[
  {
    "molid": "mol3958",
    "smiles": "C1CNCCN1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C1CNCCN1",
        "std_free_energy": -0.7311078310012817,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C1C[NH2+]CCN1",
        "std_free_energy": -8.666465759277344,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C1C[NH2+]CC[NH2+]1",
        "std_free_energy": -6.6369781494140625,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.82,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.81,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.83,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.12,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.89,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.68,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.48,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.05,
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        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.407,
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        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.259,
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        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.126,
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        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.996,
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        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.864,
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        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.731,
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        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.609,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.485,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.367,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.252,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.142,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.72,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.93,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.78,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.9300003,
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        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.5,
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        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 9.81999969482422,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.8100004196167,
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        "data_source": "QSARToolbox"
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        "pka_value": 9.82999992370606,
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        "data_source": "QSARToolbox"
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      {
        "pka_value": 9.9399995803833,
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        "data_source": "QSARToolbox"
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      {
        "pka_value": 9.71000003814697,
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        "data_source": "QSARToolbox"
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      {
        "pka_value": 8.48999977111816,
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        "data_source": "QSARToolbox"
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      {
        "pka_value": 8.34000015258789,
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        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.89999961853027,
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        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 10.1999998092651,
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        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.68,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.55,
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        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.56,
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        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.85,
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        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.63,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.54,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.37,
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        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.76,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.816,
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        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.712,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.614,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.518,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.424,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.333,
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        "data_source": "IUPAC digitized pKa"
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      {
        "pka_value": 5.246,
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        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.153,
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        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.066,
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        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.981,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.896,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.6,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.57,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.81,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.86,
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        "data_source": "OCHEM"
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      {
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        "data_source": "QSARToolbox"
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      {
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        "data_source": "QSARToolbox"
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        "data_source": "QSARToolbox"
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      {
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        "data_source": "QSARToolbox"
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        "data_source": "QSARToolbox"
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      {
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        "data_source": "QSARToolbox"
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      {
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        "data_source": "QSARToolbox"
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      {
        "pka_value": 5.556666667,
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        "data_source": "AttenGpKa training set"
      }
    ]
  }
]