PC-Compounds ::= {
  {
    id {
      id cid 19187810
    },
    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,
        46,
        47
      },
      element {
        s,
        s,
        o,
        o,
        o,
        o,
        o,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        6,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        14,
        15,
        15,
        16,
        16,
        18,
        18,
        19,
        19,
        22,
        22,
        22,
        23,
        23,
        23,
        24,
        25,
        26,
        26,
        26,
        27,
        27,
        28,
        28,
        29
      },
      aid2 {
        13,
        14,
        21,
        17,
        22,
        20,
        26,
        17,
        25,
        29,
        24,
        13,
        21,
        33,
        21,
        24,
        38,
        11,
        12,
        14,
        13,
        17,
        15,
        16,
        30,
        18,
        31,
        19,
        32,
        20,
        34,
        20,
        35,
        23,
        36,
        37,
        39,
        40,
        41,
        25,
        27,
        42,
        43,
        44,
        28,
        45,
        29,
        46,
        47
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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,
          41,
          42,
          43,
          44,
          45,
          46,
          47
        },
        conformers {
          {
            x {
              { 2366, 10, -3 },
              { 25526, 10, -4 },
              { 53692, 10, -4 },
              { 2866, 10, -3 },
              { 4834, 10, -3 },
              { 40069, 10, -4 },
              { 27336, 10, -4 },
              { 39538, 10, -4 },
              { 41349, 10, -4 },
              { 2866, 10, -3 },
              { 3675, 10, -3 },
              { 2866, 10, -3 },
              { 3366, 10, -3 },
              { 2057, 10, -3 },
              { 2, 10, 0 },
              { 3732, 10, -3 },
              { 46261, 10, -4 },
              { 2, 10, 0 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 35471, 10, -4 },
              { 63203, 10, -4 },
              { 70634, 10, -4 },
              { 37281, 10, -4 },
              { 43159, 10, -4 },
              { 2, 10, 0 },
              { 53159, 10, -4 },
              { 56249, 10, -4 },
              { 48159, 10, -4 },
              { 14674, 10, -4 },
              { 14631, 10, -4 },
              { 4269, 10, -3 },
              { 45704, 10, -4 },
              { 14631, 10, -4 },
              { 4269, 10, -3 },
              { 60292, 10, -4 },
              { 68089, 10, -4 },
              { 47515, 10, -4 },
              { 74783, 10, -4 },
              { 75242, 10, -4 },
              { 66486, 10, -4 },
              { 169, 10, -2 },
              { 14631, 10, -4 },
              { 231, 10, -2 },
              { 56803, 10, -4 },
              { 62146, 10, -4 },
              { 48159, 10, -4 }
            },
            y {
              { 1229, 10, -4 },
              { 195, 10, -2 },
              { -468, 10, -3 },
              { -54159, 10, -4 },
              { -21153, 10, -4 },
              { 53281, 10, -4 },
              { 36726, 10, -4 },
              { 9319, 10, -4 },
              { 26545, 10, -4 },
              { -14159, 10, -4 },
              { -8281, 10, -4 },
              { -24159, 10, -4 },
              { 1229, 10, -4 },
              { -8281, 10, -4 },
              { -29159, 10, -4 },
              { -29159, 10, -4 },
              { -11371, 10, -4 },
              { -39159, 10, -4 },
              { -39159, 10, -4 },
              { -44159, 10, -4 },
              { 18455, 10, -4 },
              { -777, 10, -3 },
              { -1079, 10, -4 },
              { 3568, 10, -3 },
              { 43771, 10, -4 },
              { -59159, 10, -4 },
              { 43771, 10, -4 },
              { 53281, 10, -4 },
              { 59159, 10, -4 },
              { -10197, 10, -4 },
              { -26059, 10, -4 },
              { -26059, 10, -4 },
              { 8671, 10, -4 },
              { -42259, 10, -4 },
              { -42259, 10, -4 },
              { -13245, 10, -4 },
              { -11587, 10, -4 },
              { 25897, 10, -4 },
              { -5686, 10, -4 },
              { 307, 10, -3 },
              { 3528, 10, -4 },
              { -5379, 10, -3 },
              { -62259, 10, -4 },
              { -64528, 10, -4 },
              { 38755, 10, -4 },
              { 55197, 10, -4 },
              { 65359, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                6,
                6,
                10,
                10,
                11,
                12,
                12,
                15,
                16,
                18,
                19,
                25,
                27,
                28
              },
              aid2 {
                13,
                14,
                25,
                29,
                11,
                14,
                13,
                15,
                16,
                18,
                19,
                20,
                20,
                27,
                28,
                29
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.10.14"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 597, 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 "2021.10.14"
        },
        value ival 7
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value ival 2
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        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 "2021.10.14"
        },
        value binary '00000371E07B38006000000000000000000000000001224000003000
0000000000000001F000001E04100000000C04A5D802B38F82C004488C02A9D2D8028308806528
19088811C64CC88E263AE4B5BF8739A8EEC11378E9E798DFF28EA0000000000000004000000000
000000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "ethyl
 2-(furan-2-carbonylcarbamothioylamino)-4-(4-methoxyphenyl)thiophene-3-carboxy
late"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "2-[[[[2-furanyl(oxo)methyl]amino]-sulfanylidenemethyl]amin
o]-4-(4-methoxyphenyl)-3-thiophenecarboxylic acid ethyl ester"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "ethyl
 2-(furan-2-carbonylcarbamothioylamino)-4-(4-methoxyphenyl)thiophene-3-carboxy
late"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "ethyl
 2-(furan-2-carbonylcarbamothioylamino)-4-(4-methoxyphenyl)thiophene-3-carboxy
late"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "ethyl
 2-(furan-2-ylcarbonylcarbamothioylamino)-4-(4-methoxyphenyl)thiophene-3-carbo
xylate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "2-(2-furoylthiocarbamoylamino)-4-(4-methoxyphenyl)thiophen
e-3-carboxylic acid ethyl ester"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C20H18N2O5S2/c1-3-26-19(24)16-14(12-6-8-13(25-2)9
-7-12)11-29-18(16)22-20(28)21-17(23)15-5-4-10-27-15/h4-11H,3H2,1-2H3,(H2,21,22
,23,28)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "CWTSFMAZRQKLHH-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { 47, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "430.06571403"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C20H18N2O5S2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "430.5"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CCOC(=O)C1=C(SC=C1C2=CC=C(C=C2)OC)NC(=S)NC(=O)C3=CC=CO3"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CCOC(=O)C1=C(SC=C1C2=CC=C(C=C2)OC)NC(=S)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 "2021.10.14"
        },
        value fval { 15, 10, 1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "430.06571403"
      }
    },
    count {
      heavy-atom 29,
      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
    }
  }
}