[
  {
    "molid": "mol18696",
    "smiles": "NS(=O)(=O)c1ccc(Nc2c3ccccc3nc3ccccc23)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NS(=O)(=O)c1ccc(Nc2c3ccccc3nc3ccccc23)cc1",
        "std_free_energy": -5.737092018127441,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NS(=O)(=O)c1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1",
        "std_free_energy": -8.677444458007812,
        "relative_population": 0.4283747390616952
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "NS(=O)(=O)c1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1",
        "std_free_energy": -8.914789199829102,
        "relative_population": 0.5431269644111768
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.11,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]