[
  {
    "molid": "mol3375",
    "smiles": "Nc1ccc(S(N)(=O)=O)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc(S(N)(=O)=O)cc1",
        "std_free_energy": -7.654851913452148,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NS(=O)(=O)c1ccc([NH3+])cc1",
        "std_free_energy": 3.0790748596191406,
        "relative_population": 0.6342353070207694
      },
      {
        "id": "1_2",
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        "smiles": "Nc1ccc(S([NH3+])(=O)=O)cc1",
        "std_free_energy": 3.629504680633545,
        "relative_population": 0.3657646929792307
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[NH-]S(=O)(=O)c1ccc(N)cc1",
        "std_free_energy": 1.471001148223877,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.26,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.59,
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        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.43,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.7,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.58,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
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        "pka_value": 10.4300003051758,
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        "data_source": "QSARToolbox"
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        "pka_value": 10.4499998092651,
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        "pka_value": 11.8000001907349,
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      },
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        "pka_value": 10.1999998092651,
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        "pka_value": 11.1499996185303,
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        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 10.455,
        "charge_state_pre": 0,
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        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.058,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.3,
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        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.02,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.1,
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        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.36,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.11,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.1099999,
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        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.57999992370605,
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      {
        "pka_value": 2.29999995231628,
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        "pka_value": 2.04999995231628,
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      {
        "pka_value": 2.09999990463257,
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      {
        "pka_value": 1.25999999046326,
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      {
        "pka_value": 2.225,
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        "data_source": "AttenGpKa training set"
      }
    ]
  }
]