[
  {
    "molid": "mol16609",
    "smiles": "COC(=O)c1nc(-c2ccncc2)[nH]c1C(=O)OC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COC(=O)c1nc(-c2ccncc2)[nH]c1C(=O)OC",
        "std_free_energy": -5.223182678222656,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COC(=O)c1[nH]c(-c2ccncc2)[nH+]c1C(=O)OC",
        "std_free_energy": 3.300807237625122,
        "relative_population": 0.30205919150756005
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COC(=O)c1nc(-c2cc[nH+]cc2)[nH]c1C(=O)OC",
        "std_free_energy": 2.4632959365844727,
        "relative_population": 0.6979408084924399
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COC(=O)c1nc(-c2ccncc2)[n-]c1C(=O)OC",
        "std_free_energy": -4.683948040008545,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.15,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 3.98,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]