[
  {
    "molid": "mol29624",
    "smiles": "N=C(N)NC(=O)c1nc(Cl)c(O)nc1N",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "NC(=[NH2+])NC(=O)c1nc(Cl)c([O-])nc1N",
        "std_free_energy": -6.072628498077393,
        "relative_population": 0.9156406150086233
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "N=C(N)NC(=O)c1nc(Cl)c(O)nc1N",
        "std_free_energy": -3.630462408065796,
        "relative_population": 0.07963533138414321
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NC(=[NH2+])NC(=O)c1nc(Cl)c(O)nc1N",
        "std_free_energy": -4.7129225730896,
        "relative_population": 0.8783806091288254
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "N=C(N)NC(=O)c1nc(Cl)c(O)nc1[NH3+]",
        "std_free_energy": -1.9697320461273193,
        "relative_population": 0.05653667080040441
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.44999980926514,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.45,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]