[
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    "molid": "mol35531",
    "smiles": "Nc1ccc(S(=O)(=O)N(COC(=O)c2ccccc2)c2ncccn2)cc1",
    "microspecies": [
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        "smiles": "Nc1ccc(S(=O)(=O)N(COC(=O)c2ccccc2)c2nccc[nH+]2)cc1",
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        "id": "2_4",
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        "smiles": "[NH3+]c1ccc(S(=O)(=O)N(COC(=O)c2ccccc2)c2nccc[nH+]2)cc1",
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        "id": "2_5",
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        "smiles": "Nc1ccc(S(=O)(=O)[NH+](COC(=O)c2ccccc2)c2nccc[nH+]2)cc1",
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        "id": "2_6",
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        "smiles": "[NH3+]c1ccc(S(=O)(=O)[NH+](COC(=O)c2ccccc2)c2ncccn2)cc1",
        "std_free_energy": 17.630172729492188,
        "relative_population": 0.730486156977064
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    ],
    "macro_pka_values": [
      {
        "pka_value": 1.07000005245209,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]