PC-Compounds ::= {
  {
    id {
      id cid 54693277
    },
    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,
        46,
        47,
        48,
        49,
        50
      },
      element {
        cl,
        cl,
        o,
        o,
        o,
        o,
        n,
        c,
        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,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        16,
        16,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        21,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        28,
        28,
        28,
        29,
        29,
        29
      },
      aid2 {
        23,
        27,
        11,
        15,
        44,
        20,
        28,
        22,
        29,
        8,
        11,
        14,
        9,
        30,
        31,
        12,
        32,
        33,
        11,
        13,
        15,
        18,
        19,
        16,
        34,
        35,
        17,
        36,
        17,
        23,
        24,
        37,
        20,
        38,
        21,
        39,
        22,
        22,
        40,
        25,
        26,
        41,
        27,
        42,
        27,
        43,
        45,
        46,
        47,
        48,
        49,
        50
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        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,
          46,
          47,
          48,
          49,
          50
        },
        conformers {
          {
            x {
              { 2, 10, 0 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 54641, 10, -4 },
              { 45981, 10, -4 },
              { 63301, 10, -4 },
              { 54641, 10, -4 },
              { 54641, 10, -4 },
              { 63301, 10, -4 },
              { 45981, 10, -4 },
              { 45981, 10, -4 },
              { 63301, 10, -4 },
              { 3732, 10, -3 },
              { 63301, 10, -4 },
              { 54641, 10, -4 },
              { 3732, 10, -3 },
              { 63301, 10, -4 },
              { 54641, 10, -4 },
              { 71962, 10, -4 },
              { 54641, 10, -4 },
              { 71962, 10, -4 },
              { 63301, 10, -4 },
              { 2866, 10, -3 },
              { 45981, 10, -4 },
              { 2866, 10, -3 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 45981, 10, -4 },
              { 71962, 10, -4 },
              { 48535, 10, -4 },
              { 5252, 10, -3 },
              { 69407, 10, -4 },
              { 65422, 10, -4 },
              { 31215, 10, -4 },
              { 352, 10, -2 },
              { 68671, 10, -4 },
              { 68671, 10, -4 },
              { 49272, 10, -4 },
              { 77331, 10, -4 },
              { 77331, 10, -4 },
              { 5135, 10, -3 },
              { 23291, 10, -4 },
              { 5135, 10, -3 },
              { 6001, 10, -3 },
              { 39781, 10, -4 },
              { 45981, 10, -4 },
              { 52181, 10, -4 },
              { 68862, 10, -4 },
              { 77331, 10, -4 },
              { 75062, 10, -4 }
            },
            y {
              { 3, 10, 0 },
              { 6, 10, 0 },
              { 0, 10, 0 },
              { 3, 10, 0 },
              { -45, 10, -1 },
              { -55, 10, -1 },
              { 0, 10, 0 },
              { -1, 10, 0 },
              { -15, 10, -1 },
              { 15, 10, -1 },
              { 5, 10, -1 },
              { -25, 10, -1 },
              { 2, 10, 0 },
              { 5, 10, -1 },
              { 2, 10, 0 },
              { 3, 10, 0 },
              { 15, 10, -1 },
              { -3, 10, 0 },
              { -3, 10, 0 },
              { -4, 10, 0 },
              { -4, 10, 0 },
              { -45, 10, -1 },
              { 35, 10, -1 },
              { 35, 10, -1 },
              { 45, 10, -1 },
              { 45, 10, -1 },
              { 5, 10, 0 },
              { -55, 10, -1 },
              { -6, 10, 0 },
              { -8923, 10, -4 },
              { -15826, 10, -4 },
              { -16077, 10, -4 },
              { -9174, 10, -4 },
              { 21077, 10, -4 },
              { 14174, 10, -4 },
              { 19, 10, -2 },
              { 181, 10, -2 },
              { -269, 10, -2 },
              { -269, 10, -2 },
              { -431, 10, -2 },
              { 319, 10, -2 },
              { 481, 10, -2 },
              { 481, 10, -2 },
              { 331, 10, -2 },
              { -55, 10, -1 },
              { -612, 10, -2 },
              { -55, 10, -1 },
              { -65369, 10, -4 },
              { -631, 10, -2 },
              { -54631, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                7,
                7,
                10,
                10,
                12,
                12,
                14,
                15,
                16,
                16,
                18,
                19,
                20,
                21,
                23,
                24,
                25,
                26
              },
              aid2 {
                11,
                14,
                11,
                15,
                18,
                19,
                17,
                17,
                23,
                24,
                20,
                21,
                22,
                22,
                25,
                26,
                27,
                27
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2011.12.21"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value fval { 638, 10, 0 }
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Acceptor",
          datatype uint,
          implementation "E_NHACCEPTORS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 4
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 1
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 7
      },
      {
        urn {
          label "Fingerprint",
          name "SubStructure Keys",
          datatype fingerprint,
          parameters "extended 2",
          implementation "E_SCREEN",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value binary '00000371E07A38000600000000000000000000000000000000003060
80000000000000014000001E02000800000C06C198263206830006008802215650008208002027
000888010E8AC80D263285B31B84302224C6118AB90798D8B28E24000100008140004800020001
028000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "3-[(2,4-dichlorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)e
thyl]-4-hydroxy-pyridin-2-one"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "3-[(2,4-dichlorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)e
thyl]-4-hydroxy-2-pyridinone"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "3-[(2,4-dichlorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)e
thyl]-4-hydroxypyridin-2-one"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "3-[(2,4-dichlorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)e
thyl]-4-hydroxypyridin-2-one"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "3-[(2,4-dichlorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)e
thyl]-4-oxidanyl-pyridin-2-one"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "3-(2,4-dichlorobenzyl)-1-homoveratryl-4-hydroxy-2-pyridone"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C22H21Cl2NO4/c1-28-20-6-3-14(11-21(20)29-2)7-9-25
-10-8-19(26)17(22(25)27)12-15-4-5-16(23)13-18(15)24/h3-6,8,10-11,13,26H,7,9,12
H2,1-2H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "GIEKIADPXASALH-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2019.06.18"
        },
        value fval { 48, 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 "433.0847635"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C22H21Cl2NO4"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "434.3"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "COC1=C(C=C(C=C1)CCN2C=CC(=C(C2=O)CC3=C(C=C(C=C3)Cl)Cl)O)OC"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "COC1=C(C=C(C=C1)CCN2C=CC(=C(C2=O)CC3=C(C=C(C=C3)Cl)Cl)O)OC"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value fval { 59, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "433.0847635"
      }
    },
    count {
      heavy-atom 29,
      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
    }
  }
}