[
  {
    "molid": "mol16824",
    "smiles": "CCn1ccnc1-c1c[nH]c2c(C(=O)Nc3ccn(C)n3)nc(C)cc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCn1ccnc1-c1c[nH]c2c(C(=O)Nc3ccn(C)n3)nc(C)cc12",
        "std_free_energy": -6.429690837860107,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCn1cc[nH+]c1-c1c[nH]c2c(C(=O)Nc3ccn(C)n3)nc(C)cc12",
        "std_free_energy": -4.97624397277832,
        "relative_population": 0.7424491743681062
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCn1ccnc1-c1c[nH]c2c(C(=O)Nc3ccn(C)n3)[nH+]c(C)cc12",
        "std_free_energy": -3.614171266555786,
        "relative_population": 0.1901630211016131
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCn1ccnc1-c1c[nH]c2c(C(=O)Nc3ccn(C)[nH+]3)nc(C)cc12",
        "std_free_energy": -2.576753616333008,
        "relative_population": 0.06738780453028065
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]