[
  {
    "molid": "mol31641",
    "smiles": "CNCCS/C(=N\\O)C(=O)c1ccc(OC)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[NH2+]CCS/C(=N\\[O-])C(=O)c1ccc(OC)cc1",
        "std_free_energy": -3.474622964859009,
        "relative_population": 0.4053573566520032
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CNCCS/C(=N\\O)C(=O)c1ccc(OC)cc1",
        "std_free_energy": -3.8578145503997803,
        "relative_population": 0.5946426433479968
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[NH2+]CCS/C(=N\\O)C(=O)c1ccc(OC)cc1",
        "std_free_energy": -7.097305774688721,
        "relative_population": 0.9926157925160646
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]