PC-Compounds ::= {
  {
    id {
      id cid 46094803
    },
    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,
        41,
        42,
        43,
        44,
        45
      },
      element {
        s,
        o,
        o,
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        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,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        7,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        14,
        14,
        15,
        15,
        17,
        17,
        18,
        18,
        19,
        20,
        21,
        22,
        22,
        22,
        23,
        23,
        24,
        24,
        24,
        25,
        25,
        26
      },
      aid2 {
        8,
        13,
        16,
        22,
        16,
        21,
        26,
        20,
        13,
        20,
        34,
        8,
        9,
        10,
        27,
        11,
        14,
        15,
        28,
        29,
        30,
        12,
        31,
        13,
        16,
        17,
        32,
        18,
        33,
        19,
        35,
        19,
        36,
        37,
        21,
        23,
        24,
        38,
        39,
        25,
        40,
        41,
        42,
        43,
        26,
        44,
        45
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 8,
        top 9,
        bottom 10,
        below 27,
        parity any,
        type tetrahedral
      }
    },
    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,
          41,
          42,
          43,
          44,
          45
        },
        conformers {
          {
            x {
              { 38366, 10, -4 },
              { 6716, 10, -3 },
              { 6897, 10, -3 },
              { 45404, 10, -4 },
              { 36392, 10, -4 },
              { 52215, 10, -4 },
              { 2866, 10, -3 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 2, 10, 0 },
              { 46456, 10, -4 },
              { 53147, 10, -4 },
              { 48147, 10, -4 },
              { 3732, 10, -3 },
              { 2, 10, 0 },
              { 63092, 10, -4 },
              { 3732, 10, -3 },
              { 2, 10, 0 },
              { 2866, 10, -3 },
              { 46337, 10, -4 },
              { 50404, 10, -4 },
              { 77105, 10, -4 },
              { 60186, 10, -4 },
              { 81172, 10, -4 },
              { 61231, 10, -4 },
              { 52096, 10, -4 },
              { 2866, 10, -3 },
              { 231, 10, -2 },
              { 14631, 10, -4 },
              { 169, 10, -2 },
              { 47745, 10, -4 },
              { 4269, 10, -3 },
              { 14631, 10, -4 },
              { 58381, 10, -4 },
              { 4269, 10, -3 },
              { 14631, 10, -4 },
              { 2866, 10, -3 },
              { 83121, 10, -4 },
              { 76673, 10, -4 },
              { 64793, 10, -4 },
              { 75508, 10, -4 },
              { 83694, 10, -4 },
              { 86836, 10, -4 },
              { 666, 10, -2 },
              { 50806, 10, -4 }
            },
            y {
              { 207, 10, -4 },
              { -16555, 10, -4 },
              { 67, 10, -3 },
              { 37307, 10, -4 },
              { 18466, 10, -4 },
              { 11421, 10, -4 },
              { -14739, 10, -4 },
              { -9739, 10, -4 },
              { -24739, 10, -4 },
              { -9739, 10, -4 },
              { -13806, 10, -4 },
              { -6374, 10, -4 },
              { 2286, 10, -4 },
              { -29739, 10, -4 },
              { -29739, 10, -4 },
              { -742, 10, -3 },
              { -39739, 10, -4 },
              { -39739, 10, -4 },
              { -44739, 10, -4 },
              { 19511, 10, -4 },
              { 28647, 10, -4 },
              { -176, 10, -2 },
              { 30726, 10, -4 },
              { -26736, 10, -4 },
              { 40671, 10, -4 },
              { 44739, 10, -4 },
              { -8539, 10, -4 },
              { -4369, 10, -4 },
              { -6639, 10, -4 },
              { -15108, 10, -4 },
              { -1987, 10, -3 },
              { -26639, 10, -4 },
              { -26639, 10, -4 },
              { 12069, 10, -4 },
              { -42839, 10, -4 },
              { -42839, 10, -4 },
              { -50939, 10, -4 },
              { -16101, 10, -4 },
              { -11416, 10, -4 },
              { 26577, 10, -4 },
              { -29258, 10, -4 },
              { -324, 10, -2 },
              { -24214, 10, -4 },
              { 43771, 10, -4 },
              { 50803, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                4,
                4,
                7,
                8,
                9,
                9,
                11,
                12,
                14,
                15,
                17,
                18,
                21,
                23,
                25
              },
              aid2 {
                8,
                13,
                21,
                26,
                10,
                11,
                14,
                15,
                12,
                13,
                17,
                18,
                19,
                19,
                23,
                25,
                26
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.05.07"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 494, 10, 0 }
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Acceptor",
          datatype uint,
          implementation "E_NHACCEPTORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value ival 5
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value ival 1
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value ival 7
      },
      {
        urn {
          label "Fingerprint",
          name "SubStructure Keys",
          datatype fingerprint,
          parameters "extended 2",
          implementation "E_SCREEN",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value binary '00000371E07A38004000000000000000000000000001224000003000
0000000000000001F000001E04100000000D04A1D802328D82C004488C02A9D2D8028308806528
19488819C64CC80E263AE4B5BF8739A8E6C411F8E9C798DFF28E80000000000000000000000000
000000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "ethyl
 2-(furan-2-carbonylamino)-5-(1-phenylethyl)thiophene-3-carboxylate"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "2-[[2-furanyl(oxo)methyl]amino]-5-(1-phenylethyl)-3-thioph
enecarboxylic acid ethyl ester"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "ethyl
 2-(furan-2-carbonylamino)-5-(1-phenylethyl)thiophene-3-carboxylate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "ethyl
 2-(furan-2-carbonylamino)-5-(1-phenylethyl)thiophene-3-carboxylate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "ethyl
 2-(furan-2-ylcarbonylamino)-5-(1-phenylethyl)thiophene-3-carboxylate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "2-(2-furoylamino)-5-(1-phenylethyl)thiophene-3-carboxylic
 acid ethyl ester"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C20H19NO4S/c1-3-24-20(23)15-12-17(13(2)14-8-5-4-6
-9-14)26-19(15)21-18(22)16-10-7-11-25-16/h4-13H,3H2,1-2H3,(H,21,22)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "VHRRIECJHKSKJC-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.05.07"
        },
        value fval { 52, 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 "369.10347926"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C20H19NO4S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "369.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCOC(=O)C1=C(SC(=C1)C(C)C2=CC=CC=C2)NC(=O)C3=CC=CO3"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCOC(=O)C1=C(SC(=C1)C(C)C2=CC=CC=C2)NC(=O)C3=CC=CO3"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        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 "369.10347926"
      }
    },
    count {
      heavy-atom 26,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}