PC-Compounds ::= {
  {
    id {
      id cid 22727996
    },
    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 {
        s,
        s,
        f,
        f,
        f,
        f,
        o,
        o,
        o,
        n,
        c,
        c,
        c,
        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
      },
      charge {
        {
          aid 8,
          value -1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        5,
        6,
        7,
        7,
        8,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        17,
        18,
        19,
        19,
        20,
        21,
        21,
        21,
        22,
        23,
        23,
        23,
        24,
        25,
        26,
        26,
        27,
        28,
        28,
        28,
        30,
        30,
        30
      },
      aid2 {
        11,
        14,
        12,
        16,
        18,
        29,
        29,
        29,
        22,
        30,
        31,
        31,
        13,
        14,
        12,
        13,
        32,
        33,
        23,
        15,
        18,
        19,
        20,
        26,
        20,
        22,
        28,
        24,
        25,
        34,
        35,
        24,
        25,
        29,
        27,
        36,
        37,
        38,
        39,
        40,
        27,
        41,
        42,
        43,
        44,
        45,
        31,
        46,
        47
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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 {
              { 68, 10, -1 },
              { 55267, 10, -4 },
              { 5877, 10, -3 },
              { 7609, 10, -3 },
              { 8609, 10, -3 },
              { 6609, 10, -3 },
              { 31756, 10, -4 },
              { 34013, 10, -4 },
              { 2, 10, 0 },
              { 8418, 10, -3 },
              { 7109, 10, -3 },
              { 65212, 10, -4 },
              { 8109, 10, -3 },
              { 7609, 10, -3 },
              { 7609, 10, -3 },
              { 49389, 10, -4 },
              { 33566, 10, -4 },
              { 6743, 10, -3 },
              { 8475, 10, -3 },
              { 39444, 10, -4 },
              { 7609, 10, -3 },
              { 37634, 10, -4 },
              { 86968, 10, -4 },
              { 6743, 10, -3 },
              { 8475, 10, -3 },
              { 53457, 10, -4 },
              { 47579, 10, -4 },
              { 23621, 10, -4 },
              { 7609, 10, -3 },
              { 35823, 10, -4 },
              { 29945, 10, -4 },
              { 70785, 10, -4 },
              { 63503, 10, -4 },
              { 9012, 10, -3 },
              { 36922, 10, -4 },
              { 91984, 10, -4 },
              { 90612, 10, -4 },
              { 81952, 10, -4 },
              { 62061, 10, -4 },
              { 9012, 10, -3 },
              { 59623, 10, -4 },
              { 501, 10, -2 },
              { 22973, 10, -4 },
              { 17455, 10, -4 },
              { 24269, 10, -4 },
              { 40963, 10, -4 },
              { 4013, 10, -3 }
            },
            y {
              { -97, 10, -2 },
              { 6856, 10, -4 },
              { -25578, 10, -4 },
              { -65578, 10, -4 },
              { -55578, 10, -4 },
              { -55578, 10, -4 },
              { 39216, 10, -4 },
              { 65578, 10, -4 },
              { 55397, 10, -4 },
              { -97, 10, -2 },
              { -189, 10, -4 },
              { 7901, 10, -4 },
              { -189, 10, -4 },
              { -15578, 10, -4 },
              { -25578, 10, -4 },
              { 14946, 10, -4 },
              { 21991, 10, -4 },
              { -30578, 10, -4 },
              { -30578, 10, -4 },
              { 13901, 10, -4 },
              { -45578, 10, -4 },
              { 31126, 10, -4 },
              { 7901, 10, -4 },
              { -40578, 10, -4 },
              { -40578, 10, -4 },
              { 24081, 10, -4 },
              { 32172, 10, -4 },
              { 20946, 10, -4 },
              { -55578, 10, -4 },
              { 48352, 10, -4 },
              { 56442, 10, -4 },
              { 10619, 10, -4 },
              { 13861, 10, -4 },
              { -27478, 10, -4 },
              { 8237, 10, -4 },
              { 4257, 10, -4 },
              { 12917, 10, -4 },
              { 11545, 10, -4 },
              { -43678, 10, -4 },
              { -43678, 10, -4 },
              { 2473, 10, -3 },
              { 37836, 10, -4 },
              { 27112, 10, -4 },
              { 20298, 10, -4 },
              { 1478, 10, -3 },
              { 44885, 10, -4 },
              { 52812, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                10,
                10,
                11,
                15,
                15,
                16,
                16,
                17,
                17,
                18,
                19,
                21,
                21,
                22,
                26
              },
              aid2 {
                11,
                14,
                13,
                14,
                13,
                18,
                19,
                20,
                26,
                20,
                22,
                24,
                25,
                24,
                25,
                27,
                27
              }
            }
          }
        }
      }
    },
    charge -1,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2010.01.29"
        },
        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 { 606, 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 10
      },
      {
        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 0
      },
      {
        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 6
      },
      {
        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 '00000371E07A31C06000000000000000000000000001600000003060
0000000000000001D000001F04000000000C0CA5DE1AB28F92081408AC0324F24C0282F8A06128
3808983C764C980D26A2E4B11F863828E4C011EAA80790C0200E40800080000800008100010000
100000000000000000'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-[4-[[2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-thi
azol-5-yl]methylsulfanyl]-2-methyl-phenoxy]acetate"
      },
      {
        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-[4-[[2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-5-t
hiazolyl]methylthio]-2-methylphenoxy]acetate"
      },
      {
        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-[4-[[2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3
-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetate"
      },
      {
        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-[4-[[2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3
-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetate"
      },
      {
        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-[4-[[2-[2-fluoranyl-4-(trifluoromethyl)phenyl]-4-methyl-
1,3-thiazol-5-yl]methylsulfanyl]-2-methyl-phenoxy]ethanoate"
      },
      {
        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-[4-[[2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-thi
azol-5-yl]methylthio]-2-methyl-phenoxy]acetate"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C21H17F4NO3S2/c1-11-7-14(4-6-17(11)29-9-19(27)28)
30-10-18-12(2)26-20(31-18)15-5-3-13(8-16(15)22)21(23,24)25/h3-8H,9-10H2,1-2H3,
(H,27,28)/p-1"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "KJRNIGKGSVRORK-UHFFFAOYSA-M"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.05.07"
        },
        value fval { 66, 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 "470.05077337"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C21H16F4NO3S2-"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "470.5"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=C(C=CC(=C1)SCC2=C(N=C(S2)C3=C(C=C(C=C3)C(F)(F)F)F)C)OC
C(=O)[O-]"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=C(C=CC(=C1)SCC2=C(N=C(S2)C3=C(C=C(C=C3)C(F)(F)F)F)C)OC
C(=O)[O-]"
      },
      {
        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 { 116, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "470.05077337"
      }
    },
    count {
      heavy-atom 31,
      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
    }
  }
}