[
  {
    "molid": "mol20666",
    "smiles": "C[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CCOCC(N)=N1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CCOCC(N)=N1",
        "std_free_energy": -4.4349212646484375,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CCO[CH-]C(N)=N1",
        "std_free_energy": 10.674256324768066,
        "relative_population": 0.20489314311791365
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "C[C@@]1(c2cc([N-]C(=O)c3ccc(Cl)cn3)ccc2F)CCOCC(N)=N1",
        "std_free_energy": 9.407487869262695,
        "relative_population": 0.7272403627544881
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "C[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CCOCC([NH-])=N1",
        "std_free_energy": 11.779202461242676,
        "relative_population": 0.0678664941275982
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]