PC-Compounds ::= {
  {
    id {
      id cid 2958396
    },
    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,
        o,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        8,
        8,
        9,
        9,
        11,
        12,
        12,
        13,
        13,
        14,
        15,
        16,
        16,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23
      },
      aid2 {
        8,
        10,
        14,
        18,
        15,
        18,
        5,
        10,
        11,
        8,
        25,
        7,
        10,
        11,
        9,
        24,
        12,
        13,
        16,
        14,
        26,
        17,
        27,
        15,
        17,
        19,
        20,
        28,
        29,
        30,
        21,
        31,
        22,
        32,
        23,
        33,
        23,
        34,
        35
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 1,
        top 5,
        bottom 9,
        below 24,
        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,
          33,
          34,
          35
        },
        conformers {
          {
            x {
              { 68891, 10, -4 },
              { 105379, 10, -4 },
              { 105379, 10, -4 },
              { 54109, 10, -4 },
              { 60801, 10, -4 },
              { 52439, 10, -4 },
              { 43361, 10, -4 },
              { 69936, 10, -4 },
              { 78596, 10, -4 },
              { 59109, 10, -4 },
              { 44391, 10, -4 },
              { 87257, 10, -4 },
              { 78596, 10, -4 },
              { 95917, 10, -4 },
              { 95917, 10, -4 },
              { 36948, 10, -4 },
              { 87257, 10, -4 },
              { 111215, 10, -4 },
              { 3901, 10, -3 },
              { 27443, 10, -4 },
              { 31567, 10, -4 },
              { 2, 10, 0 },
              { 22062, 10, -4 },
              { 69612, 10, -4 },
              { 59512, 10, -4 },
              { 87257, 10, -4 },
              { 73227, 10, -4 },
              { 87257, 10, -4 },
              { 115824, 10, -4 },
              { 115824, 10, -4 },
              { 44904, 10, -4 },
              { 26164, 10, -4 },
              { 32846, 10, -4 },
              { 14107, 10, -4 },
              { 17448, 10, -4 }
            },
            y {
              { 10248, 10, -4 },
              { -165, 10, -3 },
              { -17745, 10, -4 },
              { 3667, 10, -4 },
              { -3765, 10, -4 },
              { 19697, 10, -4 },
              { 15646, 10, -4 },
              { 303, 10, -4 },
              { -4697, 10, -4 },
              { 12327, 10, -4 },
              { 5759, 10, -4 },
              { 303, 10, -4 },
              { -14697, 10, -4 },
              { -4697, 10, -4 },
              { -14697, 10, -4 },
              { -92, 10, -3 },
              { -19697, 10, -4 },
              { -9697, 10, -4 },
              { -10705, 10, -4 },
              { 2187, 10, -4 },
              { -17383, 10, -4 },
              { -4491, 10, -4 },
              { -14276, 10, -4 },
              { -5889, 10, -4 },
              { -9829, 10, -4 },
              { 6503, 10, -4 },
              { -17797, 10, -4 },
              { -25897, 10, -4 },
              { -13844, 10, -4 },
              { -555, 10, -3 },
              { -12631, 10, -4 },
              { 8254, 10, -4 },
              { -2345, 10, -3 },
              { -2565, 10, -4 },
              { -18417, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                4,
                4,
                6,
                6,
                7,
                8,
                9,
                9,
                12,
                13,
                14,
                15,
                16,
                16,
                19,
                20,
                21,
                22
              },
              aid2 {
                10,
                11,
                7,
                10,
                11,
                9,
                12,
                13,
                14,
                17,
                15,
                17,
                19,
                20,
                21,
                22,
                23,
                23
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.05.07"
        },
        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 { 436, 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 6
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value ival 1
      },
      {
        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 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 "2021.05.07"
        },
        value binary '00000371C07BB000400000000000000000000000000162C480003060
0000000016004801D000001E04180000000C04C5DB07B11E866A1408A2022262240092D80B6020
B01DA8A0268C989D2EA2A4B91BA4302A64C8130EA807B0D0100E20000100000040004000020000
008000000000000000'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 "6-(1,3-benzodioxol-5-yl)-3-phenyl-5,6-dihydro-[1,2,4]triaz
olo[3,4-b][1,3,4]thiadiazole"
      },
      {
        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 "6-(1,3-benzodioxol-5-yl)-3-phenyl-5,6-dihydro-[1,2,4]triaz
olo[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 "2021.05.07"
        },
        value sval "6-(1,3-benzodioxol-5-yl)-3-phenyl-5,6-dihydro-[1,2,4]triaz
olo[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 "2021.05.07"
        },
        value sval "6-(1,3-benzodioxol-5-yl)-3-phenyl-5,6-dihydro-[1,2,4]triaz
olo[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 "2021.05.07"
        },
        value sval "6-(1,3-benzodioxol-5-yl)-3-phenyl-5,6-dihydro-[1,2,4]triaz
olo[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 "2021.05.07"
        },
        value sval "6-(1,3-benzodioxol-5-yl)-3-phenyl-5,6-dihydro-[1,2,4]triaz
olo[3,4-b][1,3,4]thiadiazole"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C16H12N4O2S/c1-2-4-10(5-3-1)14-17-18-16-20(14)19-
15(23-16)11-6-7-12-13(8-11)22-9-21-12/h1-8,15,19H,9H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "XODSUAQJGIRARS-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 { 36, 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 "324.06809681"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C16H12N4O2S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "324.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1OC2=C(O1)C=C(C=C2)C3NN4C(=NN=C4S3)C5=CC=CC=C5"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1OC2=C(O1)C=C(C=C2)C3NN4C(=NN=C4S3)C5=CC=CC=C5"
      },
      {
        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 { 865, 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 "324.06809681"
      }
    },
    count {
      heavy-atom 23,
      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
    }
  }
}