[
  {
    "molid": "mol20872",
    "smiles": "CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCc1ccc(CCOc2ccc(C[C@H]3SC(=O)[N-]C3=O)cc2)nc1",
        "std_free_energy": -3.1442623138427734,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 13.74,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]