PC-Compounds ::= {
  {
    id {
      id cid 71491924
    },
    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
      },
      element {
        o,
        n,
        n,
        c,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26
      },
      aid2 {
        8,
        4,
        5,
        8,
        6,
        7,
        11,
        6,
        27,
        28,
        9,
        10,
        29,
        30,
        31,
        8,
        12,
        14,
        15,
        32,
        33,
        34,
        13,
        35,
        13,
        36,
        18,
        16,
        37,
        17,
        38,
        19,
        39,
        19,
        40,
        20,
        41,
        21,
        22,
        23,
        24,
        42,
        25,
        43,
        26,
        44,
        26,
        45,
        46
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        triple,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 2,
        top 9,
        bottom 10,
        below 29,
        parity clockwise,
        type tetrahedral
      }
    },
    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
        },
        conformers {
          {
            x {
              { 63301, 10, -4 },
              { 54641, 10, -4 },
              { 71962, 10, -4 },
              { 54641, 10, -4 },
              { 45981, 10, -4 },
              { 63301, 10, -4 },
              { 71962, 10, -4 },
              { 63301, 10, -4 },
              { 3732, 10, -3 },
              { 45981, 10, -4 },
              { 81424, 10, -4 },
              { 81424, 10, -4 },
              { 8726, 10, -3 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 2, 10, 0 },
              { 9726, 10, -3 },
              { 2, 10, 0 },
              { 10726, 10, -3 },
              { 11726, 10, -3 },
              { 12226, 10, -3 },
              { 12226, 10, -3 },
              { 13226, 10, -3 },
              { 13226, 10, -3 },
              { 13726, 10, -3 },
              { 5252, 10, -3 },
              { 48535, 10, -4 },
              { 5135, 10, -3 },
              { 67287, 10, -4 },
              { 59316, 10, -4 },
              { 39781, 10, -4 },
              { 45981, 10, -4 },
              { 52181, 10, -4 },
              { 8335, 10, -3 },
              { 8335, 10, -3 },
              { 4269, 10, -3 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 14631, 10, -4 },
              { 14631, 10, -4 },
              { 11916, 10, -3 },
              { 11916, 10, -3 },
              { 13536, 10, -3 },
              { 13536, 10, -3 },
              { 14346, 10, -3 }
            },
            y {
              { -15, 10, -1 },
              { -0, 10, 0 },
              { 1, 10, 0 },
              { 1, 10, 0 },
              { -5, 10, -1 },
              { 15, 10, -1 },
              { -0, 10, 0 },
              { -5, 10, -1 },
              { -0, 10, 0 },
              { -15, 10, -1 },
              { 13047, 10, -4 },
              { -3047, 10, -4 },
              { 5, 10, -1 },
              { 1, 10, 0 },
              { -5, 10, -1 },
              { 15, 10, -1 },
              { -0, 10, 0 },
              { 5, 10, -1 },
              { 1, 10, 0 },
              { 5, 10, -1 },
              { 5, 10, -1 },
              { 1366, 10, -3 },
              { -366, 10, -3 },
              { 1366, 10, -3 },
              { -366, 10, -3 },
              { 5, 10, -1 },
              { 15826, 10, -4 },
              { 8923, 10, -4 },
              { -81, 10, -2 },
              { 1975, 10, -3 },
              { 1975, 10, -3 },
              { -15, 10, -1 },
              { -212, 10, -2 },
              { -15, 10, -1 },
              { 18941, 10, -4 },
              { -8941, 10, -4 },
              { 131, 10, -2 },
              { -112, 10, -2 },
              { 212, 10, -2 },
              { -31, 10, -2 },
              { 131, 10, -2 },
              { 1903, 10, -3 },
              { -903, 10, -3 },
              { 1903, 10, -3 },
              { -903, 10, -3 },
              { 5, 10, -1 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                wedge-down,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                3,
                3,
                5,
                7,
                9,
                9,
                11,
                12,
                14,
                15,
                16,
                17,
                21,
                21,
                22,
                23,
                24,
                25
              },
              aid2 {
                7,
                11,
                10,
                12,
                14,
                15,
                13,
                13,
                16,
                17,
                19,
                19,
                22,
                23,
                24,
                25,
                26,
                26
              }
            }
          }
        }
      }
    },
    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 { 561, 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 "2021.05.07"
        },
        value ival 1
      },
      {
        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 0
      },
      {
        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 4
      },
      {
        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 '00000371E07B20000000000000000000000000000001600000003C60
8000000000005801D000001E00000000000C28C19E043E80930C1000E813357754088280203702
2008D821B864D80860F2C095B1942108608600C8C9871881800E00000000000000000000000000
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 "2-[(1R)-1-phenylethyl]-7-(2-phenylethynyl)-3,4-dihydropyrr
olo[1,2-a]pyrazin-1-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 "2-[(1R)-1-phenylethyl]-7-(2-phenylethynyl)-3,4-dihydropyrr
olo[1,2-a]pyrazin-1-one"
      },
      {
        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 "2-[(1<I>R</I>)-1-phenylethyl]-7-(2-phenylethynyl)-3,4-dihy
dropyrrolo[1,2-a]pyrazin-1-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 "2-[(1R)-1-phenylethyl]-7-(2-phenylethynyl)-3,4-dihydropyrr
olo[1,2-a]pyrazin-1-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 "2-[(1R)-1-phenylethyl]-7-(2-phenylethynyl)-3,4-dihydropyrr
olo[1,2-a]pyrazin-1-one"
      },
      {
        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 "2-[(1R)-1-phenylethyl]-7-(2-phenylethynyl)-3,4-dihydropyrr
olo[1,2-a]pyrazin-1-one"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C23H20N2O/c1-18(21-10-6-3-7-11-21)25-15-14-24-17-
20(16-22(24)23(25)26)13-12-19-8-4-2-5-9-19/h2-11,16-18H,14-15H2,1H3/t18-/m1/s1"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "FXFJJWXTIPFPLE-GOSISDBHSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.05.07"
        },
        value fval { 41, 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 "340.157563266"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C23H20N2O"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "340.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC(C1=CC=CC=C1)N2CCN3C=C(C=C3C2=O)C#CC4=CC=CC=C4"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C[C@H](C1=CC=CC=C1)N2CCN3C=C(C=C3C2=O)C#CC4=CC=CC=C4"
      },
      {
        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 { 252, 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 "340.157563266"
      }
    },
    count {
      heavy-atom 26,
      atom-chiral 1,
      atom-chiral-def 1,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}