[
  {
    "molid": "mol16745",
    "smiles": "N#Cc1c(-c2ccc(C(=O)NS(=O)(=O)c3ccccc3)cc2)c2c([nH]c1=O)-c1ccccc1OC2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N#Cc1c(-c2ccc(C(=O)NS(=O)(=O)c3ccccc3)cc2)c2c([nH]c1=O)-c1ccccc1OC2",
        "std_free_energy": -4.1937575340271,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "N#Cc1c(-c2ccc(C(=O)[N-]S(=O)(=O)c3ccccc3)cc2)c2c([nH]c1=O)-c1ccccc1OC2",
        "std_free_energy": -9.528788566589355,
        "relative_population": 0.9928293025157836
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]