[
  {
    "molid": "mol21096",
    "smiles": "C1=CNC(c2ccncc2)N1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C1=C[NH2+]C(c2ccncc2)N1",
        "std_free_energy": -4.3797125816345215,
        "relative_population": 0.5661878989349456
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C1=CNC(c2cc[nH+]cc2)N1",
        "std_free_energy": -4.11339807510376,
        "relative_population": 0.43381210106505436
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C1=C[NH2+]C(c2ccncc2)[NH2+]1",
        "std_free_energy": 4.0966949462890625,
        "relative_population": 0.48532716637399476
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "C1=C[NH2+]C(c2cc[nH+]cc2)N1",
        "std_free_energy": 4.037986755371094,
        "relative_population": 0.5146728336260054
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.36,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]