[
  {
    "molid": "mol19791",
    "smiles": "COc1cnc(C[S+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)cc1OC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cnc(C[S@+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)cc1OC",
        "std_free_energy": -5.795512676239014,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1c[nH+]c(C[S@+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)cc1OC",
        "std_free_energy": 0.34388065338134766,
        "relative_population": 0.375051121618785
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cnc(C[S@+]([O-])c2[nH]c3ccc(OC(F)F)cc3[nH+]2)cc1OC",
        "std_free_energy": -0.16672685742378235,
        "relative_population": 0.6249488783812149
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COc1c[nH+]c(C[S@+]([O-])c2[nH]c3ccc(OC(F)F)cc3[nH+]2)cc1OC",
        "std_free_energy": 9.553613662719727,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1cnc(C[S@+]([O-])c2nc3cc(OC(F)F)ccc3[n-]2)cc1OC",
        "std_free_energy": 1.3507163524627686,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.03,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 3.75,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]