[
  {
    "molid": "mol20185",
    "smiles": "CS(=O)(=O)Nc1ccccc1Nc1c2ccccc2nc2ccccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CS(=O)(=O)Nc1ccccc1Nc1c2ccccc2nc2ccccc12",
        "std_free_energy": -4.996590614318848,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CS(=O)(=O)Nc1ccccc1[NH2+]c1c2ccccc2nc2ccccc12",
        "std_free_energy": -6.900897979736328,
        "relative_population": 0.3106734948736896
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CS(=O)(=O)Nc1ccccc1Nc1c2ccccc2[nH+]c2ccccc12",
        "std_free_energy": -7.627659797668457,
        "relative_population": 0.6425883537731639
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.86,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]