[
  {
    "molid": "mol20861",
    "smiles": "CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(CCOc1ccc(C[C@@H]2SC(=O)NC2=O)cc1)c1ccccn1",
        "std_free_energy": -5.029555320739746,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN(CCOc1ccc(C[C@@H]2SC(=O)[N-]C2=O)cc1)c1ccccn1",
        "std_free_energy": -3.3524134159088135,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.3,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]