=O)n(NS(C)(=O)=O)c(=O)[n-]c2cc1C(F)(F)F",
        "std_free_energy": -3.35595703125,
        "relative_population": 0.4067625567987169
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CN(CCO)c1cc2c(=O)n([N-]S(C)(=O)=O)c(=O)[nH]c2cc1C(F)(F)F",
        "std_free_energy": -3.7333221435546875,
        "relative_population": 0.5932374432012831
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CN(CCO)c1cc2c(=O)n([N-]S(C)(=O)=O)c(=O)[n-]c2cc1C(F)(F)F",
        "std_free_energy": 5.4116973876953125,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.3,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Novartis"
      }
    ]
  }
]