[
  {
    "molid": "mol19733",
    "smiles": "Cc1coc([C@H]2C[C@H]3[C@@H](CF)SC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1coc([C@H]2C[C@H]3[C@@H](CF)SC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)n1",
        "std_free_energy": -4.1232404708862305,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1coc([C@H]2C[C@H]3[C@@H](CF)SC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)[nH+]1",
        "std_free_energy": -2.7865285873413086,
        "relative_population": 0.07708337770627309
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1coc([C@H]2C[C@H]3[C@@H](CF)SC(N)=[NH+][C@@]3(c3ccc(F)cc3F)CO2)n1",
        "std_free_energy": -5.269179821014404,
        "relative_population": 0.922916622293727
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]