[
  {
    "molid": "mol19337",
    "smiles": "CC1CCN(C(=O)[C@H](CCCNc2cnccn2)NS(=O)(=O)c2ccc3ccccc3c2)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC1CCN(C(=O)[C@H](CCCNc2cnccn2)NS(=O)(=O)c2ccc3ccccc3c2)CC1",
        "std_free_energy": -7.782707214355469,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC1CCN(C(=O)[C@H](CCC[NH2+]c2cnccn2)NS(=O)(=O)c2ccc3ccccc3c2)CC1",
        "std_free_energy": -0.02209707349538803,
        "relative_population": 0.2526403665078516
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC1CCN(C(=O)[C@H](CCCNc2cncc[nH+]2)NS(=O)(=O)c2ccc3ccccc3c2)CC1",
        "std_free_energy": -0.017338566482067108,
        "relative_population": 0.2514410313374693
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC1CCN(C(=O)[C@H](CCCNc2c[nH+]ccn2)NS(=O)(=O)c2ccc3ccccc3c2)CC1",
        "std_free_energy": -0.2696613669395447,
        "relative_population": 0.3236074783134867
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CC1CCN(C(=O)[C@H](CCCNc2cnccn2)[NH2+]S(=O)(=O)c2ccc3ccccc3c2)CC1",
        "std_free_energy": 0.36056822538375854,
        "relative_population": 0.17231112384119235
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]