[
  {
    "molid": "mol16371",
    "smiles": "C#CCn1c(=O)c2c(-c3cncn3C)n(Cc3ccnc4ccc(Cl)cc34)nc2n(CC2CC2)c1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C#CCn1c(=O)c2c(-c3cncn3C)n(Cc3ccnc4ccc(Cl)cc34)nc2n(CC2CC2)c1=O",
        "std_free_energy": -6.19677734375,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C#CCn1c(=O)c2c(-c3cncn3C)n(Cc3ccnc4ccc(Cl)cc34)[nH+]c2n(CC2CC2)c1=O",
        "std_free_energy": -0.11755332350730896,
        "relative_population": 0.05889470752114534
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C#CCn1c(=O)c2c(-c3cncn3C)n(Cc3cc[nH+]c4ccc(Cl)cc34)nc2n(CC2CC2)c1=O",
        "std_free_energy": -1.8975697755813599,
        "relative_population": 0.3492429051381843
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C#CCn1c(=O)c2c(-c3c[nH+]cn3C)n(Cc3ccnc4ccc(Cl)cc34)nc2n(CC2CC2)c1=O",
        "std_free_energy": -2.4250762462615967,
        "relative_population": 0.5918623873406704
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]