[
  {
    "molid": "mol4058",
    "smiles": "CN(C)c1nc(NCC(=O)O)c(N)c(C(=O)O)n1",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN(C)c1nc(NCC(=O)[O-])c(N)c(C(=O)O)n1",
        "std_free_energy": -9.737791061401367,
        "relative_population": 0.1860787379726913
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CN(C)c1nc(NCC(=O)[O-])c([NH3+])c(C(=O)[O-])n1",
        "std_free_energy": -8.752359390258789,
        "relative_population": 0.06945911009201973
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "CN(C)c1nc(NCC(=O)O)c(N)c(C(=O)[O-])n1",
        "std_free_energy": -8.738472938537598,
        "relative_population": 0.06850123564424435
      },
      {
        "id": "-1_5",
        "charge": -1,
        "smiles": "CN(C)c1nc(NCC(=O)[O-])c(N)c(C(=O)[O-])[nH+]1",
        "std_free_energy": -9.656286239624023,
        "relative_population": 0.17151403239329086
      },
      {
        "id": "-1_6",
        "charge": -1,
        "smiles": "CN(C)c1nc([NH2+]CC(=O)[O-])c(N)c(C(=O)[O-])n1",
        "std_free_energy": -10.542121887207031,
        "relative_population": 0.41592324348223436
      },
      {
        "id": "-1_7",
        "charge": -1,
        "smiles": "C[NH+](C)c1nc(NCC(=O)[O-])c(N)c(C(=O)[O-])n1",
        "std_free_energy": -8.80803108215332,
        "relative_population": 0.0734356804604905
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CN(C)c1nc(NCC(=O)[O-])c(N)c(C(=O)[O-])n1",
        "std_free_energy": -9.176626205444336,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.85,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.77,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.85000038146973,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]