[
  {
    "molid": "mol18608",
    "smiles": "CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)c(N)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)c(N)c1",
        "std_free_energy": -5.309956073760986,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc23)c(N)c1",
        "std_free_energy": -9.085980415344238,
        "relative_population": 0.3419419173916338
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)c([NH3+])c1",
        "std_free_energy": -8.878029823303223,
        "relative_population": 0.27774135374667364
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3ccccc23)c(N)c1",
        "std_free_energy": -9.138585090637207,
        "relative_population": 0.36041118699324937
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.65,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]