[
  {
    "molid": "mol18748",
    "smiles": "Nc1ncc(C(=O)O)cn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ncc(C(=O)[O-])c[nH+]1",
        "std_free_energy": -5.907050609588623,
        "relative_population": 0.32143466320026254
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+]c1ncc(C(=O)[O-])cn1",
        "std_free_energy": -6.403713703155518,
        "relative_population": 0.5281906994549505
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Nc1ncc(C(=O)O)cn1",
        "std_free_energy": -5.147386074066162,
        "relative_population": 0.15037463734478707
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1ncc(C(=O)O)cn1",
        "std_free_energy": 4.248087406158447,
        "relative_population": 0.41733745577949133
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1ncc(C(=O)O)c[nH+]1",
        "std_free_energy": 3.9171621799468994,
        "relative_population": 0.58104044503187
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]