[
  {
    "molid": "mol21333",
    "smiles": "CS(=O)(=O)Nc1ccc(NS(C)(=O)=O)c(Nc2c3ccccc3nc3ccccc23)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CS(=O)(=O)Nc1ccc(NS(C)(=O)=O)c(Nc2c3ccccc3nc3ccccc23)c1",
        "std_free_energy": -5.280522346496582,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CS(=O)(=O)Nc1ccc(NS(C)(=O)=O)c([NH2+]c2c3ccccc3nc3ccccc23)c1",
        "std_free_energy": -7.336060523986816,
        "relative_population": 0.28385414745635906
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CS(=O)(=O)Nc1ccc(NS(C)(=O)=O)c(Nc2c3ccccc3[nH+]c3ccccc23)c1",
        "std_free_energy": -8.180490493774414,
        "relative_population": 0.6604295857165786
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.02,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]