[
  {
    "molid": "mol20296",
    "smiles": "Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C(=N)N)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C(=N)N)cc1",
        "std_free_energy": -2.9275856018066406,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C(N)=[NH2+])cc1",
        "std_free_energy": -10.986701011657715,
        "relative_population": 0.8110790476494425
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cnc([NH2+]CCc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C(=N)N)cc1",
        "std_free_energy": -9.16166877746582,
        "relative_population": 0.1307560383819022
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1c[nH+]c(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C(=N)N)cc1",
        "std_free_energy": -8.351617813110352,
        "relative_population": 0.058164913968655314
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]