[
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    "smiles": "Cc1cnc(NCC2(c3ccc(Cl)cc3)CCC2)c(=O)n1CC(=O)NCc1cnc(N)cn1",
    "microspecies": [
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        "id": "2_2",
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        "id": "2_4",
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        "smiles": "Cc1c[nH+]c([NH2+]CC2(c3ccc(Cl)cc3)CCC2)c(=O)n1CC(=O)NCc1cnc(N)cn1",
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        "relative_population": 0.14849103287967486
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      {
        "id": "2_7",
        "charge": 2,
        "smiles": "Cc1cnc([NH2+]CC2(c3ccc(Cl)cc3)CCC2)c(=O)n1CC(=O)NCc1cnc([NH3+])cn1",
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        "relative_population": 0.24233665262346699
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      {
        "id": "2_8",
        "charge": 2,
        "smiles": "Cc1cnc([NH2+]CC2(c3ccc(Cl)cc3)CCC2)c(=O)n1CC(=O)NCc1c[nH+]c(N)cn1",
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    ],
    "macro_pka_values": [
      {
        "pka_value": 2.7,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]