[
  {
    "molid": "mol38231",
    "smiles": "O=C1CN=C(c2ccccc2F)c2cc(Cl)ccc2N1CC(O)CO",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C1CN=C(c2ccccc2F)c2cc(Cl)ccc2N1C[C@H](O)CO",
        "std_free_energy": -6.667720794677734,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "OC[C@@H](O)CN1C(=[OH+])CN=C(c2ccccc2F)c2cc(Cl)ccc21",
        "std_free_energy": 1.8967994451522827,
        "relative_population": 0.05357149290542604
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      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C1CN=C(c2ccccc2F)c2cc(Cl)ccc2N1C[C@H](O)C[OH2+]",
        "std_free_energy": 1.5066975355148315,
        "relative_population": 0.07913213003671496
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      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=C1CN=C(c2ccccc2F)c2cc(Cl)ccc2N1C[C@H]([OH2+])CO",
        "std_free_energy": 1.5425498485565186,
        "relative_population": 0.07634531551743202
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      {
        "id": "1_4",
        "charge": 1,
        "smiles": "O=C1C[NH+]=C(c2ccccc2F)c2cc(Cl)ccc2N1C[C@H](O)CO",
        "std_free_energy": -0.7954195737838745,
        "relative_population": 0.790951061540427
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.25999999046326,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]