PC-Compounds ::= {
  {
    id {
      id cid 60182306
    },
    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
      },
      element {
        cl,
        s,
        o,
        n,
        n,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        6,
        7,
        7,
        8,
        9,
        9,
        10,
        10,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        17,
        17,
        18,
        18,
        20,
        20,
        21,
        21,
        22,
        23,
        23,
        24,
        24
      },
      aid2 {
        25,
        12,
        19,
        16,
        19,
        5,
        9,
        11,
        6,
        10,
        8,
        16,
        19,
        13,
        14,
        11,
        12,
        26,
        27,
        28,
        17,
        29,
        18,
        30,
        16,
        20,
        21,
        22,
        31,
        22,
        32,
        23,
        33,
        24,
        34,
        35,
        25,
        36,
        25,
        37
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 2866, 10, -3 },
              { 39538, 10, -4 },
              { 3675, 10, -3 },
              { 46349, 10, -4 },
              { 54439, 10, -4 },
              { 51349, 10, -4 },
              { 2057, 10, -3 },
              { 2366, 10, -3 },
              { 46349, 10, -4 },
              { 41349, 10, -4 },
              { 38258, 10, -4 },
              { 35471, 10, -4 },
              { 37688, 10, -4 },
              { 55009, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 37688, 10, -4 },
              { 55009, 10, -4 },
              { 3366, 10, -3 },
              { 2, 10, 0 },
              { 3732, 10, -3 },
              { 46349, 10, -4 },
              { 2, 10, 0 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 32362, 10, -4 },
              { 31164, 10, -4 },
              { 30331, 10, -4 },
              { 32319, 10, -4 },
              { 60378, 10, -4 },
              { 32319, 10, -4 },
              { 60378, 10, -4 },
              { 14631, 10, -4 },
              { 4269, 10, -3 },
              { 46349, 10, -4 },
              { 14631, 10, -4 },
              { 4269, 10, -3 }
            },
            y {
              { -63046, 10, -4 },
              { 432, 10, -4 },
              { -17168, 10, -4 },
              { 33046, 10, -4 },
              { 27168, 10, -4 },
              { 17658, 10, -4 },
              { -17168, 10, -4 },
              { -7658, 10, -4 },
              { 43046, 10, -4 },
              { 17658, 10, -4 },
              { 27168, 10, -4 },
              { 9568, 10, -4 },
              { 48046, 10, -4 },
              { 48046, 10, -4 },
              { -33046, 10, -4 },
              { -23046, 10, -4 },
              { 58046, 10, -4 },
              { 58046, 10, -4 },
              { -7658, 10, -4 },
              { -38046, 10, -4 },
              { -38046, 10, -4 },
              { 63046, 10, -4 },
              { -48046, 10, -4 },
              { -48046, 10, -4 },
              { -53046, 10, -4 },
              { 29084, 10, -4 },
              { 14028, 10, -4 },
              { 6101, 10, -4 },
              { 44946, 10, -4 },
              { 44946, 10, -4 },
              { 61146, 10, -4 },
              { 61146, 10, -4 },
              { -34946, 10, -4 },
              { -34946, 10, -4 },
              { 69246, 10, -4 },
              { -51146, 10, -4 },
              { -51146, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                3,
                3,
                4,
                4,
                5,
                6,
                7,
                7,
                8,
                9,
                9,
                10,
                13,
                14,
                15,
                15,
                17,
                18,
                20,
                21,
                23,
                24
              },
              aid2 {
                16,
                19,
                5,
                11,
                6,
                10,
                8,
                16,
                19,
                13,
                14,
                11,
                17,
                18,
                20,
                21,
                22,
                22,
                23,
                24,
                25,
                25
              }
            }
          }
        }
      }
    },
    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 { 42, 10, 1 }
      },
      {
        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 6
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        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 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 "2021.10.14"
        },
        value binary '00000371C07BA000440000000000000000000000000162C000003060
0000000000000001F400001E06080000000C0AC5DE24BCC092080448AA03357754009204247D97
101A9821387ED80866F2E1B7999C310864C801C8E98798C8208E04000000000000000800000000
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-(4-chlorophenyl)-5-[(1-phenyltriazol-4-yl)methylsulfanyl
]-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-chlorophenyl)-5-[(1-phenyl-4-triazolyl)methylthio]-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-(4-chlorophenyl)-5-[(1-phenyltriazol-4-yl)methylsulfanyl
]-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-(4-chlorophenyl)-5-[(1-phenyltriazol-4-yl)methylsulfanyl
]-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-chlorophenyl)-5-[(1-phenyl-1,2,3-triazol-4-yl)methyls
ulfanyl]-1,3,4-oxadiazole"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "2-(4-chlorophenyl)-5-[(1-phenyltriazol-4-yl)methylthio]-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/C17H12ClN5OS/c18-13-8-6-12(7-9-13)16-20-21-17(24-
16)25-11-14-10-23(22-19-14)15-4-2-1-3-5-15/h1-10H,11H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "GMRWWIAYZWSOAZ-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { 38, 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 "369.0451089"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C17H12ClN5OS"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "369.8"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1=CC=C(C=C1)N2C=C(N=N2)CSC3=NN=C(O3)C4=CC=C(C=C4)Cl"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1=CC=C(C=C1)N2C=C(N=N2)CSC3=NN=C(O3)C4=CC=C(C=C4)Cl"
      },
      {
        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 { 949, 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 "369.0451089"
      }
    },
    count {
      heavy-atom 25,
      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
    }
  }
}