[
  {
    "molid": "mol19794",
    "smiles": "COc1ccnc(C[S+]([O-])c2nc3cc(F)c(OC(F)F)cc3[nH]2)c1OC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccnc(C[S@+]([O-])c2nc3cc(F)c(OC(F)F)cc3[nH]2)c1OC",
        "std_free_energy": -5.490316867828369,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc[nH+]c(C[S@+]([O-])c2nc3cc(F)c(OC(F)F)cc3[nH]2)c1OC",
        "std_free_energy": -0.4001951217651367,
        "relative_population": 0.537666261494115
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccnc(C[S@+]([O-])c2[nH]c3cc(OC(F)F)c(F)cc3[nH+]2)c1OC",
        "std_free_energy": -0.2492440938949585,
        "relative_population": 0.46233373850588505
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COc1cc[nH+]c(C[S@+]([O-])c2[nH]c3cc(OC(F)F)c(F)cc3[nH+]2)c1OC",
        "std_free_energy": 9.743249893188477,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.76,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 3.76,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]