PC-Compounds ::= {
  {
    id {
      id cid 54715995
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
        23,
        24,
        25,
        26,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45
      },
      element {
        f,
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        10,
        11,
        11,
        11,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24
      },
      aid2 {
        25,
        10,
        40,
        9,
        8,
        9,
        13,
        6,
        7,
        26,
        27,
        9,
        10,
        11,
        28,
        29,
        12,
        14,
        12,
        15,
        30,
        31,
        32,
        16,
        17,
        18,
        19,
        33,
        34,
        35,
        20,
        36,
        21,
        37,
        22,
        38,
        23,
        39,
        24,
        41,
        24,
        42,
        25,
        43,
        25,
        44,
        45
      },
      order {
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    coords {
      {
        type {
          twod,
          computed,
          units-unknown
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21,
          22,
          23,
          24,
          25,
          26,
          27,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45
        },
        conformers {
          {
            x {
              { 2, 10, 0 },
              { 63301, 10, -4 },
              { 80622, 10, -4 },
              { 63301, 10, -4 },
              { 80622, 10, -4 },
              { 71962, 10, -4 },
              { 80622, 10, -4 },
              { 54641, 10, -4 },
              { 71962, 10, -4 },
              { 63301, 10, -4 },
              { 89282, 10, -4 },
              { 54641, 10, -4 },
              { 63301, 10, -4 },
              { 45981, 10, -4 },
              { 89282, 10, -4 },
              { 71962, 10, -4 },
              { 54641, 10, -4 },
              { 3732, 10, -3 },
              { 45981, 10, -4 },
              { 71962, 10, -4 },
              { 54641, 10, -4 },
              { 2866, 10, -3 },
              { 3732, 10, -3 },
              { 63301, 10, -4 },
              { 2866, 10, -3 },
              { 82742, 10, -4 },
              { 86728, 10, -4 },
              { 78501, 10, -4 },
              { 74516, 10, -4 },
              { 91403, 10, -4 },
              { 95388, 10, -4 },
              { 49272, 10, -4 },
              { 95482, 10, -4 },
              { 89282, 10, -4 },
              { 83082, 10, -4 },
              { 77331, 10, -4 },
              { 49272, 10, -4 },
              { 3732, 10, -3 },
              { 5135, 10, -3 },
              { 57932, 10, -4 },
              { 77331, 10, -4 },
              { 49272, 10, -4 },
              { 23291, 10, -4 },
              { 3732, 10, -3 },
              { 63301, 10, -4 }
            },
            y {
              { -225, 10, -2 },
              { 225, 10, -2 },
              { -75, 10, -2 },
              { -75, 10, -2 },
              { 125, 10, -2 },
              { 75, 10, -2 },
              { 225, 10, -2 },
              { -25, 10, -2 },
              { -25, 10, -2 },
              { 125, 10, -2 },
              { 275, 10, -2 },
              { 75, 10, -2 },
              { -175, 10, -2 },
              { -75, 10, -2 },
              { 375, 10, -2 },
              { -225, 10, -2 },
              { -225, 10, -2 },
              { -25, 10, -2 },
              { -175, 10, -2 },
              { -325, 10, -2 },
              { -325, 10, -2 },
              { -75, 10, -2 },
              { -225, 10, -2 },
              { -375, 10, -2 },
              { -175, 10, -2 },
              { 6674, 10, -4 },
              { 13577, 10, -4 },
              { 28326, 10, -4 },
              { 21423, 10, -4 },
              { 21674, 10, -4 },
              { 28577, 10, -4 },
              { 106, 10, -2 },
              { 375, 10, -2 },
              { 437, 10, -2 },
              { 375, 10, -2 },
              { -194, 10, -2 },
              { -194, 10, -2 },
              { 37, 10, -2 },
              { -206, 10, -2 },
              { 256, 10, -2 },
              { -356, 10, -2 },
              { -356, 10, -2 },
              { -44, 10, -2 },
              { -287, 10, -2 },
              { -437, 10, -2 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                4,
                4,
                6,
                6,
                8,
                10,
                13,
                13,
                14,
                14,
                16,
                17,
                18,
                19,
                20,
                21,
                22,
                23
              },
              aid2 {
                8,
                9,
                9,
                10,
                12,
                12,
                16,
                17,
                18,
                19,
                20,
                21,
                22,
                23,
                24,
                24,
                25,
                25
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.05.07"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 54, 10, 1 }
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Acceptor",
          datatype uint,
          implementation "E_NHACCEPTORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value ival 3
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value ival 1
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value ival 5
      },
      {
        urn {
          label "Fingerprint",
          name "SubStructure Keys",
          datatype fingerprint,
          parameters "extended 2",
          implementation "E_SCREEN",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value binary '00000371E07A31000000000000000000000000000000000000003060
80000000000000014000001F00000800000C0C81980832C0830002008802255250008200002122
000888010064C8082432C09191843008608400C8D9071888000E00000000000000000000000000
000000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "3-butyl-6-(4-fluorophenyl)-4-hydroxy-1-phenyl-pyridin-2-one"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "3-butyl-6-(4-fluorophenyl)-4-hydroxy-1-phenyl-2-pyridinone"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "3-butyl-6-(4-fluorophenyl)-4-hydroxy-1-phenylpyridin-2-one"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "3-butyl-6-(4-fluorophenyl)-4-hydroxy-1-phenylpyridin-2-one"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "3-butyl-6-(4-fluorophenyl)-4-oxidanyl-1-phenyl-pyridin-2-o
ne"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "3-butyl-6-(4-fluorophenyl)-4-hydroxy-1-phenyl-2-pyridone"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C21H20FNO2/c1-2-3-9-18-20(24)14-19(15-10-12-16(22
)13-11-15)23(21(18)25)17-7-5-4-6-8-17/h4-8,10-14,24H,2-3,9H2,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "NUHBXRFAMCUODQ-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.05.07"
        },
        value fval { 49, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "337.14780704"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C21H20FNO2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "337.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCCCC1=C(C=C(N(C1=O)C2=CC=CC=C2)C3=CC=C(C=C3)F)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCCCC1=C(C=C(N(C1=O)C2=CC=CC=C2)C3=CC=C(C=C3)F)O"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 405, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "337.14780704"
      }
    },
    count {
      heavy-atom 25,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}