[
  {
    "molid": "mol19831",
    "smiles": "Cc1ncc2cc(-c3c(Cl)cccc3Cl)c(NC(=O)c3ccco3)nc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ncc2cc(-c3c(Cl)cccc3Cl)c(NC(=O)c3ccco3)nc2n1",
        "std_free_energy": -6.626528739929199,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nc2nc(NC(=O)c3ccco3)c(-c3c(Cl)cccc3Cl)cc2c[nH+]1",
        "std_free_energy": 2.056030511856079,
        "relative_population": 0.4048461712837422
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ncc2cc(-c3c(Cl)cccc3Cl)c(NC(=O)c3ccco3)nc2[nH+]1",
        "std_free_energy": 2.0197415351867676,
        "relative_population": 0.41980744742181525
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1ncc2cc(-c3c(Cl)cccc3Cl)c(NC(=O)c3ccco3)[nH+]c2n1",
        "std_free_energy": 2.8927743434906006,
        "relative_population": 0.1753463812944424
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1ncc2cc(-c3c(Cl)cccc3Cl)c([N-]C(=O)c3ccco3)nc2n1",
        "std_free_energy": 1.5347445011138916,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.7,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 4.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]