[
  {
    "molid": "mol18251",
    "smiles": "COc1cccc(CN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)C[C@H]3CNC[C@H]2N3)C2CC2)c1C",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cccc(CN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)C[C@H]3C[NH2+]C[C@H]2N3)C2CC2)c1C",
        "std_free_energy": -7.899643421173096,
        "relative_population": 0.9760205612161816
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COc1cccc(CN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)C[C@H]3C[NH2+]C[C@H]2[NH2+]3)C2CC2)c1C",
        "std_free_energy": -3.953494071960449,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.6,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]