[
  {
    "molid": "mol18998",
    "smiles": "CN(Cc1ccc(N(C)C)cc1)Cc1cccc(CNc2ccnc3cc(Cl)ccc23)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(Cc1ccc(N(C)C)cc1)Cc1cccc(CNc2ccnc3cc(Cl)ccc23)c1",
        "std_free_energy": -3.425753593444824,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(Cc1ccc(N(C)C)cc1)Cc1cccc(C[NH2+]c2ccnc3cc(Cl)ccc23)c1",
        "std_free_energy": -8.486282348632812,
        "relative_population": 0.330820993710685
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(Cc1ccc(N(C)C)cc1)Cc1cccc(CNc2cc[nH+]c3cc(Cl)ccc23)c1",
        "std_free_energy": -8.409501075744629,
        "relative_population": 0.3063708057101266
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN(C)c1ccc(C[NH+](C)Cc2cccc(CNc3ccnc4cc(Cl)ccc34)c2)cc1",
        "std_free_energy": -8.2140474319458,
        "relative_population": 0.251978182883178
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CN(Cc1ccc([NH+](C)C)cc1)Cc1cccc(CNc2ccnc3cc(Cl)ccc23)c1",
        "std_free_energy": -7.392702579498291,
        "relative_population": 0.1108300176960104
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CN(C)c1ccc(C[NH+](C)Cc2cccc(CNc3cc[nH+]c4cc(Cl)ccc34)c2)cc1",
        "std_free_energy": -11.836593627929688,
        "relative_population": 0.6751243949089252
      },
      {
        "id": "2_5",
        "charge": 2,
        "smiles": "CN(C)c1ccc(C[NH+](C)Cc2cccc(C[NH2+]c3ccnc4cc(Cl)ccc34)c2)cc1",
        "std_free_energy": -11.06861400604248,
        "relative_population": 0.31322360885452727
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.67,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 7.36,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]