PC-Compounds ::= {
  {
    id {
      id cid 24071300
    },
    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,
        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,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        11,
        12,
        12,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23
      },
      aid2 {
        13,
        4,
        13,
        28,
        5,
        6,
        5,
        10,
        11,
        7,
        13,
        12,
        24,
        25,
        9,
        10,
        14,
        11,
        15,
        26,
        27,
        16,
        17,
        29,
        30,
        31,
        32,
        33,
        34,
        18,
        35,
        36,
        37,
        38,
        19,
        20,
        21,
        39,
        22,
        40,
        23,
        41,
        23,
        42,
        43
      },
      order {
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 12,
        ltop 7,
        lbottom 17,
        right 16,
        rtop 18,
        rbottom 35,
        parity any,
        type planar
      }
    },
    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 {
              { 72622, 10, -4 },
              { 55301, 10, -4 },
              { 55301, 10, -4 },
              { 46641, 10, -4 },
              { 46641, 10, -4 },
              { 63961, 10, -4 },
              { 72622, 10, -4 },
              { 28641, 10, -4 },
              { 28641, 10, -4 },
              { 37702, 10, -4 },
              { 37702, 10, -4 },
              { 72622, 10, -4 },
              { 63961, 10, -4 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 81282, 10, -4 },
              { 63961, 10, -4 },
              { 81282, 10, -4 },
              { 89942, 10, -4 },
              { 72622, 10, -4 },
              { 89942, 10, -4 },
              { 72622, 10, -4 },
              { 81282, 10, -4 },
              { 74742, 10, -4 },
              { 78728, 10, -4 },
              { 37773, 10, -4 },
              { 37773, 10, -4 },
              { 55301, 10, -4 },
              { 16879, 10, -4 },
              { 14643, 10, -4 },
              { 23121, 10, -4 },
              { 23121, 10, -4 },
              { 14643, 10, -4 },
              { 16879, 10, -4 },
              { 86651, 10, -4 },
              { 67062, 10, -4 },
              { 58592, 10, -4 },
              { 60862, 10, -4 },
              { 95312, 10, -4 },
              { 67252, 10, -4 },
              { 95312, 10, -4 },
              { 67252, 10, -4 },
              { 81282, 10, -4 }
            },
            y {
              { -294, 10, -2 },
              { -294, 10, -2 },
              { -94, 10, -2 },
              { -244, 10, -2 },
              { -144, 10, -2 },
              { -144, 10, -2 },
              { -94, 10, -2 },
              { -24608, 10, -4 },
              { -14192, 10, -4 },
              { -29747, 10, -4 },
              { -9053, 10, -4 },
              { 6, 10, -2 },
              { -244, 10, -2 },
              { -29642, 10, -4 },
              { -9158, 10, -4 },
              { 56, 10, -2 },
              { 56, 10, -2 },
              { 156, 10, -2 },
              { 206, 10, -2 },
              { 206, 10, -2 },
              { 306, 10, -2 },
              { 306, 10, -2 },
              { 356, 10, -2 },
              { -15226, 10, -4 },
              { -8323, 10, -4 },
              { -35946, 10, -4 },
              { -2854, 10, -4 },
              { -356, 10, -2 },
              { -24284, 10, -4 },
              { -32762, 10, -4 },
              { -34999, 10, -4 },
              { -3801, 10, -4 },
              { -6038, 10, -4 },
              { -14516, 10, -4 },
              { 25, 10, -2 },
              { 10969, 10, -4 },
              { 87, 10, -2 },
              { 231, 10, -4 },
              { 175, 10, -2 },
              { 175, 10, -2 },
              { 337, 10, -2 },
              { 337, 10, -2 },
              { 418, 10, -2 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                crossed,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                2,
                2,
                3,
                3,
                4,
                4,
                5,
                6,
                8,
                8,
                9,
                12,
                18,
                18,
                19,
                20,
                21,
                22
              },
              aid2 {
                4,
                13,
                5,
                6,
                5,
                10,
                11,
                13,
                9,
                10,
                11,
                16,
                19,
                20,
                21,
                22,
                23,
                23
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2010.01.29"
        },
        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 { 502, 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 2
      },
      {
        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 3
      },
      {
        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 '00000371E07B20000000000000000000000000000000000000003060
80000000000000814000001E00100000000C0881980032C082C00000A803257254008200002102
00088801307488086032C09191942008609400C8C8071880800E88000040001000201000008000
200040000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "6,7-dimethyl-3-(2-methyl-3-phenyl-allyl)-1H-quinoxalin-2-o
ne"
      },
      {
        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 "6,7-dimethyl-3-(2-methyl-3-phenylprop-2-enyl)-1H-quinoxali
n-2-one"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "6,7-dimethyl-3-(2-methyl-3-phenylprop-2-enyl)-1<I>H</I>-qu
inoxalin-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 "6,7-dimethyl-3-(2-methyl-3-phenylprop-2-enyl)-1H-quinoxali
n-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 "6,7-dimethyl-3-(2-methyl-3-phenyl-prop-2-enyl)-1H-quinoxal
in-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 "6,7-dimethyl-3-(2-methyl-3-phenyl-allyl)-1H-quinoxalin-2-o
ne"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C20H20N2O/c1-13(9-16-7-5-4-6-8-16)10-19-20(23)22-
18-12-15(3)14(2)11-17(18)21-19/h4-9,11-12H,10H2,1-3H3,(H,22,23)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "PWLDTOQOLQMKIA-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 { 43, 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 "304.157563266"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C20H20N2O"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "304.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CC1=CC2=C(C=C1C)N=C(C(=O)N2)CC(=CC3=CC=CC=C3)C"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CC1=CC2=C(C=C1C)N=C(C(=O)N2)CC(=CC3=CC=CC=C3)C"
      },
      {
        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 { 415, 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 "304.157563266"
      }
    },
    count {
      heavy-atom 23,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 0,
      bond-chiral-undef 1,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}