[
  {
    "molid": "mol27590",
    "smiles": "CNC(=N)SC1CCN(c2ccc(OC)cc2)C1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNC(=N)S[C@H]1CCN(c2ccc(OC)cc2)C1=O",
        "std_free_energy": -2.6438465118408203,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNC(=[NH2+])S[C@H]1CCN(c2ccc(OC)cc2)C1=O",
        "std_free_energy": -8.293817520141602,
        "relative_population": 0.9706957187340571
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]