[
  {
    "molid": "mol20629",
    "smiles": "COc1ccnc(C[S+]([O-])c2nc3cscc3[nH]2)c1Cl",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccnc(C[S@@+]([O-])c2nc3cscc3[nH]2)c1Cl",
        "std_free_energy": -5.388056755065918,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccnc(C[S@@+]([O-])c2[nH]c3cscc3[nH+]2)c1Cl",
        "std_free_energy": 0.48956266045570374,
        "relative_population": 0.688997733816857
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc[nH+]c(C[S@@+]([O-])c2nc3cscc3[nH]2)c1Cl",
        "std_free_energy": 1.2850004434585571,
        "relative_population": 0.3110022661831429
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.55,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]