[
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    "molid": "mol20500",
    "smiles": "O=C(Nc1cccc(Nc2nccc(-c3cccnc3)n2)c1)c1cccnc1",
    "microspecies": [
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        "id": "3_4",
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        "id": "3_5",
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        "smiles": "O=C(Nc1cccc([NH2+]c2[nH+]ccc(-c3cccnc3)[nH+]2)c1)c1cccnc1",
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        "id": "3_6",
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      {
        "id": "3_7",
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      {
        "id": "3_9",
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        "smiles": "O=C(Nc1cccc(Nc2[nH+]ccc(-c3cccnc3)[nH+]2)c1)c1ccc[nH+]c1",
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      {
        "id": "3_10",
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        "smiles": "O=C(Nc1cccc([NH2+]c2nc(-c3cccnc3)cc[nH+]2)c1)c1ccc[nH+]c1",
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    "macro_pka_values": [
      {
        "pka_value": 2.56,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]