[
  {
    "molid": "mol19336",
    "smiles": "CC1CCN(C(=O)[C@H](CCCNc2ncccn2)NS(=O)(=O)c2ccc3ccccc3c2)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC1CCN(C(=O)[C@H](CCCNc2ncccn2)NS(=O)(=O)c2ccc3ccccc3c2)CC1",
        "std_free_energy": -7.415776252746582,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC1CCN(C(=O)[C@H](CCCNc2nccc[nH+]2)NS(=O)(=O)c2ccc3ccccc3c2)CC1",
        "std_free_energy": -0.21998777985572815,
        "relative_population": 0.47692501342435506
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC1CCN(C(=O)[C@H](CCC[NH2+]c2ncccn2)NS(=O)(=O)c2ccc3ccccc3c2)CC1",
        "std_free_energy": 0.31914275884628296,
        "relative_population": 0.2781689701280607
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC1CCN(C(=O)[C@H](CCCNc2ncccn2)[NH2+]S(=O)(=O)c2ccc3ccccc3c2)CC1",
        "std_free_energy": 0.44649696350097656,
        "relative_population": 0.24490601644758425
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]