[
  {
    "molid": "mol20319",
    "smiles": "Cc1nc(N)ncc1CNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc(N)ncc1CNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O",
        "std_free_energy": -7.013333797454834,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1[nH+]c(N)ncc1CNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O",
        "std_free_energy": 0.7798682451248169,
        "relative_population": 0.4441798628406708
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nc(N)ncc1CNC(=O)Cn1c(C)ccc([NH2+]S(=O)(=O)Cc2ccccc2)c1=O",
        "std_free_energy": 2.063321590423584,
        "relative_population": 0.12307282232378668
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1nc([NH3+])ncc1CNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O",
        "std_free_energy": 1.7678565979003906,
        "relative_population": 0.16537923393204398
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1nc(N)[nH+]cc1CNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O",
        "std_free_energy": 1.2874715328216553,
        "relative_population": 0.2673680809034987
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]