PC-Compounds ::= {
  {
    id {
      id cid 52659207
    },
    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,
        8,
        8,
        9,
        10,
        10,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        16,
        18,
        18,
        18
      },
      aid2 {
        9,
        16,
        7,
        15,
        17,
        18,
        11,
        17,
        9,
        11,
        19,
        8,
        11,
        12,
        14,
        10,
        13,
        17,
        15,
        20,
        16,
        21,
        22,
        23,
        24,
        25,
        26,
        27,
        28,
        29
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        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
        },
        conformers {
          {
            x {
              { 62633, 10, -4 },
              { 71293, 10, -4 },
              { 29511, 10, -4 },
              { 71863, 10, -4 },
              { 34863, 10, -4 },
              { 54543, 10, -4 },
              { 63203, 10, -4 },
              { 55113, 10, -4 },
              { 54543, 10, -4 },
              { 46453, 10, -4 },
              { 63203, 10, -4 },
              { 58203, 10, -4 },
              { 49543, 10, -4 },
              { 45602, 10, -4 },
              { 68203, 10, -4 },
              { 59543, 10, -4 },
              { 36942, 10, -4 },
              { 2, 10, 0 },
              { 49173, 10, -4 },
              { 54559, 10, -4 },
              { 45898, 10, -4 },
              { 43686, 10, -4 },
              { 39706, 10, -4 },
              { 47518, 10, -4 },
              { 71847, 10, -4 },
              { 63187, 10, -4 },
              { 21916, 10, -4 },
              { 14103, 10, -4 },
              { 18084, 10, -4 }
            },
            y {
              { -18378, 10, -4 },
              { 18378, 10, -4 },
              { -21979, 10, -4 },
              { -25, 10, -2 },
              { -5506, 10, -4 },
              { -25, 10, -2 },
              { 125, 10, -2 },
              { 18378, 10, -4 },
              { -125, 10, -2 },
              { -18378, 10, -4 },
              { 25, 10, -2 },
              { 27888, 10, -4 },
              { -27888, 10, -4 },
              { 15288, 10, -4 },
              { 27888, 10, -4 },
              { -27888, 10, -4 },
              { -15288, 10, -4 },
              { -18889, 10, -4 },
              { 6, 10, -2 },
              { 32904, 10, -4 },
              { -32904, 10, -4 },
              { 21184, 10, -4 },
              { 13372, 10, -4 },
              { 9391, 10, -4 },
              { 32904, 10, -4 },
              { -32904, 10, -4 },
              { -12992, 10, -4 },
              { -16973, 10, -4 },
              { -24785, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                2,
                2,
                7,
                8,
                9,
                10,
                12,
                13
              },
              aid2 {
                9,
                16,
                7,
                15,
                8,
                12,
                10,
                13,
                15,
                16
              }
            }
          }
        }
      }
    },
    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 { 336, 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 1
      },
      {
        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 4
      },
      {
        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
0000000000000001E000001E04100000000C04A5D802B28D82C004488C02A9D2D8028308806528
19488819C64CC80E263AE4B5BF8719A8E6C411F8E9C69817020A00000000000000000000000000
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 "methyl
 2-[(3-methylfuran-2-carbonyl)amino]thiophene-3-carboxylate"
      },
      {
        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-[[(3-methyl-2-furanyl)-oxomethyl]amino]-3-thiophenecarbo
xylic acid methyl ester"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "methyl
 2-[(3-methylfuran-2-carbonyl)amino]thiophene-3-carboxylate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "methyl
 2-[(3-methylfuran-2-carbonyl)amino]thiophene-3-carboxylate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "methyl
 2-[(3-methylfuran-2-yl)carbonylamino]thiophene-3-carboxylate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-[(3-methyl-2-furoyl)amino]thiophene-3-carboxylic acid
 methyl ester"
      },
      {
        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/c1-7-3-5-17-9(7)10(14)13-11-8(4-6-18-1
1)12(15)16-2/h3-6H,1-2H3,(H,13,14)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "VTNNUMGDGJKKMW-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 { 29, 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 "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(OC=C1)C(=O)NC2=C(C=CS2)C(=O)OC"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CC1=C(OC=C1)C(=O)NC2=C(C=CS2)C(=O)OC"
      },
      {
        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 { 968, 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 "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
    }
  }
}