[
  {
    "molid": "mol20901",
    "smiles": "CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(-c3n[nH]c(=O)o3)c2)cn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(-c3n[nH]c(=O)o3)c2)cn1",
        "std_free_energy": -6.580563545227051,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(-c3n[n-]c(=O)o3)c2)cn1",
        "std_free_energy": -3.038947105407715,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]