[
  {
    "molid": "mol17080",
    "smiles": "Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2",
        "std_free_energy": -5.899378776550293,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1n[nH+]c2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2",
        "std_free_energy": 0.16847051680088043,
        "relative_population": 0.21057234351508017
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1[nH+]nc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2",
        "std_free_energy": 0.08590245991945267,
        "relative_population": 0.22869684958508543
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=[NH+]C2",
        "std_free_energy": -0.8109411597251892,
        "relative_population": 0.5607308068998343
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "Cc1[nH+][nH+]c2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2",
        "std_free_energy": 7.139533996582031,
        "relative_population": 0.9768379004982908
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 2.4,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      }
    ]
  }
]