[
  {
    "molid": "mol20782",
    "smiles": "N/C(S)=N/N=C/c1ccccn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N/C([S-])=N/N=C/c1cccc[nH+]1",
        "std_free_energy": -4.996086120605469,
        "relative_population": 0.28587015359331136
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "N/C(S)=N/N=C/c1ccccn1",
        "std_free_energy": -5.911113262176514,
        "relative_population": 0.7137728974049304
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N/C(S)=[NH+]/N=C/c1ccccn1",
        "std_free_energy": 2.9211790561676025,
        "relative_population": 0.39442955499216914
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "N/C(S)=N/N=C/c1cccc[nH+]1",
        "std_free_energy": 2.755662441253662,
        "relative_population": 0.46542788786383865
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "N/C(S)=N/[NH+]=C/c1ccccn1",
        "std_free_energy": 3.9593427181243896,
        "relative_population": 0.1396692174645812
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]