[
  {
    "molid": "mol5316",
    "smiles": "Nc1cccc(S(=O)(=O)O)c1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+]c1cccc(S(=O)(=O)[O-])c1",
        "std_free_energy": -2.4045705795288086,
        "relative_population": 0.9979646300238273
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1cccc(S(=O)(=O)[O-])c1",
        "std_free_energy": -11.33169174194336,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.0754,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.0018,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.9319,
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        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.8647,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.7987,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.7381,
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        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.6794,
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        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.6217,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.5671,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.5147,
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        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.4635,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.612,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.69,
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        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.75,
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        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.738,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.74,
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        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
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        "pka_value": 3.744,
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        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.65000009536743,
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        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.74000000953674,
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        "data_source": "QSARToolbox"
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        "pka_value": 3.79999995231628,
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        "data_source": "QSARToolbox"
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        "pka_value": 3.73799991607666,
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      {
        "pka_value": 3.46000003814697,
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        "data_source": "QSARToolbox"
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      {
        "pka_value": 3.71000003814697,
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]