[
  {
    "molid": "mol18579",
    "smiles": "Cc1ccc(/C=N/NC(=S)NC2CCCCC2)c(C(=O)O)c1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccc(/C=N/NC(=S)NC2CCCCC2)c(C(=O)O)c1O",
        "std_free_energy": -3.2498583793640137,
        "relative_population": 0.6474881508744756
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Cc1ccc(/C=[NH+]/NC(=S)NC2CCCCC2)c(C(=O)[O-])c1O",
        "std_free_energy": -2.641794443130493,
        "relative_population": 0.3524950421620734
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1ccc(/C=N/NC(=S)NC2CCCCC2)c(C(=O)[O-])c1O",
        "std_free_energy": -11.105973243713379,
        "relative_population": 0.9998401183565352
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.3,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]