[
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    "molid": "mol35578",
    "smiles": "CC1=NN(c2nc(C)c(C)c(Nc3ccc(C)cc3)n2)C(=O)C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC1=NN(c2nc(C)c(C)c(Nc3ccc(C)cc3)n2)C(=O)C1",
        "std_free_energy": -6.7808709144592285,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC1=NN(c2nc(C)c(C)c([NH2+]c3ccc(C)cc3)n2)C(=O)C1",
        "std_free_energy": -0.9525731801986694,
        "relative_population": 0.10466358875926586
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      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC1=NN(c2nc(C)c(C)c(Nc3ccc(C)cc3)n2)C(=[OH+])C1",
        "std_free_energy": -1.3305383920669556,
        "relative_population": 0.1527368493816073
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC1=NN(c2nc(C)c(C)c(Nc3ccc(C)cc3)[nH+]2)C(=O)C1",
        "std_free_energy": -1.7471930980682373,
        "relative_population": 0.23168326641479223
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      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CC1=[NH+]N(c2nc(C)c(C)c(Nc3ccc(C)cc3)n2)C(=O)C1",
        "std_free_energy": -1.8609778881072998,
        "relative_population": 0.25960363783347734
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CC1=NN(c2nc(Nc3ccc(C)cc3)c(C)c(C)[nH+]2)C(=O)C1",
        "std_free_energy": -1.8285197019577026,
        "relative_population": 0.2513126576108573
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.6800000667572,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]