PC-Compounds ::= {
  {
    id {
      id cid 60793115
    },
    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,
        o,
        o,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        9,
        9,
        10,
        11,
        11,
        12,
        12,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        17,
        18,
        19,
        19,
        19,
        20,
        20,
        20
      },
      aid2 {
        8,
        9,
        11,
        18,
        14,
        19,
        13,
        14,
        8,
        13,
        22,
        8,
        10,
        14,
        10,
        15,
        21,
        12,
        13,
        16,
        17,
        23,
        24,
        25,
        18,
        26,
        27,
        28,
        29,
        30,
        20,
        31,
        32,
        33,
        34,
        35
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        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,
          30,
          31,
          32,
          33,
          34,
          35
        },
        conformers {
          {
            x {
              { 70064, 10, -4 },
              { 78725, 10, -4 },
              { 36942, 10, -4 },
              { 79295, 10, -4 },
              { 42294, 10, -4 },
              { 61974, 10, -4 },
              { 53884, 10, -4 },
              { 61974, 10, -4 },
              { 66974, 10, -4 },
              { 56974, 10, -4 },
              { 70634, 10, -4 },
              { 62544, 10, -4 },
              { 70634, 10, -4 },
              { 44374, 10, -4 },
              { 72852, 10, -4 },
              { 65634, 10, -4 },
              { 53034, 10, -4 },
              { 75634, 10, -4 },
              { 27431, 10, -4 },
              { 2, 10, 0 },
              { 5333, 10, -3 },
              { 56605, 10, -4 },
              { 67836, 10, -4 },
              { 76496, 10, -4 },
              { 77868, 10, -4 },
              { 6199, 10, -3 },
              { 51118, 10, -4 },
              { 47137, 10, -4 },
              { 5495, 10, -3 },
              { 79279, 10, -4 },
              { 30342, 10, -4 },
              { 22546, 10, -4 },
              { 15851, 10, -4 },
              { 15392, 10, -4 },
              { 24149, 10, -4 }
            },
            y {
              { -14333, 10, -4 },
              { 22423, 10, -4 },
              { -17934, 10, -4 },
              { 1545, 10, -4 },
              { -1461, 10, -4 },
              { 1545, 10, -4 },
              { -14333, 10, -4 },
              { -8455, 10, -4 },
              { -23843, 10, -4 },
              { -23843, 10, -4 },
              { 16545, 10, -4 },
              { 22423, 10, -4 },
              { 6545, 10, -4 },
              { -11243, 10, -4 },
              { -31934, 10, -4 },
              { 31934, 10, -4 },
              { 19333, 10, -4 },
              { 31934, 10, -4 },
              { -14844, 10, -4 },
              { -21535, 10, -4 },
              { -28859, 10, -4 },
              { 4645, 10, -4 },
              { -35578, 10, -4 },
              { -36949, 10, -4 },
              { -28289, 10, -4 },
              { 36949, 10, -4 },
              { 25229, 10, -4 },
              { 17417, 10, -4 },
              { 13436, 10, -4 },
              { 36949, 10, -4 },
              { -9369, 10, -4 },
              { -11027, 10, -4 },
              { -16928, 10, -4 },
              { -25684, 10, -4 },
              { -26143, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                2,
                2,
                7,
                7,
                9,
                11,
                12,
                16
              },
              aid2 {
                8,
                9,
                11,
                18,
                8,
                10,
                10,
                12,
                16,
                18
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2012.05.21"
        },
        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 { 376, 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 5
      },
      {
        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
0000000000000001E000001E04100000000C04A1D802328D82C004488C02A9D2D8028308806528
19488819C64CC80E263AE4B5BF8719A8E6C411F8E9C69817020E00000000000000000000000000
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 "ethyl
 5-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 "5-methyl-2-[[(3-methyl-2-furanyl)-oxomethyl]amino]-3-thiop
henecarboxylic acid ethyl ester"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "ethyl
 5-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 "ethyl
 5-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 "ethyl
 5-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 "5-methyl-2-[(3-methyl-2-furoyl)amino]thiophene-3-carboxyli
c acid ethyl 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/C14H15NO4S/c1-4-18-14(17)10-7-9(3)20-13(10)15-12(
16)11-8(2)5-6-19-11/h5-7H,4H2,1-3H3,(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 "YAJIBSKNYREKKY-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 { 37, 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 "293.07217913"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C14H15NO4S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "293.34"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CCOC(=O)C1=C(SC(=C1)C)NC(=O)C2=C(C=CO2)C"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CCOC(=O)C1=C(SC(=C1)C)NC(=O)C2=C(C=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 { 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 "293.07217913"
      }
    },
    count {
      heavy-atom 20,
      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
    }
  }
}