[
  {
    "molid": "mol21657",
    "smiles": "N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1-c1cn[nH]c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1-c1cn[nH]c1",
        "std_free_energy": -4.642060279846191,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "N#Cc1cc(S(=O)(=O)[N-]c2ncns2)ccc1Oc1ccc(Cl)cc1-c1cn[nH]c1",
        "std_free_energy": -7.576198577880859,
        "relative_population": 0.9994755304992107
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]