PC-Compounds ::= {
  {
    id {
      id cid 60182299
    },
    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
      },
      element {
        s,
        o,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        2,
        2,
        4,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        18,
        19,
        19,
        20
      },
      aid2 {
        3,
        6,
        8,
        8,
        12,
        5,
        8,
        12,
        7,
        21,
        22,
        9,
        10,
        13,
        23,
        14,
        24,
        12,
        15,
        16,
        17,
        25,
        17,
        26,
        18,
        27,
        19,
        28,
        29,
        20,
        30,
        20,
        31,
        32
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 1,
        above 3,
        top 6,
        bottom 8,
        below -1,
        parity any,
        type tetrahedral
      }
    },
    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
        },
        conformers {
          {
            x {
              { 39538, 10, -4 },
              { 3675, 10, -3 },
              { 49483, 10, -4 },
              { 2366, 10, -3 },
              { 2057, 10, -3 },
              { 35471, 10, -4 },
              { 41349, 10, -4 },
              { 3366, 10, -3 },
              { 51294, 10, -4 },
              { 37281, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 57172, 10, -4 },
              { 43159, 10, -4 },
              { 2, 10, 0 },
              { 3732, 10, -3 },
              { 53104, 10, -4 },
              { 2, 10, 0 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 31164, 10, -4 },
              { 30331, 10, -4 },
              { 53816, 10, -4 },
              { 31115, 10, -4 },
              { 63338, 10, -4 },
              { 40637, 10, -4 },
              { 14631, 10, -4 },
              { 4269, 10, -3 },
              { 56749, 10, -4 },
              { 14631, 10, -4 },
              { 4269, 10, -3 },
              { 2866, 10, -3 }
            },
            y {
              { 9514, 10, -4 },
              { -8087, 10, -4 },
              { 8468, 10, -4 },
              { 1424, 10, -4 },
              { -8087, 10, -4 },
              { 18649, 10, -4 },
              { 26739, 10, -4 },
              { 1424, 10, -4 },
              { 25694, 10, -4 },
              { 35875, 10, -4 },
              { -23965, 10, -4 },
              { -13965, 10, -4 },
              { 33784, 10, -4 },
              { 43965, 10, -4 },
              { -28965, 10, -4 },
              { -28965, 10, -4 },
              { 4292, 10, -3 },
              { -38965, 10, -4 },
              { -38965, 10, -4 },
              { -43965, 10, -4 },
              { 23109, 10, -4 },
              { 15182, 10, -4 },
              { 2003, 10, -3 },
              { 36523, 10, -4 },
              { 33136, 10, -4 },
              { 49629, 10, -4 },
              { -25865, 10, -4 },
              { -25865, 10, -4 },
              { 47936, 10, -4 },
              { -42065, 10, -4 },
              { -42065, 10, -4 },
              { -50165, 10, -4 }
            },
            style {
              annotation {
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                2,
                2,
                4,
                4,
                5,
                7,
                7,
                9,
                10,
                11,
                11,
                13,
                14,
                15,
                16,
                18,
                19
              },
              aid2 {
                6,
                8,
                12,
                5,
                8,
                12,
                9,
                10,
                13,
                14,
                15,
                16,
                17,
                17,
                18,
                19,
                20,
                20
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2019.01.04"
        },
        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 { 328, 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 5
      },
      {
        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 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 '00000371C07330004000000000000000000000000001600000003060
0000000000000001D000001E04080000000C0085DA00B0008000044AAA0221721040DA00006C00
101A8821200CD80826B2A0B51988310064C80108A98798C8208E00000000000000000000000000
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-benzylsulfinyl-5-phenyl-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 "2021.05.07"
        },
        value sval "2-phenyl-5-(phenylmethyl)sulfinyl-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-benzylsulfinyl-5-phenyl-1,3,4-oxadiazole"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "2-benzylsulfinyl-5-phenyl-1,3,4-oxadiazole"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "2-phenyl-5-(phenylmethyl)sulfinyl-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-benzylsulfinyl-5-phenyl-1,3,4-oxadiazole"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C15H12N2O2S/c18-20(11-12-7-3-1-4-8-12)15-17-16-14
(19-15)13-9-5-2-6-10-13/h1-10H,11H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "OXHLDLLFODCHKL-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 { 25, 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 "284.06194880"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C15H12N2O2S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "284.3"
      },
      {
        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)CS(=O)C2=NN=C(O2)C3=CC=CC=C3"
      },
      {
        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)CS(=O)C2=NN=C(O2)C3=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 "2021.05.07"
        },
        value fval { 752, 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 "284.06194880"
      }
    },
    count {
      heavy-atom 20,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}