[
  {
    "molid": "mol5262",
    "smiles": "Nc1ccc(C(=O)O)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc(C(=O)O)cc1",
        "std_free_energy": -5.032835483551025,
        "relative_population": 0.8781856312732437
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+]c1ccc(C(=O)[O-])cc1",
        "std_free_energy": -3.0574758052825928,
        "relative_population": 0.12181436872675627
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1ccc(C(=O)O)cc1",
        "std_free_energy": 4.478769779205322,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1ccc(C(=O)[O-])cc1",
        "std_free_energy": -9.379796981811523,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.874,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.85,
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        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.88,
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        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.699,
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        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.853,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.89,
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        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.74,
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        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.72,
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        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.672,
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        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.73,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.68,
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        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.6,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.84,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.67,
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        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.8400002,
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        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.92000007629395,
        "charge_state_pre": 0,
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        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.501,
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        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.45,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.504,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.6,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.537,
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        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.413,
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        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.38,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.43,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.41,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.222,
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        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.62,
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        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.204,
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        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.4100001,
        "charge_state_pre": 1,
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        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.3199999332428,
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        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.42,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]