PC-Compounds ::= {
  {
    id {
      id cid 60159929
    },
    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
      },
      element {
        f,
        f,
        o,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        20,
        21,
        21,
        22,
        22,
        23
      },
      aid2 {
        19,
        20,
        8,
        13,
        8,
        14,
        15,
        11,
        12,
        15,
        16,
        17,
        38,
        9,
        10,
        11,
        24,
        25,
        12,
        26,
        27,
        28,
        29,
        30,
        31,
        14,
        32,
        33,
        34,
        35,
        16,
        36,
        37,
        18,
        39,
        40,
        19,
        20,
        21,
        22,
        23,
        41,
        23,
        42,
        43
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        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,
        double,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 4, 10, 0 },
              { 4, 10, 0 },
              { 105878, 10, -4 },
              { 105878, 10, -4 },
              { 65, 10, -1 },
              { 8, 10, 0 },
              { 55, 10, -1 },
              { 1, 10, 1 },
              { 95, 10, -1 },
              { 95, 10, -1 },
              { 85, 10, -1 },
              { 85, 10, -1 },
              { 115388, 10, -4 },
              { 115388, 10, -4 },
              { 7, 10, 0 },
              { 65, 10, -1 },
              { 5, 10, 0 },
              { 4, 10, 0 },
              { 35, 10, -1 },
              { 35, 10, -1 },
              { 25, 10, -1 },
              { 25, 10, -1 },
              { 2, 10, 0 },
              { 100826, 10, -4 },
              { 93923, 10, -4 },
              { 93923, 10, -4 },
              { 100826, 10, -4 },
              { 86077, 10, -4 },
              { 79174, 10, -4 },
              { 79174, 10, -4 },
              { 86077, 10, -4 },
              { 116677, 10, -4 },
              { 121554, 10, -4 },
              { 121554, 10, -4 },
              { 116677, 10, -4 },
              { 70826, 10, -4 },
              { 63923, 10, -4 },
              { 519, 10, -2 },
              { 55826, 10, -4 },
              { 48923, 10, -4 },
              { 219, 10, -2 },
              { 219, 10, -2 },
              { 138, 10, -2 }
            },
            y {
              { -1299, 10, -3 },
              { 21651, 10, -4 },
              { -21081, 10, -4 },
              { -49, 10, -2 },
              { -21651, 10, -4 },
              { -1299, 10, -3 },
              { -433, 10, -3 },
              { -1299, 10, -3 },
              { -433, 10, -3 },
              { -21651, 10, -4 },
              { -433, 10, -3 },
              { -21651, 10, -4 },
              { -1799, 10, -3 },
              { -799, 10, -3 },
              { -1299, 10, -3 },
              { -433, 10, -3 },
              { 433, 10, -3 },
              { 433, 10, -3 },
              { -433, 10, -3 },
              { 1299, 10, -3 },
              { -433, 10, -3 },
              { 1299, 10, -3 },
              { 433, 10, -3 },
              { -221, 10, -3 },
              { 1776, 10, -4 },
              { -27756, 10, -4 },
              { -23771, 10, -4 },
              { 1776, 10, -4 },
              { -221, 10, -3 },
              { -23771, 10, -4 },
              { -27756, 10, -4 },
              { -24055, 10, -4 },
              { -17342, 10, -4 },
              { -8638, 10, -4 },
              { -1926, 10, -4 },
              { -221, 10, -3 },
              { 1776, 10, -4 },
              { -9699, 10, -4 },
              { 6451, 10, -4 },
              { 10436, 10, -4 },
              { -9699, 10, -4 },
              { 1836, 10, -3 },
              { 433, 10, -3 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                18,
                18,
                19,
                20,
                21,
                22
              },
              aid2 {
                19,
                20,
                21,
                22,
                23,
                23
              }
            }
          }
        }
      }
    },
    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 { 398, 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 6
      },
      {
        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 '00000371E07B31800000000000000000000000000001200000003C40
00000000000000010000001F00100000000C04E1980E300883C004008802215210008200002000
00088880880488196022809131B620086286008E88071080000E00000000000000000000000000
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-[(2,6-difluorophenyl)methylamino]-1-(1,4-dioxa-8-azaspir
o[4.5]decan-8-yl)ethanone"
      },
      {
        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-[(2,6-difluorophenyl)methylamino]-1-(1,4-dioxa-8-azaspir
o[4.5]decan-8-yl)ethanone"
      },
      {
        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-[(2,6-difluorophenyl)methylamino]-1-(1,4-dioxa-8-azaspir
o[4.5]decan-8-yl)ethanone"
      },
      {
        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-[(2,6-difluorophenyl)methylamino]-1-(1,4-dioxa-8-azaspir
o[4.5]decan-8-yl)ethanone"
      },
      {
        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-[[2,6-bis(fluoranyl)phenyl]methylamino]-1-(1,4-dioxa-8-a
zaspiro[4.5]decan-8-yl)ethanone"
      },
      {
        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-[(2,6-difluorobenzyl)amino]-1-(1,4-dioxa-8-azaspiro[4.5]
decan-8-yl)ethanone"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C16H20F2N2O3/c17-13-2-1-3-14(18)12(13)10-19-11-15
(21)20-6-4-16(5-7-20)22-8-9-23-16/h1-3,19H,4-11H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "ADTNFLMDPQOMNH-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 "326.14419883"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C16H20F2N2O3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "326.34"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1CN(CCC12OCCO2)C(=O)CNCC3=C(C=CC=C3F)F"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1CN(CCC12OCCO2)C(=O)CNCC3=C(C=CC=C3F)F"
      },
      {
        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 { 508, 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 "326.14419883"
      }
    },
    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
    }
  }
}