PC-Compounds ::= {
  {
    id {
      id cid 44202199
    },
    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,
        38,
        39,
        40,
        41,
        42,
        43,
        44
      },
      element {
        s,
        o,
        o,
        o,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        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,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        9,
        9,
        10,
        11,
        11,
        12,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        21,
        21,
        23,
        23,
        25,
        26,
        27,
        27,
        27,
        28,
        28,
        28
      },
      aid2 {
        8,
        10,
        11,
        16,
        13,
        16,
        22,
        28,
        23,
        26,
        27,
        25,
        26,
        8,
        9,
        12,
        14,
        10,
        19,
        15,
        12,
        13,
        29,
        14,
        30,
        17,
        18,
        31,
        32,
        20,
        33,
        21,
        34,
        24,
        22,
        35,
        22,
        36,
        24,
        25,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        triple,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        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,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44
        },
        conformers {
          {
            x {
              { 62081, 10, -4 },
              { 25836, 10, -4 },
              { 25836, 10, -4 },
              { 107917, 10, -4 },
              { 65537, 10, -4 },
              { 80934, 10, -4 },
              { 52619, 10, -4 },
              { 52619, 10, -4 },
              { 62081, 10, -4 },
              { 67917, 10, -4 },
              { 35298, 10, -4 },
              { 43958, 10, -4 },
              { 35298, 10, -4 },
              { 43958, 10, -4 },
              { 77917, 10, -4 },
              { 2, 10, 0 },
              { 82917, 10, -4 },
              { 82917, 10, -4 },
              { 65188, 10, -4 },
              { 92917, 10, -4 },
              { 92917, 10, -4 },
              { 97917, 10, -4 },
              { 71401, 10, -4 },
              { 68294, 10, -4 },
              { 80917, 10, -4 },
              { 71429, 10, -4 },
              { 55537, 10, -4 },
              { 112917, 10, -4 },
              { 43958, 10, -4 },
              { 43958, 10, -4 },
              { 15391, 10, -4 },
              { 15391, 10, -4 },
              { 79817, 10, -4 },
              { 79817, 10, -4 },
              { 96017, 10, -4 },
              { 96017, 10, -4 },
              { 85926, 10, -4 },
              { 69523, 10, -4 },
              { 55548, 10, -4 },
              { 49337, 10, -4 },
              { 55526, 10, -4 },
              { 107548, 10, -4 },
              { 116017, 10, -4 },
              { 118286, 10, -4 }
            },
            y {
              { -29419, 10, -4 },
              { -13324, 10, -4 },
              { -29419, 10, -4 },
              { -21372, 10, -4 },
              { 23292, 10, -4 },
              { 28265, 10, -4 },
              { -16372, 10, -4 },
              { -26372, 10, -4 },
              { -13324, 10, -4 },
              { -21372, 10, -4 },
              { -16372, 10, -4 },
              { -11372, 10, -4 },
              { -26372, 10, -4 },
              { -31372, 10, -4 },
              { -21372, 10, -4 },
              { -21372, 10, -4 },
              { -12711, 10, -4 },
              { -30032, 10, -4 },
              { -3819, 10, -4 },
              { -12711, 10, -4 },
              { -30032, 10, -4 },
              { -21372, 10, -4 },
              { 15191, 10, -4 },
              { 5686, 10, -4 },
              { 18265, 10, -4 },
              { 31372, 10, -4 },
              { 23309, 10, -4 },
              { -30032, 10, -4 },
              { -5172, 10, -4 },
              { -37572, 10, -4 },
              { -17224, 10, -4 },
              { -25519, 10, -4 },
              { -7342, 10, -4 },
              { -35401, 10, -4 },
              { -7342, 10, -4 },
              { -35401, 10, -4 },
              { 14612, 10, -4 },
              { 37272, 10, -4 },
              { 29509, 10, -4 },
              { 2332, 10, -3 },
              { 17109, 10, -4 },
              { -33132, 10, -4 },
              { -35401, 10, -4 },
              { -26932, 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
              },
              aid1 {
                1,
                1,
                5,
                5,
                6,
                6,
                7,
                7,
                7,
                8,
                9,
                11,
                11,
                13,
                15,
                15,
                17,
                18,
                20,
                21,
                23
              },
              aid2 {
                8,
                10,
                23,
                26,
                25,
                26,
                8,
                9,
                12,
                14,
                10,
                12,
                13,
                14,
                17,
                18,
                20,
                21,
                22,
                22,
                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 { 626, 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 5
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        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 '00000371E07B30004000000000000000000000000001624480003060
0000000000004801FC00001E04000000000C0CC1DE073F9FD70C1408E413346764080388AD313A
B049D8183EF8889D6E22E4391AB430222CC0136EA82780C0F00EA0800104000440004100020800
088000000000000000'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 "5-[2-[6-(4-methoxyphenyl)thieno[2,3-f][1,3]benzodioxol-7-y
l]ethynyl]-1-methyl-imidazole"
      },
      {
        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 "5-[2-[6-(4-methoxyphenyl)-7-thieno[2,3-f][1,3]benzodioxoly
l]ethynyl]-1-methylimidazole"
      },
      {
        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 "5-[2-[6-(4-methoxyphenyl)thieno[2,3-f][1,3]benzodioxol-7-y
l]ethynyl]-1-methylimidazole"
      },
      {
        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 "5-[2-[6-(4-methoxyphenyl)thieno[2,3-f][1,3]benzodioxol-7-y
l]ethynyl]-1-methylimidazole"
      },
      {
        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 "5-[2-[6-(4-methoxyphenyl)thieno[2,3-f][1,3]benzodioxol-7-y
l]ethynyl]-1-methyl-imidazole"
      },
      {
        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 "5-[2-[6-(4-methoxyphenyl)thieno[2,3-f][1,3]benzodioxol-7-y
l]ethynyl]-1-methyl-imidazole"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C22H16N2O3S/c1-24-12-23-11-15(24)5-8-17-18-9-19-2
0(27-13-26-19)10-21(18)28-22(17)14-3-6-16(25-2)7-4-14/h3-4,6-7,9-12H,13H2,1-2H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "YKXQRCVZUOOZID-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 { 45, 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 "388.08816355"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C22H16N2O3S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "388.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CN1C=NC=C1C#CC2=C(SC3=CC4=C(C=C32)OCO4)C5=CC=C(C=C5)OC"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CN1C=NC=C1C#CC2=C(SC3=CC4=C(C=C32)OCO4)C5=CC=C(C=C5)OC"
      },
      {
        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 { 738, 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 "388.08816355"
      }
    },
    count {
      heavy-atom 28,
      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
    }
  }
}