PC-Compounds ::= {
  {
    id {
      id cid 53495035
    },
    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
      },
      element {
        s,
        f,
        f,
        f,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        14,
        14,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        21,
        21,
        22,
        22,
        23
      },
      aid2 {
        11,
        20,
        24,
        24,
        24,
        13,
        20,
        15,
        24,
        8,
        13,
        20,
        12,
        13,
        14,
        11,
        16,
        17,
        25,
        26,
        15,
        27,
        19,
        28,
        18,
        21,
        29,
        22,
        30,
        19,
        31,
        32,
        23,
        33,
        23,
        34,
        35
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        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
        },
        conformers {
          {
            x {
              { 58198, 10, -4 },
              { 3, 10, 0 },
              { 2, 10, 0 },
              { 4, 10, 0 },
              { 55411, 10, -4 },
              { 3, 10, 0 },
              { 3923, 10, -3 },
              { 4232, 10, -3 },
              { 4732, 10, -3 },
              { 60009, 10, -4 },
              { 54131, 10, -4 },
              { 3866, 10, -3 },
              { 4732, 10, -3 },
              { 55981, 10, -4 },
              { 3866, 10, -3 },
              { 69954, 10, -4 },
              { 55942, 10, -4 },
              { 4732, 10, -3 },
              { 55981, 10, -4 },
              { 5232, 10, -3 },
              { 75832, 10, -4 },
              { 61819, 10, -4 },
              { 71765, 10, -4 },
              { 3, 10, 0 },
              { 49824, 10, -4 },
              { 48991, 10, -4 },
              { 33291, 10, -4 },
              { 6135, 10, -3 },
              { 72476, 10, -4 },
              { 49775, 10, -4 },
              { 4732, 10, -3 },
              { 6135, 10, -3 },
              { 81998, 10, -4 },
              { 59298, 10, -4 },
              { 75409, 10, -4 }
            },
            y {
              { 19514, 10, -4 },
              { -53965, 10, -4 },
              { -43965, 10, -4 },
              { -43965, 10, -4 },
              { 1913, 10, -4 },
              { -33965, 10, -4 },
              { 1913, 10, -4 },
              { 11424, 10, -4 },
              { -13965, 10, -4 },
              { 36739, 10, -4 },
              { 28649, 10, -4 },
              { -18965, 10, -4 },
              { -3965, 10, -4 },
              { -18965, 10, -4 },
              { -28965, 10, -4 },
              { 35694, 10, -4 },
              { 45875, 10, -4 },
              { -33965, 10, -4 },
              { -28965, 10, -4 },
              { 11424, 10, -4 },
              { 43784, 10, -4 },
              { 53965, 10, -4 },
              { 5292, 10, -3 },
              { -43965, 10, -4 },
              { 33109, 10, -4 },
              { 25182, 10, -4 },
              { -15865, 10, -4 },
              { -15865, 10, -4 },
              { 3003, 10, -3 },
              { 46523, 10, -4 },
              { -40165, 10, -4 },
              { -32065, 10, -4 },
              { 43136, 10, -4 },
              { 59629, 10, -4 },
              { 57936, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                5,
                5,
                7,
                7,
                8,
                9,
                9,
                10,
                10,
                12,
                14,
                15,
                16,
                17,
                18,
                21,
                22
              },
              aid2 {
                13,
                20,
                8,
                13,
                20,
                12,
                14,
                16,
                17,
                15,
                19,
                18,
                21,
                22,
                19,
                23,
                23
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2011.09.13"
        },
        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 { 394, 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 8
      },
      {
        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 5
      },
      {
        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 '00000371C07B31804000000000000000000000000001600000003060
0000000000000001D000001F04080000000C0485DA10B00680000448AA02217210009208006C20
101A8821260CD80C26B2A4B51B88312064C81108A987FAC8308E00000100000000000000020000
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-benzylsulfanyl-5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxad
iazole"
      },
      {
        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-(phenylmethylthio)-5-[3-(trifluoromethoxy)phenyl]-1,3,4-
oxadiazole"
      },
      {
        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-benzylsulfanyl-5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxad
iazole"
      },
      {
        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-benzylsulfanyl-5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxad
iazole"
      },
      {
        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-(phenylmethylsulfanyl)-5-[3-(trifluoromethyloxy)phenyl]-
1,3,4-oxadiazole"
      },
      {
        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-(benzylthio)-5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadia
zole"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C16H11F3N2O2S/c17-16(18,19)23-13-8-4-7-12(9-13)14
-20-21-15(22-14)24-10-11-5-2-1-3-6-11/h1-9H,10H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "KPONWZIBJGRTRH-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.05.07"
        },
        value fval { 42, 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 "352.04933326"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C16H11F3N2O2S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "352.3"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1=CC=C(C=C1)CSC2=NN=C(O2)C3=CC(=CC=C3)OC(F)(F)F"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1=CC=C(C=C1)CSC2=NN=C(O2)C3=CC(=CC=C3)OC(F)(F)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 { 734, 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 "352.04933326"
      }
    },
    count {
      heavy-atom 24,
      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
    }
  }
}