PC-Compounds ::= {
  {
    id {
      id cid 16915
    },
    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,
        o,
        n,
        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,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        18,
        18,
        19,
        19,
        20,
        20,
        20
      },
      aid2 {
        10,
        18,
        10,
        7,
        8,
        11,
        5,
        6,
        9,
        10,
        7,
        21,
        22,
        8,
        23,
        24,
        25,
        26,
        27,
        28,
        12,
        13,
        14,
        29,
        30,
        15,
        31,
        16,
        32,
        19,
        33,
        17,
        34,
        17,
        35,
        36,
        20,
        37,
        38,
        39,
        40,
        41,
        42,
        43
      },
      order {
        single,
        single,
        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,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        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,
          43
        },
        conformers {
          {
            x {
              { 35, 10, -1 },
              { 46736, 10, -4 },
              { 5, 10, 0 },
              { 5, 10, 0 },
              { 5866, 10, -3 },
              { 4134, 10, -3 },
              { 5866, 10, -3 },
              { 4134, 10, -3 },
              { 5766, 10, -3 },
              { 45, 10, -1 },
              { 5, 10, 0 },
              { 55924, 10, -4 },
              { 67057, 10, -4 },
              { 4134, 10, -3 },
              { 63584, 10, -4 },
              { 74718, 10, -4 },
              { 72981, 10, -4 },
              { 3, 10, 0 },
              { 4134, 10, -3 },
              { 2, 10, 0 },
              { 64766, 10, -4 },
              { 60781, 10, -4 },
              { 39219, 10, -4 },
              { 35234, 10, -4 },
              { 60781, 10, -4 },
              { 64766, 10, -4 },
              { 35234, 10, -4 },
              { 39219, 10, -4 },
              { 5212, 10, -3 },
              { 56106, 10, -4 },
              { 50098, 10, -4 },
              { 68134, 10, -4 },
              { 3597, 10, -3 },
              { 62508, 10, -4 },
              { 80544, 10, -4 },
              { 77731, 10, -4 },
              { 35826, 10, -4 },
              { 28923, 10, -4 },
              { 3597, 10, -3 },
              { 46709, 10, -4 },
              { 2, 10, 0 },
              { 138, 10, -2 },
              { 2, 10, 0 }
            },
            y {
              { 19808, 10, -4 },
              { 29656, 10, -4 },
              { -8852, 10, -4 },
              { 11148, 10, -4 },
              { 6148, 10, -4 },
              { 6148, 10, -4 },
              { -3852, 10, -4 },
              { -3852, 10, -4 },
              { 17576, 10, -4 },
              { 19808, 10, -4 },
              { -18852, 10, -4 },
              { 27424, 10, -4 },
              { 14156, 10, -4 },
              { -23852, 10, -4 },
              { 33852, 10, -4 },
              { 20584, 10, -4 },
              { 30432, 10, -4 },
              { 28469, 10, -4 },
              { -33852, 10, -4 },
              { 28469, 10, -4 },
              { 5071, 10, -4 },
              { 11974, 10, -4 },
              { 11974, 10, -4 },
              { 5071, 10, -4 },
              { -9678, 10, -4 },
              { -2775, 10, -4 },
              { -2775, 10, -4 },
              { -9678, 10, -4 },
              { -24678, 10, -4 },
              { -17775, 10, -4 },
              { 29545, 10, -4 },
              { 805, 10, -3 },
              { -20752, 10, -4 },
              { 39958, 10, -4 },
              { 18463, 10, -4 },
              { 34417, 10, -4 },
              { 30589, 10, -4 },
              { 34574, 10, -4 },
              { -36952, 10, -4 },
              { -36952, 10, -4 },
              { 34669, 10, -4 },
              { 28469, 10, -4 },
              { 22269, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                9,
                9,
                12,
                13,
                15,
                16
              },
              aid2 {
                12,
                13,
                15,
                16,
                17,
                17
              }
            }
          }
        }
      }
    },
    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 { 326, 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 0
      },
      {
        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 6
      },
      {
        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 '00000371E07A30000000000000000000000000000000000000003C40
00000000000000010000001E00000000000E00E19806320883000400880220D208008200002000
0008880108008808203280951086200024C001888807BCC8E08F80000000000000000000000000
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 "ethyl 1-allyl-4-phenyl-piperidine-4-carboxylate"
      },
      {
        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 "4-phenyl-1-prop-2-enyl-4-piperidinecarboxylic acid ethyl
 ester"
      },
      {
        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 "ethyl 4-phenyl-1-prop-2-enylpiperidine-4-carboxylate"
      },
      {
        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 "ethyl 4-phenyl-1-prop-2-enylpiperidine-4-carboxylate"
      },
      {
        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 "ethyl 4-phenyl-1-prop-2-enyl-piperidine-4-carboxylate"
      },
      {
        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-allyl-4-phenyl-isonipecotic acid ethyl ester"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C17H23NO2/c1-3-12-18-13-10-17(11-14-18,16(19)20-4
-2)15-8-6-5-7-9-15/h3,5-9H,1,4,10-14H2,2H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "YUNKDDDGCRLMAF-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { 31, 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 "273.172878976"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C17H23NO2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "273.37"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CCOC(=O)C1(CCN(CC1)CC=C)C2=CC=CC=C2"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CCOC(=O)C1(CCN(CC1)CC=C)C2=CC=CC=C2"
      },
      {
        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 { 295, 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 "273.172878976"
      }
    },
    count {
      heavy-atom 20,
      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
    }
  }
}