[
  {
    "molid": "mol549",
    "smiles": "COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCCCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCCCC1",
        "std_free_energy": -4.674587249755859,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc2ncnc([NH2+]c3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCCCC1",
        "std_free_energy": -6.12531042098999,
        "relative_population": 0.08972818470068879
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/C[NH+]1CCCCC1",
        "std_free_energy": -8.323614120483398,
        "relative_population": 0.8084255817254822
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1cc2nc[nH+]c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCCCC1",
        "std_free_energy": -5.609391212463379,
        "relative_population": 0.053563385156352616
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.36,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Hunt"
      }
    ]
  }
]