[
  {
    "molid": "mol36190",
    "smiles": "N#Cc1ccc2[nH]c(-c3ccccc3NS(=O)(=O)c3ccc(OCC(=O)O)cc3)nc2c1",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "N#Cc1ccc2[nH]c(-c3ccccc3NS(=O)(=O)c3ccc(OCC(=O)[O-])cc3)[nH+]c2c1",
        "std_free_energy": -3.136772871017456,
        "relative_population": 0.38641710805098967
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "N#Cc1ccc2[nH]c(-c3ccccc3NS(=O)(=O)c3ccc(OCC(=O)O)cc3)nc2c1",
        "std_free_energy": -3.554230213165283,
        "relative_population": 0.5866185148294545
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "N#Cc1ccc2[nH]c(-c3ccccc3NS(=O)(=O)c3ccc(OCC(=O)[O-])cc3)nc2c1",
        "std_free_energy": -10.922322273254395,
        "relative_population": 0.9984523321016302
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.21000003814697,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]