[
  {
    "molid": "mol18623",
    "smiles": "CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccc(C(N)=O)cc23)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccc(C(N)=O)cc23)cc1",
        "std_free_energy": -5.532744407653809,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccc(C(N)=O)cc23)cc1",
        "std_free_energy": -8.25660228729248,
        "relative_population": 0.5300087531294903
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3ccc(C(N)=O)cc23)cc1",
        "std_free_energy": -8.072175979614258,
        "relative_population": 0.4407453248979789
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.34,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]