PC-Compounds ::= {
  {
    id {
      id cid 53323158
    },
    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
      },
      element {
        o,
        o,
        n,
        n,
        n,
        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,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        6,
        7,
        7,
        7,
        7,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        20
      },
      aid2 {
        13,
        19,
        8,
        13,
        32,
        13,
        14,
        34,
        17,
        18,
        19,
        8,
        10,
        12,
        21,
        8,
        9,
        11,
        22,
        23,
        10,
        24,
        25,
        28,
        29,
        12,
        26,
        27,
        30,
        31,
        15,
        16,
        33,
        17,
        35,
        36,
        18,
        37,
        38,
        39,
        40,
        41,
        42,
        20,
        43,
        44,
        45
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        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,
          44,
          45
        },
        conformers {
          {
            x {
              { 42369, 10, -4 },
              { 57369, 10, -4 },
              { 27369, 10, -4 },
              { 27369, 10, -4 },
              { 42369, 10, -4 },
              { 39735, 10, -4 },
              { 37147, 10, -4 },
              { 32369, 10, -4 },
              { 51137, 10, -4 },
              { 53725, 10, -4 },
              { 2342, 10, -3 },
              { 2, 10, 0 },
              { 32369, 10, -4 },
              { 32369, 10, -4 },
              { 42369, 10, -4 },
              { 27369, 10, -4 },
              { 47369, 10, -4 },
              { 32369, 10, -4 },
              { 47369, 10, -4 },
              { 42369, 10, -4 },
              { 39595, 10, -4 },
              { 37328, 10, -4 },
              { 37544, 10, -4 },
              { 57076, 10, -4 },
              { 49187, 10, -4 },
              { 25765, 10, -4 },
              { 17636, 10, -4 },
              { 59664, 10, -4 },
              { 55674, 10, -4 },
              { 18057, 10, -4 },
              { 14142, 10, -4 },
              { 21169, 10, -4 },
              { 26169, 10, -4 },
              { 21169, 10, -4 },
              { 41293, 10, -4 },
              { 48195, 10, -4 },
              { 2262, 10, -3 },
              { 2262, 10, -3 },
              { 52119, 10, -4 },
              { 52119, 10, -4 },
              { 33446, 10, -4 },
              { 26543, 10, -4 },
              { 47739, 10, -4 },
              { 39269, 10, -4 },
              { 37, 10, -1 }
            },
            y {
              { -4618, 10, -4 },
              { 38684, 10, -4 },
              { -13278, 10, -4 },
              { 4043, 10, -4 },
              { 30023, 10, -4 },
              { -31764, 10, -4 },
              { -41424, 10, -4 },
              { -21938, 10, -4 },
              { -46512, 10, -4 },
              { -36852, 10, -4 },
              { -47344, 10, -4 },
              { -37947, 10, -4 },
              { -4618, 10, -4 },
              { 12703, 10, -4 },
              { 12703, 10, -4 },
              { 21363, 10, -4 },
              { 21363, 10, -4 },
              { 30023, 10, -4 },
              { 38684, 10, -4 },
              { 47344, 10, -4 },
              { -37963, 10, -4 },
              { -47621, 10, -4 },
              { -18523, 10, -4 },
              { -4829, 10, -3 },
              { -52397, 10, -4 },
              { -53083, 10, -4 },
              { -49577, 10, -4 },
              { -3863, 10, -3 },
              { -30967, 10, -4 },
              { -32059, 10, -4 },
              { -39979, 10, -4 },
              { -13278, 10, -4 },
              { 12703, 10, -4 },
              { 4043, 10, -4 },
              { 6597, 10, -4 },
              { 10582, 10, -4 },
              { 25348, 10, -4 },
              { 17378, 10, -4 },
              { 17378, 10, -4 },
              { 25348, 10, -4 },
              { 36129, 10, -4 },
              { 32144, 10, -4 },
              { 50444, 10, -4 },
              { 52713, 10, -4 },
              { 44244, 10, -4 }
            }
          }
        }
      }
    },
    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 { 371, 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 2
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value ival 2
      },
      {
        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 2
      },
      {
        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 '00000371E07330000000000000000000000000000001830000003C40
00000000000000000000001E00100000000D28C18004030003C000000800011010000000000000
0000008008000080000200C0000400000816028000011080000E00000000000000000000000000
000001000001000000'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 "1-(1-acetyl-4-piperidyl)-3-norbornan-7-yl-urea"
      },
      {
        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 "1-(1-acetyl-4-piperidinyl)-3-(7-bicyclo[2.2.1]heptanyl)urea"
      },
      {
        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 "1-(1-acetylpiperidin-4-yl)-3-(7-bicyclo[2.2.1]heptanyl)urea"
      },
      {
        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 "1-(1-acetylpiperidin-4-yl)-3-(7-bicyclo[2.2.1]heptanyl)urea"
      },
      {
        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 "1-(7-bicyclo[2.2.1]heptanyl)-3-(1-ethanoylpiperidin-4-yl)u
rea"
      },
      {
        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 "1-(1-acetyl-4-piperidyl)-3-(7-norbornyl)urea"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C15H25N3O2/c1-10(19)18-8-6-13(7-9-18)16-15(20)17-
14-11-2-3-12(14)5-4-11/h11-14H,2-9H2,1H3,(H2,16,17,20)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "MNHSFDMUIPFLLZ-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 { 1, 10, 0 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "279.19467705"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C15H25N3O2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "279.38"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC(=O)N1CCC(CC1)NC(=O)NC2C3CCC2CC3"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC(=O)N1CCC(CC1)NC(=O)NC2C3CCC2CC3"
      },
      {
        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 { 614, 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 "279.19467705"
      }
    },
    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
    }
  }
}