[
  {
    "molid": "mol21121",
    "smiles": "Cc1[nH]c(C(=O)NC2CCN(c3ncc(C(=O)O)s3)CC2)c(Cl)c1Cl",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1[nH]c(C(=O)NC2CC[NH+](c3ncc(C(=O)[O-])s3)CC2)c(Cl)c1Cl",
        "std_free_energy": -5.947351455688477,
        "relative_population": 0.8477976467232969
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Cc1[nH]c(C(=O)NC2CCN(c3ncc(C(=O)O)s3)CC2)c(Cl)c1Cl",
        "std_free_energy": -4.156887054443359,
        "relative_population": 0.1414827189303596
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1[nH]c(C(=O)NC2CCN(c3ncc(C(=O)[O-])s3)CC2)c(Cl)c1Cl",
        "std_free_energy": -10.792739868164062,
        "relative_population": 0.9999317010000061
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.4,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]