[
  {
    "molid": "mol20306",
    "smiles": "Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C(=N)NO)s1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1c[nH+]c(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C(=N)NO)s1",
        "std_free_energy": -5.004532814025879,
        "relative_population": 0.21012067715130364
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cnc([NH2+]CCc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C(=N)NO)s1",
        "std_free_energy": -4.968879699707031,
        "relative_population": 0.20276119443146376
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C(=[NH2+])NO)s1",
        "std_free_energy": -6.032073974609375,
        "relative_population": 0.5871164485898129
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1cnc([NH2+]CCc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C(=[NH2+])NO)s1",
        "std_free_energy": 6.737363338470459,
        "relative_population": 0.5822044059221416
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "Cc1c[nH+]c([NH2+]CCc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C(=N)NO)s1",
        "std_free_energy": 7.652782440185547,
        "relative_population": 0.23308483762683674
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "Cc1c[nH+]c(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C(=[NH2+])NO)s1",
        "std_free_energy": 7.910434722900391,
        "relative_population": 0.18014286212483757
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.1,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]