PC-Compounds ::= {
  {
    id {
      id cid 52579508
    },
    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
      },
      element {
        s,
        o,
        o,
        o,
        o,
        n,
        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,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        15,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        20,
        21,
        22,
        22,
        22,
        23,
        23,
        23
      },
      aid2 {
        12,
        13,
        14,
        17,
        14,
        16,
        18,
        15,
        13,
        15,
        30,
        8,
        9,
        10,
        24,
        9,
        25,
        26,
        27,
        28,
        11,
        12,
        13,
        14,
        29,
        16,
        19,
        22,
        31,
        32,
        20,
        21,
        21,
        33,
        23,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        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,
          36,
          37,
          38,
          39,
          40,
          41,
          42
        },
        conformers {
          {
            x {
              { 52382, 10, -4 },
              { 38722, 10, -4 },
              { 56043, 10, -4 },
              { 85015, 10, -4 },
              { 70335, 10, -4 },
              { 64983, 10, -4 },
              { 29782, 10, -4 },
              { 2309, 10, -3 },
              { 2, 10, 0 },
              { 39292, 10, -4 },
              { 47382, 10, -4 },
              { 42382, 10, -4 },
              { 55472, 10, -4 },
              { 47382, 10, -4 },
              { 72414, 10, -4 },
              { 81925, 10, -4 },
              { 38722, 10, -4 },
              { 95015, 10, -4 },
              { 90015, 10, -4 },
              { 100893, 10, -4 },
              { 98105, 10, -4 },
              { 30062, 10, -4 },
              { 110838, 10, -4 },
              { 33158, 10, -4 },
              { 26907, 10, -4 },
              { 17616, 10, -4 },
              { 1386, 10, -3 },
              { 20216, 10, -4 },
              { 38738, 10, -4 },
              { 66272, 10, -4 },
              { 44828, 10, -4 },
              { 40842, 10, -4 },
              { 90015, 10, -4 },
              { 102602, 10, -4 },
              { 9532, 10, -3 },
              { 104002, 10, -4 },
              { 33162, 10, -4 },
              { 24692, 10, -4 },
              { 26962, 10, -4 },
              { 11019, 10, -3 },
              { 117004, 10, -4 },
              { 111486, 10, -4 }
            },
            y {
              { -20758, 10, -4 },
              { 963, 10, -3 },
              { 963, 10, -3 },
              { -2248, 10, -4 },
              { -2463, 10, -3 },
              { -8157, 10, -4 },
              { -8157, 10, -4 },
              { -726, 10, -4 },
              { -10237, 10, -4 },
              { -11248, 10, -4 },
              { -537, 10, -3 },
              { -20758, 10, -4 },
              { -11248, 10, -4 },
              { 463, 10, -3 },
              { -14849, 10, -4 },
              { -11759, 10, -4 },
              { 1963, 10, -3 },
              { -2248, 10, -4 },
              { -17636, 10, -4 },
              { 5842, 10, -4 },
              { -11759, 10, -4 },
              { 2463, 10, -3 },
              { 4797, 10, -4 },
              { -2958, 10, -4 },
              { 416, 10, -3 },
              { 2185, 10, -4 },
              { -9374, 10, -4 },
              { -16433, 10, -4 },
              { -25774, 10, -4 },
              { -2093, 10, -4 },
              { 18554, 10, -4 },
              { 25456, 10, -4 },
              { -23836, 10, -4 },
              { 11802, 10, -4 },
              { 856, 10, -3 },
              { -13674, 10, -4 },
              { 3, 10, 0 },
              { 2773, 10, -3 },
              { 19261, 10, -4 },
              { -1369, 10, -4 },
              { 4149, 10, -4 },
              { 10963, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                4,
                4,
                10,
                10,
                11,
                16,
                18,
                19
              },
              aid2 {
                12,
                13,
                16,
                18,
                11,
                12,
                13,
                19,
                21,
                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 "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 454, 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 '00000371E07A38004000000000000000000018000001224000000000
0000000000000001E000001E04100000000D04A5D802B28D82C004488C02A1D258028308806528
19088811C64CC80E263AE4B5BF8719A8E6C411F8E9C798DF02EE80000000000000000000000000
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
 4-cyclopropyl-2-[(5-ethylfuran-2-carbonyl)amino]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 "4-cyclopropyl-2-[[(5-ethyl-2-furanyl)-oxomethyl]amino]-3-t
hiophenecarboxylic 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
 4-cyclopropyl-2-[(5-ethylfuran-2-carbonyl)amino]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
 4-cyclopropyl-2-[(5-ethylfuran-2-carbonyl)amino]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
 4-cyclopropyl-2-[(5-ethylfuran-2-yl)carbonylamino]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 "4-cyclopropyl-2-[(5-ethyl-2-furoyl)amino]thiophene-3-carbo
xylic 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/C17H19NO4S/c1-3-11-7-8-13(22-11)15(19)18-16-14(17
(20)21-4-2)12(9-23-16)10-5-6-10/h7-10H,3-6H2,1-2H3,(H,18,19)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "XKBASIALPCENAD-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 { 47, 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 "333.10347926"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C17H19NO4S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "333.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCC1=CC=C(O1)C(=O)NC2=C(C(=CS2)C3CC3)C(=O)OCC"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCC1=CC=C(O1)C(=O)NC2=C(C(=CS2)C3CC3)C(=O)OCC"
      },
      {
        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 "333.10347926"
      }
    },
    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
    }
  }
}