[
  {
    "molid": "mol20314",
    "smiles": "Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C(=N)N)s1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C(=N)N)s1",
        "std_free_energy": -4.704813480377197,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C(N)=[NH2+])s1",
        "std_free_energy": -8.864583015441895,
        "relative_population": 0.6263999087160793
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cnc([NH2+]CCc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C(=N)N)s1",
        "std_free_energy": -8.033533096313477,
        "relative_population": 0.2728546074353188
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1c[nH+]c(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C(=N)N)s1",
        "std_free_energy": -7.037191390991211,
        "relative_population": 0.10074548384860184
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]