PC-Compounds ::= {
  {
    id {
      id cid 779998
    },
    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
      },
      element {
        s,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        12,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        18,
        18,
        19,
        19,
        20
      },
      aid2 {
        8,
        17,
        11,
        17,
        4,
        11,
        17,
        9,
        10,
        11,
        12,
        13,
        16,
        8,
        14,
        15,
        21,
        22,
        12,
        23,
        13,
        24,
        25,
        26,
        18,
        27,
        19,
        28,
        29,
        30,
        31,
        20,
        32,
        20,
        33,
        34
      },
      order {
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { 37634, 10, -4 },
              { 40421, 10, -4 },
              { 56602, 10, -4 },
              { 53511, 10, -4 },
              { 48511, 10, -4 },
              { 48511, 10, -4 },
              { 35823, 10, -4 },
              { 41701, 10, -4 },
              { 57172, 10, -4 },
              { 39851, 10, -4 },
              { 48511, 10, -4 },
              { 57172, 10, -4 },
              { 39851, 10, -4 },
              { 3989, 10, -3 },
              { 25878, 10, -4 },
              { 48511, 10, -4 },
              { 43511, 10, -4 },
              { 34013, 10, -4 },
              { 2, 10, 0 },
              { 24067, 10, -4 },
              { 46841, 10, -4 },
              { 46008, 10, -4 },
              { 62541, 10, -4 },
              { 34482, 10, -4 },
              { 62541, 10, -4 },
              { 34482, 10, -4 },
              { 46056, 10, -4 },
              { 23356, 10, -4 },
              { 42311, 10, -4 },
              { 48511, 10, -4 },
              { 54711, 10, -4 },
              { 36534, 10, -4 },
              { 13834, 10, -4 },
              { 20423, 10, -4 }
            },
            y {
              { 14514, 10, -4 },
              { -3087, 10, -4 },
              { -3087, 10, -4 },
              { 6424, 10, -4 },
              { -18965, 10, -4 },
              { -38965, 10, -4 },
              { 31739, 10, -4 },
              { 23649, 10, -4 },
              { -23965, 10, -4 },
              { -23965, 10, -4 },
              { -8965, 10, -4 },
              { -33965, 10, -4 },
              { -33965, 10, -4 },
              { 40875, 10, -4 },
              { 30694, 10, -4 },
              { -48965, 10, -4 },
              { 6424, 10, -4 },
              { 48965, 10, -4 },
              { 38784, 10, -4 },
              { 4792, 10, -3 },
              { 20182, 10, -4 },
              { 28109, 10, -4 },
              { -20865, 10, -4 },
              { -20865, 10, -4 },
              { -37065, 10, -4 },
              { -37065, 10, -4 },
              { 41523, 10, -4 },
              { 2503, 10, -3 },
              { -48965, 10, -4 },
              { -55165, 10, -4 },
              { -48965, 10, -4 },
              { 54629, 10, -4 },
              { 38136, 10, -4 },
              { 52936, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                2,
                2,
                3,
                3,
                4,
                5,
                5,
                6,
                6,
                7,
                7,
                9,
                10,
                14,
                15,
                18,
                19
              },
              aid2 {
                11,
                17,
                4,
                11,
                17,
                9,
                10,
                12,
                13,
                14,
                15,
                12,
                13,
                18,
                19,
                20,
                20
              }
            }
          }
        }
      }
    },
    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 { 288, 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 4
      },
      {
        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 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 "2021.10.14"
        },
        value binary '00000371C07B20004000000000000000000000000001600000003060
0000000000000001D000001E04080000000C0085DA00B20080000448AA02217210009200006C00
101A8821200CD80826B2A0B51988310064C80108A98798C8308E40000000000000008000000000
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 "2-benzylsulfanyl-5-(p-tolyl)-1,3,4-oxadiazole"
      },
      {
        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 "2-(4-methylphenyl)-5-(phenylmethylthio)-1,3,4-oxadiazole"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "2-benzylsulfanyl-5-(4-methylphenyl)-1,3,4-oxadiazole"
      },
      {
        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 "2-benzylsulfanyl-5-(4-methylphenyl)-1,3,4-oxadiazole"
      },
      {
        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 "2-(4-methylphenyl)-5-(phenylmethylsulfanyl)-1,3,4-oxadiazo
le"
      },
      {
        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 "2-(benzylthio)-5-(p-tolyl)-1,3,4-oxadiazole"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C16H14N2OS/c1-12-7-9-14(10-8-12)15-17-18-16(19-15
)20-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "FAQJOZMUTLORRH-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { 34, 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 "282.08268425"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C16H14N2OS"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "282.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1=CC=C(C=C1)C2=NN=C(O2)SCC3=CC=CC=C3"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1=CC=C(C=C1)C2=NN=C(O2)SCC3=CC=CC=C3"
      },
      {
        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 { 642, 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 "282.08268425"
      }
    },
    count {
      heavy-atom 20,
      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
    }
  }
}