[
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    "molid": "mol20300",
    "smiles": "Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NC[C@@H]1CNC(N)=N[C@@H]1C",
    "microspecies": [
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        "id": "-1_2",
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        "smiles": "Cc1cnc([N-]CCc2ccccc2)c(=O)n1CC(=O)NC[C@@H]1CNC(N)=N[C@@H]1C",
        "std_free_energy": 7.457972526550293,
        "relative_population": 0.9281340210064933
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      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)[N-]C[C@@H]1CNC(N)=N[C@@H]1C",
        "std_free_energy": 10.29533863067627,
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        "id": "-2_1",
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        "smiles": "Cc1cnc([N-]CCc2ccccc2)c(=O)n1CC(=O)NC[C@@H]1CNC([NH-])=N[C@@H]1C",
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        "id": "-2_2",
        "charge": -2,
        "smiles": "Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)[N-]C[C@@H]1CNC([NH-])=N[C@@H]1C",
        "std_free_energy": 15.337005615234375,
        "relative_population": 0.10454776366640696
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      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NC[C@@H]1C[N-]C([NH-])=N[C@@H]1C",
        "std_free_energy": 15.486308097839355,
        "relative_population": 0.09004788216884672
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      {
        "id": "-2_4",
        "charge": -2,
        "smiles": "Cc1cnc([N-]CCc2ccccc2)c(=O)n1CC(=O)NC[C@@H]1C[N-]C(N)=N[C@@H]1C",
        "std_free_energy": 14.105669975280762,
        "relative_population": 0.35815995042342513
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      {
        "id": "-2_5",
        "charge": -2,
        "smiles": "Cc1cnc([N-]CCc2ccccc2)c(=O)n1CC(=O)[N-]C[C@@H]1CNC(N)=N[C@@H]1C",
        "std_free_energy": 14.699151992797852,
        "relative_population": 0.19784772279205026
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      {
        "id": "-2_6",
        "charge": -2,
        "smiles": "Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)[N-]C[C@@H]1C[N-]C(N)=N[C@@H]1C",
        "std_free_energy": 15.080519676208496,
        "relative_population": 0.135115500860663
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    ],
    "macro_pka_values": [
      {
        "pka_value": 14.0,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]