[
  {
    "molid": "mol16391",
    "smiles": "COc1cc(/C=C2\\CCCN3C2=NOC3(C)c2ccc(F)cc2)ccc1-n1cnc(C)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(/C=C2\\CCCN3C2=NO[C@@]3(C)c2ccc(F)cc2)ccc1-n1cnc(C)c1",
        "std_free_energy": -5.610732555389404,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc(/C=C2\\CCCN3C2=NO[C@@]3(C)c2ccc(F)cc2)ccc1-n1c[nH+]c(C)c1",
        "std_free_energy": -4.640346527099609,
        "relative_population": 0.9003587817059027
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc(/C=C2\\CCCN3C2=[NH+]O[C@@]3(C)c2ccc(F)cc2)ccc1-n1cnc(C)c1",
        "std_free_energy": -2.439129114151001,
        "relative_population": 0.09964121829409732
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]