PC-Compounds ::= {
  {
    id {
      id cid 56692817
    },
    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
      },
      element {
        s,
        o,
        o,
        o,
        o,
        o,
        n,
        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,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        5,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        16,
        16,
        16,
        17,
        18,
        19,
        19,
        19,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        23
      },
      aid2 {
        10,
        11,
        15,
        19,
        12,
        15,
        18,
        23,
        17,
        11,
        17,
        29,
        9,
        10,
        13,
        11,
        15,
        12,
        14,
        24,
        25,
        26,
        16,
        27,
        28,
        30,
        31,
        32,
        18,
        20,
        21,
        33,
        34,
        22,
        35,
        36,
        37,
        38,
        23,
        39,
        40
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        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,
          39,
          40
        },
        conformers {
          {
            x {
              { 45823, 10, -4 },
              { 32163, 10, -4 },
              { 2, 10, 0 },
              { 49483, 10, -4 },
              { 78456, 10, -4 },
              { 63776, 10, -4 },
              { 58424, 10, -4 },
              { 32733, 10, -4 },
              { 40823, 10, -4 },
              { 35823, 10, -4 },
              { 48913, 10, -4 },
              { 29945, 10, -4 },
              { 23222, 10, -4 },
              { 34013, 10, -4 },
              { 40823, 10, -4 },
              { 28135, 10, -4 },
              { 65855, 10, -4 },
              { 75366, 10, -4 },
              { 32163, 10, -4 },
              { 83456, 10, -4 },
              { 23503, 10, -4 },
              { 91546, 10, -4 },
              { 88456, 10, -4 },
              { 25138, 10, -4 },
              { 17326, 10, -4 },
              { 21306, 10, -4 },
              { 3832, 10, -3 },
              { 39153, 10, -4 },
              { 59713, 10, -4 },
              { 23119, 10, -4 },
              { 2449, 10, -3 },
              { 33151, 10, -4 },
              { 38269, 10, -4 },
              { 34283, 10, -4 },
              { 83456, 10, -4 },
              { 26603, 10, -4 },
              { 18133, 10, -4 },
              { 20403, 10, -4 },
              { 97443, 10, -4 },
              { 921, 10, -2 }
            },
            y {
              { -10036, 10, -4 },
              { 20352, 10, -4 },
              { -17081, 10, -4 },
              { 20352, 10, -4 },
              { 8474, 10, -4 },
              { -13908, 10, -4 },
              { 2564, 10, -4 },
              { -526, 10, -4 },
              { 5352, 10, -4 },
              { -10036, 10, -4 },
              { -526, 10, -4 },
              { -18126, 10, -4 },
              { 2564, 10, -4 },
              { -27262, 10, -4 },
              { 15352, 10, -4 },
              { -35352, 10, -4 },
              { -4127, 10, -4 },
              { -1037, 10, -4 },
              { 30352, 10, -4 },
              { -6915, 10, -4 },
              { 35352, 10, -4 },
              { -1037, 10, -4 },
              { 8474, 10, -4 },
              { 8461, 10, -4 },
              { 448, 10, -3 },
              { -3332, 10, -4 },
              { -31722, 10, -4 },
              { -23795, 10, -4 },
              { 8629, 10, -4 },
              { -31708, 10, -4 },
              { -40368, 10, -4 },
              { -38996, 10, -4 },
              { 29276, 10, -4 },
              { 36178, 10, -4 },
              { -13115, 10, -4 },
              { 40722, 10, -4 },
              { 38452, 10, -4 },
              { 29983, 10, -4 },
              { -2953, 10, -4 },
              { 1349, 10, -3 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                5,
                5,
                8,
                8,
                9,
                18,
                20,
                22
              },
              aid2 {
                10,
                11,
                18,
                23,
                9,
                10,
                11,
                20,
                22,
                23
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2019.01.04"
        },
        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 { 469, 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 6
      },
      {
        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 7
      },
      {
        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 '00000371E07A38004000000000000000000000000001224000000000
0000000000000001E000001E04100000000C04A1D802328D82C004488C02A9D2D8028308806528
19088811C64CC80E263AE4B5BF8719A8E6C411F8E9C798DF62AE80000000000000000000000000
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
 2-(furan-2-carbonylamino)-4-methyl-5-propanoyl-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-[[2-furanyl(oxo)methyl]amino]-4-methyl-5-(1-oxopropyl)-3
-thiophenecarboxylic 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
 2-(furan-2-carbonylamino)-4-methyl-5-propanoylthiophene-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
 2-(furan-2-carbonylamino)-4-methyl-5-propanoylthiophene-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
 2-(furan-2-ylcarbonylamino)-4-methyl-5-propanoyl-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-(2-furoylamino)-4-methyl-5-propionyl-thiophene-3-carboxy
lic 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/C16H17NO5S/c1-4-10(18)13-9(3)12(16(20)21-5-2)15(2
3-13)17-14(19)11-7-6-8-22-11/h6-8H,4-5H2,1-3H3,(H,17,19)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "BFTLDOPLPPNKOK-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 { 38, 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 "335.08274382"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C16H17NO5S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "335.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CCC(=O)C1=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 "CCC(=O)C1=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 { 114, 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 "335.08274382"
      }
    },
    count {
      heavy-atom 23,
      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
    }
  }
}