[
  {
    "molid": "mol21226",
    "smiles": "N#Cc1ccc(Nc2nc(N)nc(Cc3c(Cl)cccc3Cl)n2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N#Cc1ccc(Nc2nc(N)nc(Cc3c(Cl)cccc3Cl)n2)cc1",
        "std_free_energy": -6.474710464477539,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N#Cc1ccc(Nc2nc(N)nc(Cc3c(Cl)cccc3Cl)[nH+]2)cc1",
        "std_free_energy": 1.8850796222686768,
        "relative_population": 0.15436282165079734
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      {
        "id": "1_2",
        "charge": 1,
        "smiles": "N#Cc1ccc(Nc2nc([NH3+])nc(Cc3c(Cl)cccc3Cl)n2)cc1",
        "std_free_energy": 1.4003992080688477,
        "relative_population": 0.2506321259508533
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      {
        "id": "1_3",
        "charge": 1,
        "smiles": "N#Cc1ccc(Nc2nc(Cc3c(Cl)cccc3Cl)nc(N)[nH+]2)cc1",
        "std_free_energy": 1.4269261360168457,
        "relative_population": 0.24407103315900067
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "N#Cc1ccc([NH2+]c2nc(N)nc(Cc3c(Cl)cccc3Cl)n2)cc1",
        "std_free_energy": 2.1910531520843506,
        "relative_population": 0.11367372532977453
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "N#Cc1ccc(Nc2nc(N)[nH+]c(Cc3c(Cl)cccc3Cl)n2)cc1",
        "std_free_energy": 1.4552276134490967,
        "relative_population": 0.23726029390957412
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]