[
  {
    "molid": "mol19015",
    "smiles": "NS1(=O)=NC(=O)c2ccccc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N[S@@]1(=O)=NC(=O)c2ccccc21",
        "std_free_energy": -5.797817230224609,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N[S@@]1(=O)=[NH+]C(=O)c2ccccc21",
        "std_free_energy": 4.880810260772705,
        "relative_population": 0.9391102740948817
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+][S@@]1(=O)=NC(=O)c2ccccc21",
        "std_free_energy": 7.616678714752197,
        "relative_population": 0.06088972590511826
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]