[
  {
    "molid": "mol20612",
    "smiles": "CNc1cccc(CCCc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)n1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[NH2+]c1cccc(CCCc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)[O-])cc2)n1",
        "std_free_energy": -8.056000709533691,
        "relative_population": 0.3173727813195553
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CNc1cccc(CCCc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)[O-])cc2)[nH+]1",
        "std_free_energy": -8.818394660949707,
        "relative_population": 0.6802572263551593
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CNc1cccc(CCCc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)[O-])cc2)n1",
        "std_free_energy": -8.107029914855957,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]