[
  {
    "molid": "mol20496",
    "smiles": "O=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2sc(CN3CCCCC3)cc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2sc(CN3CCCCC3)cc2c1",
        "std_free_energy": -4.530353546142578,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2sc(C[NH+]3CCCCC3)cc2c1",
        "std_free_energy": -8.093729019165039,
        "relative_population": 0.9781742331459135
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.29,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]