[
  {
    "molid": "mol17184",
    "smiles": "COC(=O)Cc1csc(N)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COC(=O)Cc1csc(N)n1",
        "std_free_energy": -5.951335430145264,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COC(=O)Cc1csc(N)[nH+]1",
        "std_free_energy": -0.6708570718765259,
        "relative_population": 0.6569410570240102
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COC(=O)Cc1csc([NH3+])n1",
        "std_free_energy": -0.02116505056619644,
        "relative_population": 0.34305894297598977
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.83,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]