[
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    "molid": "mol4056",
    "smiles": "Cc1ncc(CN)c(N)n1",
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        "smiles": "Cc1ncc(C[NH3+])c(N)[nH+]1",
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        "smiles": "Cc1nc(N)c(C[NH3+])c[nH+]1",
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        "id": "2_6",
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        "smiles": "Cc1ncc(C[NH3+])c([NH3+])n1",
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    ],
    "macro_pka_values": [
      {
        "pka_value": 7.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
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        "pka_value": 7.09999990463257,
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        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.555,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 4.0,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.335,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      },
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        "pka_value": 5.05,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]