PC-Compounds ::= {
  {
    id {
      id cid 662768
    },
    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
      },
      element {
        s,
        s,
        o,
        n,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        6,
        6,
        7,
        8,
        10,
        11,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        18
      },
      aid2 {
        9,
        10,
        12,
        18,
        11,
        17,
        5,
        8,
        9,
        10,
        7,
        8,
        9,
        11,
        12,
        13,
        14,
        15,
        19,
        16,
        20,
        17,
        21,
        18,
        22,
        23,
        24
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 51266, 10, -4 },
              { 29511, 10, -4 },
              { 82862, 10, -4 },
              { 60777, 10, -4 },
              { 51266, 10, -4 },
              { 76075, 10, -4 },
              { 70239, 10, -4 },
              { 70239, 10, -4 },
              { 60777, 10, -4 },
              { 45388, 10, -4 },
              { 73346, 10, -4 },
              { 35388, 10, -4 },
              { 67482, 10, -4 },
              { 29511, 10, -4 },
              { 73374, 10, -4 },
              { 2, 10, 0 },
              { 82879, 10, -4 },
              { 2, 10, 0 },
              { 61282, 10, -4 },
              { 31426, 10, -4 },
              { 71468, 10, -4 },
              { 14984, 10, -4 },
              { 87901, 10, -4 },
              { 14984, 10, -4 }
            },
            y {
              { -20912, 10, -4 },
              { -20912, 10, -4 },
              { 7805, 10, -4 },
              { -7821, 10, -4 },
              { -4731, 10, -4 },
              { -12821, 10, -4 },
              { -20869, 10, -4 },
              { -4774, 10, -4 },
              { -17821, 10, -4 },
              { -12821, 10, -4 },
              { 4731, 10, -4 },
              { -12821, 10, -4 },
              { 12832, 10, -4 },
              { -4731, 10, -4 },
              { 20912, 10, -4 },
              { -7821, 10, -4 },
              { 17805, 10, -4 },
              { -17821, 10, -4 },
              { 12842, 10, -4 },
              { 1165, 10, -4 },
              { 26811, 10, -4 },
              { -4177, 10, -4 },
              { 2144, 10, -3 },
              { -21466, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                2,
                2,
                3,
                3,
                4,
                4,
                4,
                5,
                6,
                6,
                7,
                11,
                12,
                13,
                14,
                15,
                16
              },
              aid2 {
                9,
                10,
                12,
                18,
                11,
                17,
                5,
                8,
                9,
                10,
                7,
                8,
                9,
                13,
                14,
                15,
                16,
                17,
                18
              }
            }
          }
        }
      }
    },
    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 { 321, 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 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 2
      },
      {
        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 '000003718073A000600000000000000000000000000162C489000000
0000000016000001FE00001E04080000000804A5D302B11586081448AE00AA72A40493D88B6628
B85D8839A60CD88E2EB2A4BD3B871928E4C81338A9869811020000000000000000000000000000
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 "3-(2-furyl)-6-(2-thienyl)-[1,2,4]triazolo[3,4-b][1,3,4]thi
adiazole"
      },
      {
        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 "3-(2-furanyl)-6-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4
]thiadiazole"
      },
      {
        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 "3-(furan-2-yl)-6-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,
4]thiadiazole"
      },
      {
        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 "3-(furan-2-yl)-6-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,
4]thiadiazole"
      },
      {
        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 "3-(furan-2-yl)-6-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,
4]thiadiazole"
      },
      {
        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 "3-(2-furyl)-6-(2-thienyl)-[1,2,4]triazolo[3,4-b][1,3,4]thi
adiazole"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C11H6N4OS2/c1-3-7(16-5-1)9-12-13-11-15(9)14-10(18
-11)8-4-2-6-17-8/h1-6H"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "VHCIKUFUDBLRGC-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 { 24, 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 "273.99830317"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C11H6N4OS2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "274.3"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1=COC(=C1)C2=NN=C3N2N=C(S3)C4=CC=CS4"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1=COC(=C1)C2=NN=C3N2N=C(S3)C4=CC=CS4"
      },
      {
        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 { 113, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "273.99830317"
      }
    },
    count {
      heavy-atom 18,
      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
    }
  }
}