[
  {
    "molid": "mol19788",
    "smiles": "COc1ccnc(C[S+]([O-])c2nc3cc(OC(F)(F)C(F)F)ccc3[nH]2)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccnc(C[S@@+]([O-])c2nc3cc(OC(F)(F)C(F)F)ccc3[nH]2)c1",
        "std_free_energy": -5.614762306213379,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccnc(C[S@@+]([O-])c2[nH]c3ccc(OC(F)(F)C(F)F)cc3[nH+]2)c1",
        "std_free_energy": -0.12013527750968933,
        "relative_population": 0.5243492951361775
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc[nH+]c(C[S@@+]([O-])c2nc3cc(OC(F)(F)C(F)F)ccc3[nH]2)c1",
        "std_free_energy": -0.022660993039608,
        "relative_population": 0.4756507048638226
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COc1cc[nH+]c(C[S@@+]([O-])c2[nH]c3ccc(OC(F)(F)C(F)F)cc3[nH+]2)c1",
        "std_free_energy": 9.829120635986328,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1ccnc(C[S@@+]([O-])c2nc3cc(OC(F)(F)C(F)F)ccc3[n-]2)c1",
        "std_free_energy": 0.11771699786186218,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.91,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 4.25,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]