[
  {
    "molid": "mol16385",
    "smiles": "Cc1ccc(Nc2c(S(=O)(=O)c3ccccc3)cnc3ccc(Cl)cc23)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccc(Nc2c(S(=O)(=O)c3ccccc3)cnc3ccc(Cl)cc23)cc1",
        "std_free_energy": -6.41142463684082,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccc([NH2+]c2c(S(=O)(=O)c3ccccc3)cnc3ccc(Cl)cc23)cc1",
        "std_free_energy": 0.6563923954963684,
        "relative_population": 0.38751690843118763
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ccc(Nc2c(S(=O)(=O)c3ccccc3)c[nH+]c3ccc(Cl)cc23)cc1",
        "std_free_energy": 0.19863054156303406,
        "relative_population": 0.6124830915688123
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.34,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]