PC-Compounds ::= {
  {
    id {
      id cid 71119168
    },
    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
      },
      element {
        o,
        n,
        n,
        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,
        6,
        6,
        6,
        7,
        7,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        14,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        22,
        22
      },
      aid2 {
        8,
        4,
        6,
        8,
        5,
        7,
        9,
        5,
        23,
        24,
        25,
        26,
        11,
        12,
        27,
        8,
        10,
        13,
        28,
        13,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        14,
        15,
        16,
        17,
        19,
        18,
        36,
        20,
        22,
        21,
        37,
        21,
        38,
        39,
        40,
        41,
        42
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        triple,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 54641, 10, -4 },
              { 3732, 10, -3 },
              { 45981, 10, -4 },
              { 2866, 10, -3 },
              { 54641, 10, -4 },
              { 45981, 10, -4 },
              { 64103, 10, -4 },
              { 64103, 10, -4 },
              { 2, 10, 0 },
              { 2866, 10, -3 },
              { 69939, 10, -4 },
              { 79939, 10, -4 },
              { 89939, 10, -4 },
              { 99939, 10, -4 },
              { 104939, 10, -4 },
              { 114939, 10, -4 },
              { 104939, 10, -4 },
              { 119939, 10, -4 },
              { 114939, 10, -4 },
              { 119939, 10, -4 },
              { 352, 10, -2 },
              { 31215, 10, -4 },
              { 49966, 10, -4 },
              { 41996, 10, -4 },
              { 2866, 10, -3 },
              { 66029, 10, -4 },
              { 66029, 10, -4 },
              { 231, 10, -2 },
              { 14631, 10, -4 },
              { 169, 10, -2 },
              { 2246, 10, -3 },
              { 2866, 10, -3 },
              { 3486, 10, -3 },
              { 101839, 10, -4 },
              { 101839, 10, -4 },
              { 126139, 10, -4 },
              { 118039, 10, -4 },
              { 11457, 10, -3 },
              { 123039, 10, -4 },
              { 125309, 10, -4 }
            },
            y {
              { -15, 10, -1 },
              { -0, 10, 0 },
              { 1, 10, 0 },
              { 1, 10, 0 },
              { 15, 10, -1 },
              { -5, 10, -1 },
              { -0, 10, 0 },
              { -5, 10, -1 },
              { 13047, 10, -4 },
              { -3047, 10, -4 },
              { -0, 10, 0 },
              { -15, 10, -1 },
              { 5, 10, -1 },
              { 5, 10, -1 },
              { 5, 10, -1 },
              { 5, 10, -1 },
              { -366, 10, -3 },
              { -366, 10, -3 },
              { 1366, 10, -3 },
              { 5, 10, -1 },
              { 1366, 10, -3 },
              { -1232, 10, -3 },
              { 15826, 10, -4 },
              { 8923, 10, -4 },
              { 1975, 10, -3 },
              { 1975, 10, -3 },
              { 12, 10, -2 },
              { 1894, 10, -3 },
              { -8941, 10, -4 },
              { 5369, 10, -4 },
              { 31, 10, -2 },
              { -5369, 10, -4 },
              { -15, 10, -1 },
              { -212, 10, -2 },
              { -15, 10, -1 },
              { -903, 10, -3 },
              { 1903, 10, -3 },
              { 5, 10, -1 },
              { 1903, 10, -3 },
              { -1542, 10, -3 },
              { -1769, 10, -3 },
              { -9221, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                3,
                3,
                7,
                9,
                10,
                16,
                16,
                17,
                18,
                19,
                20
              },
              aid2 {
                7,
                9,
                10,
                13,
                13,
                17,
                19,
                18,
                20,
                21,
                21
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2019.01.04"
        },
        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 { 486, 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 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 "2021.05.07"
        },
        value binary '00000371E07B20000000000000000000000000000001600000003C40
0000000000005801C000001E00000000000C28C19E043E80930C1000E813357754088280203702
2008D821B864D80860F2C095B1942108608600C8C9871881400E00000200000000000000040000
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-isopropyl-7-[2-(m-tolyl)ethynyl]-3,4-dihydropyrrolo[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 "7-[2-(3-methylphenyl)ethynyl]-2-propan-2-yl-3,4-dihydropyr
rolo[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 "7-[2-(3-methylphenyl)ethynyl]-2-propan-2-yl-3,4-dihydropyr
rolo[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 "7-[2-(3-methylphenyl)ethynyl]-2-propan-2-yl-3,4-dihydropyr
rolo[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 "7-[2-(3-methylphenyl)ethynyl]-2-propan-2-yl-3,4-dihydropyr
rolo[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-isopropyl-7-[2-(m-tolyl)ethynyl]-3,4-dihydropyrrolo[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/C19H20N2O/c1-14(2)21-10-9-20-13-17(12-18(20)19(21
)22)8-7-16-6-4-5-15(3)11-16/h4-6,11-14H,9-10H2,1-3H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "AYKLLFUIZPCSFP-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 { 33, 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 "292.157563266"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C19H20N2O"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "292.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=CC(=CC=C1)C#CC2=CN3CCN(C(=O)C3=C2)C(C)C"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=CC(=CC=C1)C#CC2=CN3CCN(C(=O)C3=C2)C(C)C"
      },
      {
        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 "292.157563266"
      }
    },
    count {
      heavy-atom 22,
      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
    }
  }
}