[
  {
    "molid": "mol20297",
    "smiles": "Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1cnc(N)nc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1cnc(N)nc1",
        "std_free_energy": -8.015571594238281,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1cnc(N)[nH+]c1",
        "std_free_energy": -0.6955884695053101,
        "relative_population": 0.14117004288070864
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1c[nH+]c(NCCc2ccccc2)c(=O)n1CC(=O)NCc1cnc(N)nc1",
        "std_free_energy": -0.47804775834083557,
        "relative_population": 0.11357057280086001
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1cnc([NH2+]CCc2ccccc2)c(=O)n1CC(=O)NCc1cnc(N)nc1",
        "std_free_energy": -2.0743706226348877,
        "relative_population": 0.560454070176873
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1cnc([NH3+])nc1",
        "std_free_energy": -0.9649262428283691,
        "relative_population": 0.18480531414155824
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]