[
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    "molid": "mol15106",
    "smiles": "Cc1[nH]cnc1CSCCNC(=N)NCCCc1c[nH]cn1",
    "microspecies": [
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        "smiles": "Cc1[nH]c[nH+]c1CSCCNC(=[NH2+])NCCCc1c[nH]cn1",
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        "id": "2_3",
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        "smiles": "Cc1[nH]cnc1CSCCNC(=[NH2+])NCCCc1c[nH]c[nH+]1",
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        "id": "3_1",
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        "smiles": "Cc1[nH]c[nH+]c1CSCCNC(=[NH2+])NCCCc1c[nH]c[nH+]1",
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    ],
    "macro_pka_values": [
      {
        "pka_value": 11.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.26,
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        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
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        "pka_value": 6.41,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "Datawarrior"
      },
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        "pka_value": 6.40999984741211,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]