[
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    "molid": "mol9350",
    "smiles": "S=c1[nH]cnc2nc[nH]c12",
    "microspecies": [
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        "id": "0_1",
        "charge": 0,
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        "smiles": "S=c1[nH]c[nH+]c2nc[nH]c12",
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        "smiles": "S=c1[n-]cnc2nc[n-]c12",
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    ],
    "macro_pka_values": [
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        "pka_value": 7.74,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.77,
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        "data_source": "OCHEM"
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        "pka_value": 7.7399998,
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        "pka_value": 7.6,
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        "data_source": "Baltruschat ChEMBL"
      },
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        "pka_value": 7.76999998092651,
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        "data_source": "QSARToolbox"
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      {
        "pka_value": 7.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.5,
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        "data_source": "AttenGpKa training set"
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        "pka_value": 10.94,
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        "pka_value": 10.8100004196167,
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        "data_source": "QSARToolbox"
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      {
        "pka_value": 10.84,
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        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]