[
  {
    "molid": "mol3646",
    "smiles": "O=C(O)c1ccccn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C([O-])c1cccc[nH+]1",
        "std_free_energy": -7.393581867218018,
        "relative_population": 0.7996687556963364
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C(O)c1ccccn1",
        "std_free_energy": -6.009356498718262,
        "relative_population": 0.2003312443036635
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)c1cccc[nH+]1",
        "std_free_energy": 4.584010124206543,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])c1ccccn1",
        "std_free_energy": -10.630378723144531,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.49,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.39,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.32,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.4,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.37,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.23,
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        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.3,
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        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.25,
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        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.43,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.2,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.3200002,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.3899998664856,
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        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.375,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 1.01,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 0.79,
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        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.6,
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        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.06,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.03,
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        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.07,
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        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.36,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.5,
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        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": -0.84,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 1.25,
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        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 0.99,
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        "data_source": "OCHEM"
      },
      {
        "pka_value": 0.990000009536743,
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        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.255,
        "charge_state_pre": 1,
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        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": -0.8,
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        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]