[
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    "molid": "mol20323",
    "smiles": "Cc1nc(N)ncc1CNC(=O)Cn1c(C)cnc(NCCc2ccccc2)c1=O",
    "microspecies": [
      {
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        "smiles": "Cc1nc(N)ncc1CNC(=O)Cn1c(C)cnc([NH2+]CCc2ccccc2)c1=O",
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        "smiles": "Cc1[nH+]c(N)ncc1CNC(=O)Cn1c(C)cnc(NCCc2ccccc2)c1=O",
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        "smiles": "Cc1nc(N)ncc1CNC(=O)Cn1c(C)c[nH+]c(NCCc2ccccc2)c1=O",
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        "relative_population": 0.1155902731935717
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        "id": "1_4",
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        "smiles": "Cc1nc(N)[nH+]cc1CNC(=O)Cn1c(C)cnc(NCCc2ccccc2)c1=O",
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        "id": "1_5",
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        "smiles": "Cc1nc([NH3+])ncc1CNC(=O)Cn1c(C)cnc(NCCc2ccccc2)c1=O",
        "std_free_energy": -1.3912160396575928,
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        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1[nH+]c(N)ncc1CNC(=O)Cn1c(C)cnc([NH2+]CCc2ccccc2)c1=O",
        "std_free_energy": 9.29096508026123,
        "relative_population": 0.24563081909543866
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      {
        "id": "2_5",
        "charge": 2,
        "smiles": "Cc1nc(N)[nH+]cc1CNC(=O)Cn1c(C)cnc([NH2+]CCc2ccccc2)c1=O",
        "std_free_energy": 9.400598526000977,
        "relative_population": 0.22012514544997047
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      {
        "id": "2_7",
        "charge": 2,
        "smiles": "Cc1[nH+]c(N)[nH+]cc1CNC(=O)Cn1c(C)cnc(NCCc2ccccc2)c1=O",
        "std_free_energy": 10.012407302856445,
        "relative_population": 0.11938904552424519
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      {
        "id": "2_9",
        "charge": 2,
        "smiles": "Cc1nc([NH3+])ncc1CNC(=O)Cn1c(C)cnc([NH2+]CCc2ccccc2)c1=O",
        "std_free_energy": 9.525200843811035,
        "relative_population": 0.19433702805021133
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      {
        "id": "2_10",
        "charge": 2,
        "smiles": "Cc1nc(N)ncc1CNC(=O)Cn1c(C)c[nH+]c([NH2+]CCc2ccccc2)c1=O",
        "std_free_energy": 10.393823623657227,
        "relative_population": 0.0815300064609168
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.2,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]