PC-Compounds ::= {
  {
    id {
      id cid 431734
    },
    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
      },
      element {
        o,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        11,
        12,
        12,
        12
      },
      aid2 {
        11,
        3,
        4,
        19,
        5,
        7,
        13,
        6,
        8,
        14,
        6,
        15,
        16,
        17,
        18,
        9,
        20,
        21,
        10,
        11,
        10,
        22,
        23,
        24,
        12,
        25,
        26,
        27
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 3,
        above 2,
        top 5,
        bottom 7,
        below 13,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 4,
        above 2,
        top 6,
        bottom 8,
        below 14,
        parity any,
        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
        },
        conformers {
          {
            x {
              { 46537, 10, -4 },
              { 39248, 10, -4 },
              { 46614, 10, -4 },
              { 44026, 10, -4 },
              { 60604, 10, -4 },
              { 58016, 10, -4 },
              { 26428, 10, -4 },
              { 33268, 10, -4 },
              { 2, 10, 0 },
              { 2342, 10, -3 },
              { 36688, 10, -4 },
              { 30261, 10, -4 },
              { 50308, 10, -4 },
              { 45282, 10, -4 },
              { 66544, 10, -4 },
              { 62553, 10, -4 },
              { 56066, 10, -4 },
              { 63955, 10, -4 },
              { 36148, 10, -4 },
              { 27653, 10, -4 },
              { 20841, 10, -4 },
              { 16015, 10, -4 },
              { 14631, 10, -4 },
              { 19435, 10, -4 },
              { 25511, 10, -4 },
              { 26275, 10, -4 },
              { 3501, 10, -3 }
            },
            y {
              { -20112, 10, -4 },
              { 20667, 10, -4 },
              { 10841, 10, -4 },
              { 1182, 10, -4 },
              { 5753, 10, -4 },
              { -3907, 10, -4 },
              { 9815, 10, -4 },
              { -8979, 10, -4 },
              { 2154, 10, -4 },
              { -7242, 10, -4 },
              { -18376, 10, -4 },
              { -26036, 10, -4 },
              { 1582, 10, -3 },
              { -489, 10, -3 },
              { 3975, 10, -4 },
              { 11638, 10, -4 },
              { -9792, 10, -4 },
              { -5684, 10, -4 },
              { 26036, 10, -4 },
              { 15893, 10, -4 },
              { 12503, 10, -4 },
              { 6904, 10, -4 },
              { -946, 10, -4 },
              { -11992, 10, -4 },
              { -22051, 10, -4 },
              { -30786, 10, -4 },
              { -30022, 10, -4 }
            },
            style {
              annotation {
                wavy,
                wavy
              },
              aid1 {
                3,
                4
              },
              aid2 {
                7,
                6
              }
            }
          }
        }
      }
    },
    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 { 232, 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 2
      },
      {
        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 1
      },
      {
        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 '00000371C07220000000000000000000000000000001600000000000
00000400100000000000001E00100000000C2CC18004020002C000008802A05200008000002000
0000088108004800001A0081000400000090008801831888808000000000000000000000000000
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 "1-(9-azabicyclo[4.2.1]non-2-en-2-yl)ethanone"
      },
      {
        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 "1-(9-azabicyclo[4.2.1]non-2-en-2-yl)ethanone"
      },
      {
        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 "1-(9-azabicyclo[4.2.1]non-2-en-2-yl)ethanone"
      },
      {
        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 "1-(9-azabicyclo[4.2.1]non-2-en-2-yl)ethanone"
      },
      {
        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 "1-(9-azabicyclo[4.2.1]non-2-en-2-yl)ethanone"
      },
      {
        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 "1-(9-azabicyclo[4.2.1]non-2-en-2-yl)ethanone"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C10H15NO/c1-7(12)9-4-2-3-8-5-6-10(9)11-8/h4,8,10-
11H,2-3,5-6H2,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "SGNXVBOIDPPRJJ-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 { 8, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "165.115364102"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C10H15NO"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "165.23"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC(=O)C1=CCCC2CCC1N2"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC(=O)C1=CCCC2CCC1N2"
      },
      {
        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 { 291, 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 "165.115364102"
      }
    },
    count {
      heavy-atom 12,
      atom-chiral 2,
      atom-chiral-def 0,
      atom-chiral-undef 2,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}