PC-Compounds ::= {
  {
    id {
      id cid 60158934
    },
    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
      },
      element {
        o,
        o,
        n,
        c,
        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,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21
      },
      aid2 {
        11,
        18,
        46,
        11,
        12,
        14,
        5,
        6,
        7,
        11,
        9,
        22,
        23,
        10,
        24,
        25,
        12,
        26,
        27,
        9,
        10,
        13,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        16,
        17,
        15,
        35,
        36,
        18,
        37,
        38,
        19,
        39,
        20,
        40,
        41,
        42,
        21,
        43,
        21,
        44,
        45
      },
      order {
        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,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 72788, 10, -4 },
              { 11984, 10, -3 },
              { 85388, 10, -4 },
              { 7, 10, 0 },
              { 65, 10, -1 },
              { 65, 10, -1 },
              { 75878, 10, -4 },
              { 5, 10, 0 },
              { 55, 10, -1 },
              { 55, 10, -1 },
              { 75878, 10, -4 },
              { 85388, 10, -4 },
              { 4, 10, 0 },
              { 93479, 10, -4 },
              { 102614, 10, -4 },
              { 35, 10, -1 },
              { 35, 10, -1 },
              { 110704, 10, -4 },
              { 25, 10, -1 },
              { 25, 10, -1 },
              { 2, 10, 0 },
              { 70826, 10, -4 },
              { 63923, 10, -4 },
              { 63923, 10, -4 },
              { 70826, 10, -4 },
              { 784, 10, -2 },
              { 70508, 10, -4 },
              { 469, 10, -2 },
              { 56077, 10, -4 },
              { 49174, 10, -4 },
              { 49174, 10, -4 },
              { 56077, 10, -4 },
              { 91554, 10, -4 },
              { 86678, 10, -4 },
              { 89019, 10, -4 },
              { 96946, 10, -4 },
              { 107074, 10, -4 },
              { 99147, 10, -4 },
              { 381, 10, -2 },
              { 381, 10, -2 },
              { 106244, 10, -4 },
              { 114171, 10, -4 },
              { 219, 10, -2 },
              { 219, 10, -2 },
              { 138, 10, -2 },
              { 124856, 10, -4 }
            },
            y {
              { -1313, 10, -3 },
              { -4151, 10, -4 },
              { -53, 10, -3 },
              { 447, 10, -3 },
              { 1313, 10, -3 },
              { -419, 10, -3 },
              { 1256, 10, -3 },
              { 447, 10, -3 },
              { 1313, 10, -3 },
              { -419, 10, -3 },
              { -362, 10, -3 },
              { 947, 10, -3 },
              { 447, 10, -3 },
              { -6408, 10, -4 },
              { -234, 10, -3 },
              { -419, 10, -3 },
              { 1313, 10, -3 },
              { -8218, 10, -4 },
              { -419, 10, -3 },
              { 1313, 10, -3 },
              { 447, 10, -3 },
              { 15251, 10, -4 },
              { 19236, 10, -4 },
              { -10296, 10, -4 },
              { -6311, 10, -4 },
              { 18224, 10, -4 },
              { 1566, 10, -3 },
              { -899, 10, -4 },
              { 19236, 10, -4 },
              { 15251, 10, -4 },
              { -6311, 10, -4 },
              { -10296, 10, -4 },
              { 8822, 10, -4 },
              { 15535, 10, -4 },
              { -10714, 10, -4 },
              { -11548, 10, -4 },
              { 1967, 10, -4 },
              { 28, 10, -2 },
              { -9559, 10, -4 },
              { 185, 10, -2 },
              { -12525, 10, -4 },
              { -13358, 10, -4 },
              { -9559, 10, -4 },
              { 185, 10, -2 },
              { 447, 10, -3 },
              { -7795, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                13,
                13,
                16,
                17,
                19,
                20
              },
              aid2 {
                16,
                17,
                19,
                20,
                21,
                21
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.05.07"
        },
        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 { 354, 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 1
      },
      {
        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 4
      },
      {
        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 '00000371E07A30000000000000000000000000000001600000003060
00000000000000010000001E00000800000F00E198063000830002008802215210000200002000
000888010800880830328091108460002286008888071C88C08F80000000000000008000000000
000000000000000000'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 "2-(3-hydroxypropyl)-8-phenyl-2-azaspiro[4.5]decan-1-one"
      },
      {
        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 "2-(3-hydroxypropyl)-8-phenyl-2-azaspiro[4.5]decan-1-one"
      },
      {
        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 "2-(3-hydroxypropyl)-8-phenyl-2-azaspiro[4.5]decan-1-one"
      },
      {
        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 "2-(3-hydroxypropyl)-8-phenyl-2-azaspiro[4.5]decan-1-one"
      },
      {
        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 "2-(3-oxidanylpropyl)-8-phenyl-2-azaspiro[4.5]decan-1-one"
      },
      {
        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 "2-(3-hydroxypropyl)-8-phenyl-2-azaspiro[4.5]decan-1-one"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C18H25NO2/c20-14-4-12-19-13-11-18(17(19)21)9-7-16
(8-10-18)15-5-2-1-3-6-15/h1-3,5-6,16,20H,4,7-14H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "PJPLRIFKYNQHFQ-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 { 26, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "287.188529040"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C18H25NO2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "287.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1CC2(CCC1C3=CC=CC=C3)CCN(C2=O)CCCO"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1CC2(CCC1C3=CC=CC=C3)CCN(C2=O)CCCO"
      },
      {
        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 { 405, 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 "287.188529040"
      }
    },
    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
    }
  }
}