[
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    "molid": "mol20905",
    "smiles": "Cc1nc(C)nc(N2C[C@@H](C)N(c3ccnc([C@@H](C)O)n3)[C@@H](C)C2)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc(C)nc(N2C[C@@H](C)N(c3ccnc([C@@H](C)O)n3)[C@@H](C)C2)n1",
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        "relative_population": 1.0
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        "smiles": "Cc1nc(C)nc(N2C[C@@H](C)[NH+](c3ccnc([C@@H](C)O)n3)[C@@H](C)C2)n1",
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        "smiles": "Cc1nc(C)nc(N2C[C@@H](C)N(c3cc[nH+]c([C@@H](C)O)n3)[C@@H](C)C2)n1",
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        "smiles": "Cc1nc(C)nc([NH+]2C[C@@H](C)N(c3ccnc([C@@H](C)O)n3)[C@@H](C)C2)n1",
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        "smiles": "Cc1nc(C)[nH+]c(N2C[C@@H](C)N(c3ccnc([C@@H](C)O)n3)[C@@H](C)C2)n1",
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        "smiles": "Cc1nc(C)nc(N2C[C@@H](C)N(c3ccnc([C@@H](C)O)[nH+]3)[C@@H](C)C2)n1",
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        "id": "1_6",
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        "smiles": "Cc1nc(N2C[C@@H](C)N(c3ccnc([C@@H](C)O)n3)[C@@H](C)C2)nc(C)[nH+]1",
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        "id": "2_2",
        "charge": 2,
        "smiles": "Cc1nc(C)nc([NH+]2C[C@@H](C)[NH+](c3ccnc([C@@H](C)O)n3)[C@@H](C)C2)n1",
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        "id": "2_3",
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        "smiles": "Cc1nc(N2C[C@@H](C)N(c3ccnc([C@@H](C)O)n3)[C@@H](C)C2)[nH+]c(C)[nH+]1",
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      {
        "id": "2_8",
        "charge": 2,
        "smiles": "Cc1nc(C)[nH+]c([NH+]2C[C@@H](C)N(c3ccnc([C@@H](C)O)n3)[C@@H](C)C2)n1",
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      {
        "id": "2_13",
        "charge": 2,
        "smiles": "Cc1nc([NH+]2C[C@@H](C)N(c3ccnc([C@@H](C)O)n3)[C@@H](C)C2)nc(C)[nH+]1",
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    ],
    "macro_pka_values": [
      {
        "pka_value": 6.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 4.8,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]