PC-Compounds ::= {
  {
    id {
      id cid 2926580
    },
    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
      },
      element {
        s,
        o,
        o,
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        11,
        11,
        11,
        12,
        12,
        12,
        14,
        15,
        16,
        16,
        17,
        17,
        18
      },
      aid2 {
        9,
        10,
        15,
        18,
        13,
        29,
        13,
        14,
        10,
        14,
        22,
        8,
        9,
        11,
        10,
        13,
        12,
        19,
        20,
        21,
        23,
        24,
        25,
        15,
        16,
        17,
        26,
        18,
        27,
        28
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 59019, 10, -4 },
              { 67679, 10, -4 },
              { 25896, 10, -4 },
              { 31249, 10, -4 },
              { 68249, 10, -4 },
              { 50929, 10, -4 },
              { 45929, 10, -4 },
              { 42839, 10, -4 },
              { 55929, 10, -4 },
              { 50929, 10, -4 },
              { 40051, 10, -4 },
              { 61807, 10, -4 },
              { 33328, 10, -4 },
              { 59589, 10, -4 },
              { 59589, 10, -4 },
              { 51499, 10, -4 },
              { 54589, 10, -4 },
              { 64589, 10, -4 },
              { 35035, 10, -4 },
              { 36407, 10, -4 },
              { 45067, 10, -4 },
              { 45559, 10, -4 },
              { 56791, 10, -4 },
              { 65451, 10, -4 },
              { 66822, 10, -4 },
              { 45602, 10, -4 },
              { 50945, 10, -4 },
              { 68233, 10, -4 },
              { 2, 10, 0 }
            },
            y {
              { -14333, 10, -4 },
              { 22423, 10, -4 },
              { -17934, 10, -4 },
              { -1461, 10, -4 },
              { 1545, 10, -4 },
              { 1545, 10, -4 },
              { -23843, 10, -4 },
              { -14333, 10, -4 },
              { -23843, 10, -4 },
              { -8455, 10, -4 },
              { -31934, 10, -4 },
              { -31934, 10, -4 },
              { -11243, 10, -4 },
              { 6545, 10, -4 },
              { 16545, 10, -4 },
              { 22423, 10, -4 },
              { 31934, 10, -4 },
              { 31934, 10, -4 },
              { -28289, 10, -4 },
              { -36949, 10, -4 },
              { -35578, 10, -4 },
              { 4645, 10, -4 },
              { -35578, 10, -4 },
              { -36949, 10, -4 },
              { -28289, 10, -4 },
              { 20507, 10, -4 },
              { 36949, 10, -4 },
              { 36949, 10, -4 },
              { -16018, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                2,
                2,
                7,
                7,
                8,
                15,
                16,
                17
              },
              aid2 {
                9,
                10,
                15,
                18,
                8,
                9,
                10,
                16,
                17,
                18
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2011.04.04"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value fval { 349, 10, 0 }
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Acceptor",
          datatype uint,
          implementation "E_NHACCEPTORS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 5
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 2
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 3
      },
      {
        urn {
          label "Fingerprint",
          name "SubStructure Keys",
          datatype fingerprint,
          parameters "extended 2",
          implementation "E_SCREEN",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value binary '00000371C07238004000000000000000000000000001224000000000
0000000000000001E000001E04100800000C04A1D802328D82C006488C02A9D2D8028308806528
19088811C64CC80E263AE4B5BF8759A8E6C411F8F9C69817020E80000000000000000000000000
000000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-(furan-2-carbonylamino)-4,5-dimethyl-thiophene-3-carboxy
lic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-[[2-furanyl(oxo)methyl]amino]-4,5-dimethyl-3-thiopheneca
rboxylic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-(furan-2-carbonylamino)-4,5-dimethylthiophene-3-carboxyl
ic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-(furan-2-carbonylamino)-4,5-dimethylthiophene-3-carboxyl
ic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-(furan-2-ylcarbonylamino)-4,5-dimethyl-thiophene-3-carbo
xylic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-(2-furoylamino)-4,5-dimethyl-3-thenoic acid"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C12H11NO4S/c1-6-7(2)18-11(9(6)12(15)16)13-10(14)8
-4-3-5-17-8/h3-5H,1-2H3,(H,13,14)(H,15,16)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "WSOKASHHJIMBSX-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2019.06.18"
        },
        value fval { 3, 10, 0 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "265.04087901"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C12H11NO4S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "265.29"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CC1=C(SC(=C1C(=O)O)NC(=O)C2=CC=CO2)C"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CC1=C(SC(=C1C(=O)O)NC(=O)C2=CC=CO2)C"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value fval { 108, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "265.04087901"
      }
    },
    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
    }
  }
}