PC-Compounds ::= {
  {
    id {
      id cid 53317890
    },
    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,
        47,
        48,
        49,
        50
      },
      element {
        o,
        o,
        n,
        n,
        n,
        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,
        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,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        20,
        21,
        21,
        21
      },
      aid2 {
        19,
        20,
        9,
        19,
        37,
        14,
        19,
        47,
        17,
        18,
        20,
        7,
        8,
        12,
        13,
        10,
        22,
        23,
        11,
        24,
        25,
        10,
        11,
        26,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        15,
        16,
        38,
        17,
        39,
        40,
        18,
        41,
        42,
        43,
        44,
        45,
        46,
        21,
        48,
        49,
        50
      },
      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,
        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,
          46,
          47,
          48,
          49,
          50
        },
        conformers {
          {
            x {
              { 45981, 10, -4 },
              { 80622, 10, -4 },
              { 2866, 10, -3 },
              { 3732, 10, -3 },
              { 63301, 10, -4 },
              { 2866, 10, -3 },
              { 2, 10, 0 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 2, 10, 0 },
              { 3732, 10, -3 },
              { 2366, 10, -3 },
              { 3366, 10, -3 },
              { 45981, 10, -4 },
              { 54641, 10, -4 },
              { 45981, 10, -4 },
              { 63301, 10, -4 },
              { 54641, 10, -4 },
              { 3732, 10, -3 },
              { 71962, 10, -4 },
              { 71962, 10, -4 },
              { 13894, 10, -4 },
              { 1788, 10, -3 },
              { 39441, 10, -4 },
              { 43426, 10, -4 },
              { 3403, 10, -3 },
              { 1788, 10, -3 },
              { 13894, 10, -4 },
              { 43426, 10, -4 },
              { 39441, 10, -4 },
              { 18291, 10, -4 },
              { 2056, 10, -3 },
              { 2903, 10, -3 },
              { 28291, 10, -4 },
              { 3676, 10, -3 },
              { 3903, 10, -3 },
              { 23291, 10, -4 },
              { 45981, 10, -4 },
              { 50656, 10, -4 },
              { 58626, 10, -4 },
              { 4386, 10, -3 },
              { 39875, 10, -4 },
              { 65422, 10, -4 },
              { 69407, 10, -4 },
              { 58626, 10, -4 },
              { 50656, 10, -4 },
              { 31951, 10, -4 },
              { 78162, 10, -4 },
              { 71962, 10, -4 },
              { 65762, 10, -4 }
            },
            y {
              { -317, 10, -3 },
              { 2683, 10, -3 },
              { -317, 10, -3 },
              { 1183, 10, -3 },
              { 2683, 10, -3 },
              { -3317, 10, -3 },
              { -2817, 10, -3 },
              { -2817, 10, -3 },
              { -1317, 10, -3 },
              { -1817, 10, -3 },
              { -1817, 10, -3 },
              { -4183, 10, -3 },
              { -4183, 10, -3 },
              { 1683, 10, -3 },
              { 1183, 10, -3 },
              { 2683, 10, -3 },
              { 1683, 10, -3 },
              { 3183, 10, -3 },
              { 183, 10, -3 },
              { 3183, 10, -3 },
              { 4183, 10, -3 },
              { -27093, 10, -4 },
              { -33996, 10, -4 },
              { -33996, 10, -4 },
              { -27093, 10, -4 },
              { -1007, 10, -3 },
              { -12344, 10, -4 },
              { -19246, 10, -4 },
              { -19246, 10, -4 },
              { -12344, 10, -4 },
              { -3873, 10, -3 },
              { -472, 10, -2 },
              { -4493, 10, -3 },
              { -4493, 10, -3 },
              { -472, 10, -2 },
              { -3873, 10, -3 },
              { -7, 10, -3 },
              { 1063, 10, -3 },
              { 7081, 10, -4 },
              { 7081, 10, -4 },
              { 32656, 10, -4 },
              { 25753, 10, -4 },
              { 11004, 10, -4 },
              { 17907, 10, -4 },
              { 3658, 10, -3 },
              { 3658, 10, -3 },
              { 1493, 10, -3 },
              { 4183, 10, -3 },
              { 4803, 10, -3 },
              { 4183, 10, -3 }
            }
          }
        }
      }
    },
    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 { 377, 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 2
      },
      {
        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 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 "2021.10.14"
        },
        value binary '00000371E07B30000000000000000000000000000000000000003C40
00000000000000000000001E00100000000E28C18004030003C000000800011010000000000000
0000008008000080000200C0000400000816028000011080400F00000000000000001000000000
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-(1-acetyl-4-piperidyl)-3-(4,4-dimethylcyclohexyl)urea"
      },
      {
        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-(1-acetyl-4-piperidinyl)-3-(4,4-dimethylcyclohexyl)urea"
      },
      {
        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-(1-acetylpiperidin-4-yl)-3-(4,4-dimethylcyclohexyl)urea"
      },
      {
        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-(1-acetylpiperidin-4-yl)-3-(4,4-dimethylcyclohexyl)urea"
      },
      {
        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-(4,4-dimethylcyclohexyl)-3-(1-ethanoylpiperidin-4-yl)urea"
      },
      {
        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-(1-acetyl-4-piperidyl)-3-(4,4-dimethylcyclohexyl)urea"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C16H29N3O2/c1-12(20)19-10-6-14(7-11-19)18-15(21)1
7-13-4-8-16(2,3)9-5-13/h13-14H,4-11H2,1-3H3,(H2,17,18,21)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "UDPVDDGIONATCV-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 { 19, 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 "295.22597718"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C16H29N3O2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "295.42"
      },
      {
        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)N1CCC(CC1)NC(=O)NC2CCC(CC2)(C)C"
      },
      {
        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)N1CCC(CC1)NC(=O)NC2CCC(CC2)(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 "2021.10.14"
        },
        value fval { 614, 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 "295.22597718"
      }
    },
    count {
      heavy-atom 21,
      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
    }
  }
}