[
  {
    "molid": "mol16307",
    "smiles": "CNc1nc2[nH]c(-c3cccc(CNC(=O)COC)n3)cc2c2c1ncn2C",
    "microspecies": [
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "C[NH2+]c1nc2[nH]c(-c3cccc(CNC(=O)COC)[nH+]3)cc2c2c1ncn2C",
        "std_free_energy": 6.3874192237854,
        "relative_population": 0.27121206670164
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "CNc1nc2[nH]c(-c3cccc(CNC(=O)COC)[nH+]3)cc2c2c1[nH+]cn2C",
        "std_free_energy": 6.5028605461120605,
        "relative_population": 0.2416425882722974
      },
      {
        "id": "2_5",
        "charge": 2,
        "smiles": "CNc1[nH+]c2[nH]c(-c3cccc(CNC(=O)COC)[nH+]3)cc2c2c1ncn2C",
        "std_free_energy": 5.905301570892334,
        "relative_population": 0.4392280269101839
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "C[NH2+]c1[nH+]c2[nH]c(-c3cccc(CNC(=O)COC)[nH+]3)cc2c2c1ncn2C",
        "std_free_energy": 14.269293785095215,
        "relative_population": 0.11813882961734944
      },
      {
        "id": "3_2",
        "charge": 3,
        "smiles": "C[NH2+]c1nc2[nH]c(-c3cccc(CNC(=O)COC)[nH+]3)cc2c2c1[nH+]cn2C",
        "std_free_energy": 13.98361873626709,
        "relative_population": 0.15720261330190793
      },
      {
        "id": "3_3",
        "charge": 3,
        "smiles": "CNc1[nH+]c2[nH]c(-c3cccc(CNC(=O)COC)[nH+]3)cc2c2c1[nH+]cn2C",
        "std_free_energy": 12.677823066711426,
        "relative_population": 0.5801758071990302
      },
      {
        "id": "3_4",
        "charge": 3,
        "smiles": "C[NH2+]c1[nH+]c2[nH]c(-c3cccc(CNC(=O)COC)n3)cc2c2c1[nH+]cn2C",
        "std_free_energy": 14.067994117736816,
        "relative_population": 0.1444827498817125
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.5,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]