[
  {
    "molid": "mol17701",
    "smiles": "CCOc1ccc(CC2CCN(c3ncc(C(=O)NO)cn3)CC2)cc1-c1nc2c(CC)nn(C)c2c(=O)[nH]1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCOc1ccc(CC2CCN(c3ncc(C(=O)NO)cn3)CC2)cc1-c1nc2c(CC)nn(C)c2c(=O)[nH]1",
        "std_free_energy": -6.811113357543945,
        "relative_population": 0.9998769185373464
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCOc1ccc(CC2CCN(c3ncc(C(=O)N[O-])cn3)CC2)cc1-c1nc2c(CC)nn(C)c2c(=O)[nH]1",
        "std_free_energy": -1.275602102279663,
        "relative_population": 0.5813234585625946
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CCOc1ccc(CC2CCN(c3ncc(C(=O)NO)cn3)CC2)cc1-c1nc2c(CC)nn(C)c2c(=O)[n-]1",
        "std_free_energy": -0.9473934173583984,
        "relative_population": 0.41867654143740546
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.85,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]