PC-Compounds ::= {
  {
    id {
      id cid 45035207
    },
    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,
        48,
        49,
        50
      },
      element {
        s,
        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,
        c,
        h,
        h,
        h,
        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,
        8,
        8,
        8,
        9,
        10,
        10,
        11,
        11,
        13,
        13,
        15,
        15,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        23,
        23,
        23,
        24,
        25,
        25,
        26,
        26,
        26,
        27,
        27,
        28
      },
      aid2 {
        9,
        12,
        14,
        23,
        14,
        24,
        28,
        21,
        10,
        17,
        18,
        12,
        21,
        33,
        9,
        11,
        13,
        10,
        29,
        30,
        12,
        14,
        15,
        16,
        19,
        31,
        20,
        32,
        34,
        35,
        36,
        37,
        38,
        39,
        22,
        40,
        22,
        41,
        24,
        42,
        26,
        43,
        44,
        25,
        27,
        45,
        46,
        47,
        48,
        28,
        49,
        50
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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,
          48,
          49,
          50
        },
        conformers {
          {
            x {
              { 66974, 10, -4 },
              { 36942, 10, -4 },
              { 42294, 10, -4 },
              { 52376, 10, -4 },
              { 65109, 10, -4 },
              { 87006, 10, -4 },
              { 51096, 10, -4 },
              { 61974, 10, -4 },
              { 70064, 10, -4 },
              { 79575, 10, -4 },
              { 53884, 10, -4 },
              { 56974, 10, -4 },
              { 61974, 10, -4 },
              { 44374, 10, -4 },
              { 53314, 10, -4 },
              { 70634, 10, -4 },
              { 96517, 10, -4 },
              { 84927, 10, -4 },
              { 53314, 10, -4 },
              { 70634, 10, -4 },
              { 55164, 10, -4 },
              { 61974, 10, -4 },
              { 27431, 10, -4 },
              { 49286, 10, -4 },
              { 39286, 10, -4 },
              { 2, 10, 0 },
              { 36196, 10, -4 },
              { 44286, 10, -4 },
              { 76664, 10, -4 },
              { 84461, 10, -4 },
              { 47945, 10, -4 },
              { 76004, 10, -4 },
              { 4493, 10, -3 },
              { 94601, 10, -4 },
              { 102413, 10, -4 },
              { 98433, 10, -4 },
              { 90992, 10, -4 },
              { 83638, 10, -4 },
              { 78863, 10, -4 },
              { 47945, 10, -4 },
              { 76004, 10, -4 },
              { 61974, 10, -4 },
              { 22546, 10, -4 },
              { 30342, 10, -4 },
              { 35642, 10, -4 },
              { 24149, 10, -4 },
              { 15392, 10, -4 },
              { 15851, 10, -4 },
              { 30299, 10, -4 },
              { 44286, 10, -4 }
            },
            y {
              { 2342, 10, -4 },
              { -3567, 10, -4 },
              { -2004, 10, -3 },
              { 37168, 10, -4 },
              { 20613, 10, -4 },
              { -3567, 10, -4 },
              { 10432, 10, -4 },
              { -13046, 10, -4 },
              { -7168, 10, -4 },
              { -10259, 10, -4 },
              { -7168, 10, -4 },
              { 2342, 10, -4 },
              { -23046, 10, -4 },
              { -10259, 10, -4 },
              { -28046, 10, -4 },
              { -28046, 10, -4 },
              { -6657, 10, -4 },
              { 6214, 10, -4 },
              { -38046, 10, -4 },
              { -38046, 10, -4 },
              { 19568, 10, -4 },
              { -43046, 10, -4 },
              { -6657, 10, -4 },
              { 27658, 10, -4 },
              { 27658, 10, -4 },
              { 34, 10, -4 },
              { 37168, 10, -4 },
              { 43046, 10, -4 },
              { -15733, 10, -4 },
              { -14076, 10, -4 },
              { -24946, 10, -4 },
              { -24946, 10, -4 },
              { 9784, 10, -4 },
              { -12554, 10, -4 },
              { -8573, 10, -4 },
              { -761, 10, -4 },
              { 7503, 10, -4 },
              { 12279, 10, -4 },
              { 4925, 10, -4 },
              { -41146, 10, -4 },
              { -41146, 10, -4 },
              { -49246, 10, -4 },
              { -10475, 10, -4 },
              { -12132, 10, -4 },
              { 22642, 10, -4 },
              { 4641, 10, -4 },
              { 4182, 10, -4 },
              { -4574, 10, -4 },
              { 39084, 10, -4 },
              { 49246, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                4,
                4,
                8,
                8,
                11,
                13,
                13,
                15,
                16,
                19,
                20,
                24,
                25,
                27
              },
              aid2 {
                9,
                12,
                24,
                28,
                9,
                11,
                12,
                15,
                16,
                19,
                20,
                22,
                22,
                25,
                27,
                28
              }
            }
          }
        }
      }
    },
    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 "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 539, 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 6
      },
      {
        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 8
      },
      {
        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 '00000371E07B38004000000000000000000000000001224000003000
0000000000000001F000001E04100000000C04E1D806328D83C004488C02A9D2D8028308806528
19088811CE4CC80E263AE4B5BF8739A8E6C411F8E9C798DFE28E80000000000000000000000000
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
 5-[(dimethylamino)methyl]-2-(furan-2-carbonylamino)-4-phenyl-thiophene-3-carb
oxylate"
      },
      {
        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 "5-[(dimethylamino)methyl]-2-[[2-furanyl(oxo)methyl]amino]-
4-phenyl-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 "2021.05.07"
        },
        value sval "ethyl
 5-[(dimethylamino)methyl]-2-(furan-2-carbonylamino)-4-phenylthiophene-3-carbo
xylate"
      },
      {
        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
 5-[(dimethylamino)methyl]-2-(furan-2-carbonylamino)-4-phenylthiophene-3-carbo
xylate"
      },
      {
        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
 5-[(dimethylamino)methyl]-2-(furan-2-ylcarbonylamino)-4-phenyl-thiophene-3-ca
rboxylate"
      },
      {
        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 "5-[(dimethylamino)methyl]-2-(2-furoylamino)-4-phenyl-thiop
hene-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/C21H22N2O4S/c1-4-26-21(25)18-17(14-9-6-5-7-10-14)
16(13-23(2)3)28-20(18)22-19(24)15-11-8-12-27-15/h5-12H,4,13H2,1-3H3,(H,22,24)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "QUCGDXKCQKXMJJ-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 { 44, 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 "398.13002836"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C21H22N2O4S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "398.5"
      },
      {
        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(=C1C2=CC=CC=C2)CN(C)C)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(=C1C2=CC=CC=C2)CN(C)C)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 { 1, 10, 2 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "398.13002836"
      }
    },
    count {
      heavy-atom 28,
      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
    }
  }
}