[
  {
    "molid": "mol29590",
    "smiles": "N=C(N)NC(=O)c1nc(F)c(N)nc1N",
    "microspecies": [
      {
        "id": "0_1",
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        "smiles": "N=C(N)NC(=O)c1nc(F)c(N)nc1N",
        "std_free_energy": -4.891887187957764,
        "relative_population": 1.0
      },
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        "id": "1_1",
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        "smiles": "N=C(N)NC(=O)c1nc(F)c([NH3+])nc1N",
        "std_free_energy": -7.325471878051758,
        "relative_population": 0.2502972214994885
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      {
        "id": "1_2",
        "charge": 1,
        "smiles": "N=C(N)NC(=O)c1[nH+]c(F)c(N)nc1N",
        "std_free_energy": -5.756537914276123,
        "relative_population": 0.05212867253371041
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        "id": "1_3",
        "charge": 1,
        "smiles": "N=C(N)NC(=O)c1nc(F)c(N)nc1[NH3+]",
        "std_free_energy": -7.054295539855957,
        "relative_population": 0.19084713351327962
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      {
        "id": "1_4",
        "charge": 1,
        "smiles": "NC(=[NH2+])NC(=O)c1nc(F)c(N)nc1N",
        "std_free_energy": -7.934451103210449,
        "relative_population": 0.4601848804934896
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    ],
    "macro_pka_values": [
      {
        "pka_value": 9.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]