[
  {
    "molid": "mol16390",
    "smiles": "COc1cc(/C=C2\\CCCN3C2=NO[C@@]3(CO)c2ccc(F)cc2)ccc1-n1cnc(C)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(/C=C2\\CCCN3C2=NO[C@@]3(CO)c2ccc(F)cc2)ccc1-n1cnc(C)c1",
        "std_free_energy": -5.745929718017578,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc(/C=C2\\CCCN3C2=[NH+]O[C@@]3(CO)c2ccc(F)cc2)ccc1-n1cnc(C)c1",
        "std_free_energy": -2.3113746643066406,
        "relative_population": 0.06696935263286007
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc(/C=C2\\CCCN3C2=NO[C@@]3(CO)c2ccc(F)cc2)ccc1-n1c[nH+]c(C)c1",
        "std_free_energy": -4.945577621459961,
        "relative_population": 0.9330306473671398
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]