[
  {
    "molid": "mol38450",
    "smiles": "N=C(N)NC(=N)Nc1ccc(O)c2ncccc12",
    "microspecies": [
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "NC(=[NH2+])NC(=[NH2+])Nc1ccc(O)c2ncccc12",
        "std_free_energy": -6.79054069519043,
        "relative_population": 0.7079699537517562
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "N=C(N)NC(=[NH2+])Nc1ccc(O)c2[nH+]cccc12",
        "std_free_energy": -4.415185451507568,
        "relative_population": 0.06582807446292877
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "N=C(NC(N)=[NH2+])Nc1ccc(O)c2[nH+]cccc12",
        "std_free_energy": -5.6397600173950195,
        "relative_population": 0.22399438325675852
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "NC(=[NH2+])NC(=[NH2+])Nc1ccc(O)c2[nH+]cccc12",
        "std_free_energy": -1.268491506576538,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.97000002861023,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]