[
  {
    "molid": "mol19836",
    "smiles": "COc1cncc(-c2cc(NC(=O)CN3CCOCC3)nc(-n3nc(C)cc3C)n2)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cncc(-c2cc(NC(=O)CN3CCOCC3)nc(-n3nc(C)cc3C)n2)c1",
        "std_free_energy": -7.435602188110352,
        "relative_population": 1.0
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1cncc(-c2cc(NC(=O)C[NH+]3CCOCC3)nc(-n3nc(C)cc3C)n2)c1",
        "std_free_energy": -5.945986270904541,
        "relative_population": 0.9665872331776756
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]