PC-Compounds ::= {
  {
    id {
      id cid 786593
    },
    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
      },
      element {
        s,
        o,
        o,
        o,
        o,
        n,
        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,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        9,
        9,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        15,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        21
      },
      aid2 {
        8,
        10,
        14,
        17,
        14,
        16,
        21,
        15,
        10,
        15,
        30,
        8,
        9,
        12,
        11,
        10,
        14,
        13,
        22,
        23,
        24,
        25,
        26,
        27,
        28,
        29,
        16,
        18,
        19,
        31,
        32,
        20,
        33,
        34,
        35,
        36,
        21,
        37,
        38
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        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,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38
        },
        conformers {
          {
            x {
              { 42601, 10, -4 },
              { 2894, 10, -3 },
              { 46261, 10, -4 },
              { 80234, 10, -4 },
              { 60554, 10, -4 },
              { 55202, 10, -4 },
              { 29511, 10, -4 },
              { 32601, 10, -4 },
              { 37601, 10, -4 },
              { 45691, 10, -4 },
              { 26723, 10, -4 },
              { 2, 10, 0 },
              { 3079, 10, -3 },
              { 37601, 10, -4 },
              { 62633, 10, -4 },
              { 72144, 10, -4 },
              { 2894, 10, -3 },
              { 75234, 10, -4 },
              { 2028, 10, -3 },
              { 85234, 10, -4 },
              { 88324, 10, -4 },
              { 22416, 10, -4 },
              { 21583, 10, -4 },
              { 21916, 10, -4 },
              { 14103, 10, -4 },
              { 18084, 10, -4 },
              { 25126, 10, -4 },
              { 33312, 10, -4 },
              { 36454, 10, -4 },
              { 5649, 10, -3 },
              { 35046, 10, -4 },
              { 31061, 10, -4 },
              { 71589, 10, -4 },
              { 2338, 10, -3 },
              { 14911, 10, -4 },
              { 1718, 10, -3 },
              { 88878, 10, -4 },
              { 9422, 10, -3 }
            },
            y {
              { -14081, 10, -4 },
              { 16307, 10, -4 },
              { 16307, 10, -4 },
              { -1096, 10, -3 },
              { -17953, 10, -4 },
              { -1481, 10, -4 },
              { -4571, 10, -4 },
              { -14081, 10, -4 },
              { 1307, 10, -4 },
              { -4571, 10, -4 },
              { -22172, 10, -4 },
              { -1481, 10, -4 },
              { -31307, 10, -4 },
              { 11307, 10, -4 },
              { -8172, 10, -4 },
              { -5082, 10, -4 },
              { 26307, 10, -4 },
              { 4429, 10, -4 },
              { 31307, 10, -4 },
              { 4429, 10, -4 },
              { -5082, 10, -4 },
              { -17712, 10, -4 },
              { -25639, 10, -4 },
              { 4416, 10, -4 },
              { 435, 10, -4 },
              { -7377, 10, -4 },
              { -33829, 10, -4 },
              { -36971, 10, -4 },
              { -28785, 10, -4 },
              { 4584, 10, -4 },
              { 2523, 10, -3 },
              { 32133, 10, -4 },
              { 9445, 10, -4 },
              { 36676, 10, -4 },
              { 34407, 10, -4 },
              { 25938, 10, -4 },
              { 9445, 10, -4 },
              { -6998, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                4,
                4,
                7,
                7,
                9,
                16,
                18,
                20
              },
              aid2 {
                8,
                10,
                16,
                21,
                8,
                9,
                10,
                18,
                20,
                21
              }
            }
          }
        }
      }
    },
    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 { 39, 10, 1 }
      },
      {
        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 6
      },
      {
        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 '00000371E07238004000000000000000000000000001224000000000
0000000000000001E000001E04100000000C04A1D802328D82C004488C02A9D2D8028308806528
19088811C64CC80E263AE4B5BF8719A8E6C411F8E9C7985F020E80000000000000000000000000
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-ethyl-2-(furan-2-carbonylamino)-4-methyl-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-ethyl-2-[[2-furanyl(oxo)methyl]amino]-4-methyl-3-thiophe
necarboxylic 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-ethyl-2-(furan-2-carbonylamino)-4-methylthiophene-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-ethyl-2-(furan-2-carbonylamino)-4-methylthiophene-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-ethyl-2-(furan-2-ylcarbonylamino)-4-methyl-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-ethyl-2-(2-furoylamino)-4-methyl-thiophene-3-carboxylic
 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/C15H17NO4S/c1-4-11-9(3)12(15(18)19-5-2)14(21-11)1
6-13(17)10-7-6-8-20-10/h6-8H,4-5H2,1-3H3,(H,16,17)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "QUWHPOQIZGMSKP-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 { 41, 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 "307.08782920"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C15H17NO4S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "307.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CCC1=C(C(=C(S1)NC(=O)C2=CC=CO2)C(=O)OCC)C"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CCC1=C(C(=C(S1)NC(=O)C2=CC=CO2)C(=O)OCC)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 "307.08782920"
      }
    },
    count {
      heavy-atom 21,
      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
    }
  }
}