[
  {
    "molid": "mol21033",
    "smiles": "CCn1c(=O)c2nc(-c3ccc(S(=O)(=O)NCCN(C)C)cc3)[nH]c2n(CC)c1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCn1c(=O)c2nc(-c3ccc(S(=O)(=O)NCCN(C)C)cc3)[nH]c2n(CC)c1=O",
        "std_free_energy": -4.627272605895996,
        "relative_population": 1.0
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCn1c(=O)c2nc(-c3ccc(S(=O)(=O)NCC[NH+](C)C)cc3)[nH]c2n(CC)c1=O",
        "std_free_energy": -7.516238689422607,
        "relative_population": 0.9678653853091331
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 8.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]