[
  {
    "molid": "mol17563",
    "smiles": "Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n(C3CCOCC3)c2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n(C3CCOCC3)c2n1",
        "std_free_energy": -5.105481147766113,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nc([NH+]2CCN(C)CC2)c2nc(-c3ccccc3Cl)n(C3CCOCC3)c2n1",
        "std_free_energy": -5.144772529602051,
        "relative_population": 0.0722996984257928
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1nc(N2CC[NH+](C)CC2)c2nc(-c3ccccc3Cl)n(C3CCOCC3)c2n1",
        "std_free_energy": -7.598268985748291,
        "relative_population": 0.8407685501183455
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]