[
  {
    "molid": "mol19790",
    "smiles": "COc1c(C)cnc(C[S+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1c(C)cnc(C[S@+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c1C",
        "std_free_energy": -5.678735733032227,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1c(C)cnc(C[S@+]([O-])c2[nH]c3ccc(OC(F)F)cc3[nH+]2)c1C",
        "std_free_energy": -0.8937300443649292,
        "relative_population": 0.3928483754594778
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1c(C)c[nH+]c(C[S@+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c1C",
        "std_free_energy": -1.329084873199463,
        "relative_population": 0.6071516245405222
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COc1c(C)c[nH+]c(C[S@+]([O-])c2[nH]c3ccc(OC(F)F)cc3[nH+]2)c1C",
        "std_free_energy": 8.56881332397461,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.23,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 4.16,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]