[
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    "molid": "mol35427",
    "smiles": "CCCN(CCC)C(=O)CN(C)c1c(C(=O)O)cnc2ccc(C)cc12",
    "microspecies": [
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        "smiles": "CCCN(CCC)C(=[OH+])C[NH+](C)c1c(C(=O)O)cnc2ccc(C)cc12",
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    ],
    "macro_pka_values": [
      {
        "pka_value": 2.25,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]