[
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    "molid": "mol12708",
    "smiles": "O=C(O)CNCCc1nnn[nH]1",
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        "charge": 0,
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        "id": "0_5",
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        "smiles": "O=C([O-])C[NH2+]CCc1nnn[nH]1",
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        "smiles": "O=C(O)C[NH2+]CCc1nnn[nH]1",
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        "id": "1_3",
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        "smiles": "O=C(O)CNCCc1[nH]nn[nH+]1",
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        "id": "-1_1",
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    ],
    "macro_pka_values": [
      {
        "pka_value": 4.32,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.8,
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        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.32000017166138,
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        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.28,
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      },
      {
        "pka_value": 9.23,
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        "charge_state_post": -2,
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      },
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        "pka_value": 9.2299995,
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        "charge_state_post": -2,
        "data_source": "OCHEM"
      }
    ]
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]