PC-Compounds ::= {
  {
    id {
      id cid 25073288
    },
    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
      },
      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,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        19,
        20,
        20,
        20
      },
      aid2 {
        18,
        19,
        16,
        17,
        19,
        6,
        18,
        43,
        7,
        18,
        44,
        8,
        9,
        21,
        10,
        11,
        22,
        12,
        23,
        24,
        13,
        25,
        26,
        16,
        27,
        28,
        17,
        29,
        30,
        14,
        31,
        32,
        15,
        33,
        34,
        15,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        20,
        45,
        46,
        47
      },
      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
      }
    },
    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
        },
        conformers {
          {
            x {
              { 51906, 10, -4 },
              { 81906, 10, -4 },
              { 81906, 10, -4 },
              { 51906, 10, -4 },
              { 66906, 10, -4 },
              { 41906, 10, -4 },
              { 71906, 10, -4 },
              { 37568, 10, -4 },
              { 37568, 10, -4 },
              { 81906, 10, -4 },
              { 66906, 10, -4 },
              { 27818, 10, -4 },
              { 27818, 10, -4 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 86906, 10, -4 },
              { 71906, 10, -4 },
              { 56906, 10, -4 },
              { 86906, 10, -4 },
              { 96906, 10, -4 },
              { 45205, 10, -4 },
              { 75006, 10, -4 },
              { 37568, 10, -4 },
              { 43612, 10, -4 },
              { 43612, 10, -4 },
              { 37568, 10, -4 },
              { 87733, 10, -4 },
              { 8083, 10, -3 },
              { 62157, 10, -4 },
              { 62157, 10, -4 },
              { 22971, 10, -4 },
              { 30508, 10, -4 },
              { 30508, 10, -4 },
              { 22971, 10, -4 },
              { 13955, 10, -4 },
              { 1731, 10, -3 },
              { 1731, 10, -3 },
              { 13955, 10, -4 },
              { 91656, 10, -4 },
              { 91656, 10, -4 },
              { 6608, 10, -3 },
              { 72983, 10, -4 },
              { 55006, 10, -4 },
              { 70006, 10, -4 },
              { 96906, 10, -4 },
              { 103106, 10, -4 },
              { 96906, 10, -4 }
            },
            y {
              { 3043, 10, -4 },
              { -31598, 10, -4 },
              { -14278, 10, -4 },
              { 20363, 10, -4 },
              { 11703, 10, -4 },
              { 20363, 10, -4 },
              { 3043, 10, -4 },
              { 11354, 10, -4 },
              { 29373, 10, -4 },
              { 3043, 10, -4 },
              { -5617, 10, -4 },
              { 9128, 10, -4 },
              { 31598, 10, -4 },
              { 15363, 10, -4 },
              { 25363, 10, -4 },
              { -5617, 10, -4 },
              { -14278, 10, -4 },
              { 11703, 10, -4 },
              { -22938, 10, -4 },
              { -22938, 10, -4 },
              { 25613, 10, -4 },
              { 8412, 10, -4 },
              { 5154, 10, -4 },
              { 9974, 10, -4 },
              { 30753, 10, -4 },
              { 35573, 10, -4 },
              { 5163, 10, -4 },
              { 9149, 10, -4 },
              { -1632, 10, -4 },
              { -9603, 10, -4 },
              { 5263, 10, -4 },
              { 3542, 10, -4 },
              { 37184, 10, -4 },
              { 35464, 10, -4 },
              { 16743, 10, -4 },
              { 9777, 10, -4 },
              { 30949, 10, -4 },
              { 23984, 10, -4 },
              { -9603, 10, -4 },
              { -1632, 10, -4 },
              { -16398, 10, -4 },
              { -20384, 10, -4 },
              { 25733, 10, -4 },
              { 17072, 10, -4 },
              { -29138, 10, -4 },
              { -22938, 10, -4 },
              { -16738, 10, -4 }
            }
          }
        }
      }
    },
    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 { 33, 10, 1 }
      },
      {
        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 '00000371E07330000000000000000000000000000000000000002C00
00000600000000000000001E00100000000828C18004030003C000000800011010000000000000
0000008008000080000200C0000400000816028000011080000000000000000000000000000000
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-cycloheptyl-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-cycloheptylurea"
      },
      {
        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-cycloheptylurea"
      },
      {
        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-cycloheptylurea"
      },
      {
        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-cycloheptyl-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-cycloheptyl-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/C15H27N3O2/c1-12(19)18-10-8-14(9-11-18)17-15(20)1
6-13-6-4-2-3-5-7-13/h13-14H,2-11H2,1H3,(H2,16,17,20)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "LTDFSPICBQXVRT-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 { 18, 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 "281.21032711"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C15H27N3O2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "281.39"
      },
      {
        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)NC2CCCCCC2"
      },
      {
        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)NC2CCCCCC2"
      },
      {
        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 "281.21032711"
      }
    },
    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
    }
  }
}