PC-Compounds ::= {
  {
    id {
      id cid 22319243
    },
    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
      },
      element {
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        8,
        9,
        10,
        10,
        11,
        11,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        24,
        24,
        25,
        25,
        26
      },
      aid2 {
        7,
        7,
        9,
        11,
        12,
        25,
        19,
        42,
        43,
        7,
        8,
        10,
        8,
        9,
        12,
        27,
        28,
        13,
        14,
        15,
        16,
        20,
        17,
        29,
        18,
        30,
        21,
        31,
        22,
        32,
        19,
        33,
        19,
        34,
        24,
        35,
        23,
        36,
        23,
        37,
        38,
        26,
        39,
        26,
        40,
        41
      },
      order {
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        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
        },
        conformers {
          {
            x {
              { 5135, 10, -3 },
              { 68671, 10, -4 },
              { 94651, 10, -4 },
              { 25369, 10, -4 },
              { 6001, 10, -3 },
              { 77331, 10, -4 },
              { 6001, 10, -3 },
              { 68671, 10, -4 },
              { 77331, 10, -4 },
              { 5135, 10, -3 },
              { 68671, 10, -4 },
              { 85991, 10, -4 },
              { 5135, 10, -3 },
              { 4269, 10, -3 },
              { 77331, 10, -4 },
              { 6001, 10, -3 },
              { 4269, 10, -3 },
              { 3403, 10, -3 },
              { 3403, 10, -3 },
              { 85991, 10, -4 },
              { 77331, 10, -4 },
              { 6001, 10, -3 },
              { 68671, 10, -4 },
              { 94651, 10, -4 },
              { 103312, 10, -4 },
              { 103312, 10, -4 },
              { 68671, 10, -4 },
              { 827, 10, -2 },
              { 5672, 10, -3 },
              { 4269, 10, -3 },
              { 827, 10, -2 },
              { 54641, 10, -4 },
              { 4269, 10, -3 },
              { 2866, 10, -3 },
              { 80622, 10, -4 },
              { 827, 10, -2 },
              { 54641, 10, -4 },
              { 68671, 10, -4 },
              { 94651, 10, -4 },
              { 108681, 10, -4 },
              { 108681, 10, -4 },
              { 25369, 10, -4 },
              { 2, 10, 0 }
            },
            y {
              { -56, 10, -2 },
              { -56, 10, -2 },
              { 94, 10, -2 },
              { 294, 10, -2 },
              { 94, 10, -2 },
              { 94, 10, -2 },
              { -6, 10, -2 },
              { 144, 10, -2 },
              { -6, 10, -2 },
              { 144, 10, -2 },
              { -156, 10, -2 },
              { 144, 10, -2 },
              { 244, 10, -2 },
              { 94, 10, -2 },
              { -206, 10, -2 },
              { -206, 10, -2 },
              { 294, 10, -2 },
              { 144, 10, -2 },
              { 244, 10, -2 },
              { 244, 10, -2 },
              { -306, 10, -2 },
              { -306, 10, -2 },
              { -356, 10, -2 },
              { 294, 10, -2 },
              { 144, 10, -2 },
              { 244, 10, -2 },
              { 206, 10, -2 },
              { -37, 10, -2 },
              { 275, 10, -2 },
              { 32, 10, -2 },
              { -175, 10, -2 },
              { -175, 10, -2 },
              { 356, 10, -2 },
              { 113, 10, -2 },
              { 275, 10, -2 },
              { -337, 10, -2 },
              { -337, 10, -2 },
              { -418, 10, -2 },
              { 356, 10, -2 },
              { 113, 10, -2 },
              { 275, 10, -2 },
              { 356, 10, -2 },
              { 263, 10, -2 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                2,
                2,
                3,
                3,
                5,
                5,
                6,
                6,
                10,
                10,
                11,
                11,
                12,
                13,
                14,
                15,
                16,
                17,
                18,
                20,
                21,
                22,
                24,
                25
              },
              aid2 {
                7,
                9,
                12,
                25,
                7,
                8,
                8,
                9,
                13,
                14,
                15,
                16,
                20,
                17,
                18,
                21,
                22,
                19,
                19,
                24,
                23,
                23,
                26,
                26
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.10.14"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 568, 10, 0 }
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Acceptor",
          datatype uint,
          implementation "E_NHACCEPTORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        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 "2021.10.14"
        },
        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 "2021.10.14"
        },
        value ival 3
      },
      {
        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 "2021.10.14"
        },
        value binary '00000371E07B20000000000000000000000000000000000000003C60
8100000000000001D000001E00100000000C08C19E043CC093481000A803357754008280203102
2008D8213864D80820F2C09591842008609600C8C9871888808E08000000000000001000000000
000000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "3-(4-aminophenyl)-1-phenyl-5-(2-pyridyl)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 "2021.10.14"
        },
        value sval "3-(4-aminophenyl)-1-phenyl-5-(2-pyridinyl)-2-pyridinone"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "3-(4-aminophenyl)-1-phenyl-5-pyridin-2-ylpyridin-2-one"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "3-(4-aminophenyl)-1-phenyl-5-pyridin-2-ylpyridin-2-one"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "3-(4-aminophenyl)-1-phenyl-5-pyridin-2-yl-pyridin-2-one"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "3-(4-aminophenyl)-1-phenyl-5-(2-pyridyl)-2-pyridone"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C22H17N3O/c23-18-11-9-16(10-12-18)20-14-17(21-8-4
-5-13-24-21)15-25(22(20)26)19-6-2-1-3-7-19/h1-15H,23H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "YCYYWNLAJOWPFB-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { 3, 10, 0 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "339.137162174"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C22H17N3O"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "339.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1=CC=C(C=C1)N2C=C(C=C(C2=O)C3=CC=C(C=C3)N)C4=CC=CC=N4"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1=CC=C(C=C1)N2C=C(C=C(C2=O)C3=CC=C(C=C3)N)C4=CC=CC=N4"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 592, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "339.137162174"
      }
    },
    count {
      heavy-atom 26,
      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
    }
  }
}