[
  {
    "molid": "mol19830",
    "smiles": "Cc1ncc2cc(-c3c(Cl)cccc3Cl)c(NC(=O)c3cccnc3)nc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ncc2cc(-c3c(Cl)cccc3Cl)c(NC(=O)c3cccnc3)nc2n1",
        "std_free_energy": -7.0829620361328125,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ncc2cc(-c3c(Cl)cccc3Cl)c(NC(=O)c3cccnc3)nc2[nH+]1",
        "std_free_energy": 0.897367537021637,
        "relative_population": 0.22638241227213798
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ncc2cc(-c3c(Cl)cccc3Cl)c(NC(=O)c3ccc[nH+]c3)nc2n1",
        "std_free_energy": 0.4136977791786194,
        "relative_population": 0.36719587199670933
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1nc2nc(NC(=O)c3cccnc3)c(-c3c(Cl)cccc3Cl)cc2c[nH+]1",
        "std_free_energy": 0.6534610986709595,
        "relative_population": 0.2889148758091868
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1ncc2cc(-c3c(Cl)cccc3Cl)c(NC(=O)c3cccnc3)[nH+]c2n1",
        "std_free_energy": 1.5530966520309448,
        "relative_population": 0.11750683992196598
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1ncc2cc(-c3c(Cl)cccc3Cl)c([N-]C(=O)c3cccnc3)nc2n1",
        "std_free_energy": -1.0281939506530762,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 4.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]