[
  {
    "molid": "mol17968",
    "smiles": "NC(N)=Nc1nccc2c(Cl)cc(-c3cccc(C(=O)O)c3)cc12",
    "microspecies": [
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NC(N)=[NH+]c1nccc2c(Cl)cc(-c3cccc(C(=O)O)c3)cc12",
        "std_free_energy": -2.5271804332733154,
        "relative_population": 0.936994457861597
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "NC(N)=[NH+]c1[nH+]ccc2c(Cl)cc(-c3cccc(C(=O)O)c3)cc12",
        "std_free_energy": 7.3925652503967285,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.35,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]