PC-Compounds ::= {
  {
    id {
      id cid 2766326
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
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        11,
        12,
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        50,
        51,
        52,
        53,
        54,
        55
      },
      element {
        o,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
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        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,
        h
      }
    },
    bonds {
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        1,
        1,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
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        10,
        11,
        11,
        11,
        12,
        12,
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        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        23
      },
      aid2 {
        18,
        21,
        4,
        5,
        14,
        9,
        10,
        15,
        6,
        24,
        25,
        7,
        26,
        27,
        8,
        28,
        29,
        8,
        30,
        31,
        32,
        33,
        11,
        34,
        35,
        12,
        36,
        37,
        13,
        38,
        39,
        13,
        40,
        41,
        42,
        43,
        16,
        44,
        45,
        17,
        46,
        47,
        18,
        48,
        49,
        19,
        20,
        50,
        51,
        22,
        52,
        23,
        53,
        22,
        23,
        54,
        55
      },
      order {
        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,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single
      }
    },
    coords {
      {
        type {
          twod,
          computed,
          units-unknown
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
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          22,
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          27,
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          41,
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          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55
        },
        conformers {
          {
            x {
              { 45981, 10, -4 },
              { 2866, 10, -3 },
              { 54641, 10, -4 },
              { 2, 10, 0 },
              { 3732, 10, -3 },
              { 2, 10, 0 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 63301, 10, -4 },
              { 54641, 10, -4 },
              { 71962, 10, -4 },
              { 63301, 10, -4 },
              { 71962, 10, -4 },
              { 2866, 10, -3 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 54641, 10, -4 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 54641, 10, -4 },
              { 1788, 10, -3 },
              { 13894, 10, -4 },
              { 43426, 10, -4 },
              { 39441, 10, -4 },
              { 13894, 10, -4 },
              { 1788, 10, -3 },
              { 39441, 10, -4 },
              { 43426, 10, -4 },
              { 24675, 10, -4 },
              { 32646, 10, -4 },
              { 59316, 10, -4 },
              { 67287, 10, -4 },
              { 5252, 10, -3 },
              { 48535, 10, -4 },
              { 74082, 10, -4 },
              { 78067, 10, -4 },
              { 67287, 10, -4 },
              { 59316, 10, -4 },
              { 78067, 10, -4 },
              { 74082, 10, -4 },
              { 2654, 10, -3 },
              { 22554, 10, -4 },
              { 4386, 10, -3 },
              { 39875, 10, -4 },
              { 39441, 10, -4 },
              { 43426, 10, -4 },
              { 352, 10, -2 },
              { 31215, 10, -4 },
              { 31951, 10, -4 },
              { 6001, 10, -3 },
              { 31951, 10, -4 },
              { 6001, 10, -3 }
            },
            y {
              { -5, 10, -1 },
              { -35, 10, -1 },
              { 4, 10, 0 },
              { -4, 10, 0 },
              { -4, 10, 0 },
              { -5, 10, 0 },
              { -5, 10, 0 },
              { -55, 10, -1 },
              { 35, 10, -1 },
              { 5, 10, 0 },
              { 4, 10, 0 },
              { 55, 10, -1 },
              { 5, 10, 0 },
              { -25, 10, -1 },
              { 35, 10, -1 },
              { -2, 10, 0 },
              { 25, 10, -1 },
              { -1, 10, 0 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 5, 10, -1 },
              { 1, 10, 0 },
              { 1, 10, 0 },
              { -34174, 10, -4 },
              { -41077, 10, -4 },
              { -41077, 10, -4 },
              { -34174, 10, -4 },
              { -48923, 10, -4 },
              { -55826, 10, -4 },
              { -55826, 10, -4 },
              { -48923, 10, -4 },
              { -5975, 10, -3 },
              { -5975, 10, -3 },
              { 3025, 10, -3 },
              { 3025, 10, -3 },
              { 55826, 10, -4 },
              { 48923, 10, -4 },
              { 34174, 10, -4 },
              { 41077, 10, -4 },
              { 5975, 10, -3 },
              { 5975, 10, -3 },
              { 48923, 10, -4 },
              { 55826, 10, -4 },
              { -19174, 10, -4 },
              { -26077, 10, -4 },
              { 40826, 10, -4 },
              { 33923, 10, -4 },
              { -25826, 10, -4 },
              { -18923, 10, -4 },
              { -4174, 10, -4 },
              { -11077, 10, -4 },
              { 231, 10, -2 },
              { 231, 10, -2 },
              { 69, 10, -2 },
              { 69, 10, -2 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                17,
                17,
                19,
                20,
                21,
                21
              },
              aid2 {
                19,
                20,
                22,
                23,
                22,
                23
              }
            }
          }
        }
      }
    },
    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 { 303, 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 7
      },
      {
        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 '00000371F07B20000000000000000000000000000000000000003C58
80000000000000010000001E00000000000C04E198063006830004008002204200008208002020
000888000E0C880C262284B11B863828E6C01188A80790D0020E20000000000000004000000000
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-[3-[4-(1-piperidylmethyl)phenoxy]propyl]piperidine"
      },
      {
        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-[3-[4-(1-piperidinylmethyl)phenoxy]propyl]piperidine"
      },
      {
        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-[3-[4-(piperidin-1-ylmethyl)phenoxy]propyl]piperidine"
      },
      {
        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-[3-[4-(piperidin-1-ylmethyl)phenoxy]propyl]piperidine"
      },
      {
        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-[3-[4-(piperidin-1-ylmethyl)phenoxy]propyl]piperidine"
      },
      {
        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-[3-[4-(piperidinomethyl)phenoxy]propyl]piperidine"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C20H32N2O/c1-3-12-21(13-4-1)16-7-17-23-20-10-8-19
(9-11-20)18-22-14-5-2-6-15-22/h8-11H,1-7,12-18H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "PTKHFRNHJULJKT-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 { 38, 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 "316.251463648"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C20H32N2O"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "316.5"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1CCN(CC1)CCCOC2=CC=C(C=C2)CN3CCCCC3"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1CCN(CC1)CCCOC2=CC=C(C=C2)CN3CCCCC3"
      },
      {
        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 { 157, 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 "316.251463648"
      }
    },
    count {
      heavy-atom 23,
      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
    }
  }
}