PC-Compounds ::= {
  {
    id {
      id cid 8029737
    },
    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
      },
      element {
        s,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        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
      },
      charge {
        {
          aid 3,
          value -1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        5,
        6,
        6,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        20,
        22,
        22,
        22,
        23,
        24,
        24,
        25,
        25,
        26
      },
      aid2 {
        13,
        18,
        10,
        14,
        19,
        19,
        20,
        23,
        26,
        21,
        18,
        20,
        37,
        21,
        22,
        40,
        11,
        15,
        16,
        12,
        27,
        28,
        13,
        17,
        14,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        18,
        19,
        21,
        23,
        38,
        39,
        24,
        25,
        41,
        26,
        42,
        43
      },
      order {
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 56783, 10, -4 },
              { 3, 10, 0 },
              { 53211, 10, -4 },
              { 69674, 10, -4 },
              { 72619, 10, -4 },
              { 117564, 10, -4 },
              { 92619, 10, -4 },
              { 72619, 10, -4 },
              { 92619, 10, -4 },
              { 3, 10, 0 },
              { 3866, 10, -3 },
              { 4732, 10, -3 },
              { 4732, 10, -3 },
              { 3866, 10, -3 },
              { 2, 10, 0 },
              { 25, 10, -1 },
              { 56783, 10, -4 },
              { 62619, 10, -4 },
              { 59889, 10, -4 },
              { 77619, 10, -4 },
              { 87619, 10, -4 },
              { 102619, 10, -4 },
              { 107619, 10, -4 },
              { 103551, 10, -4 },
              { 110983, 10, -4 },
              { 119643, 10, -4 },
              { 42646, 10, -4 },
              { 34675, 10, -4 },
              { 34675, 10, -4 },
              { 42646, 10, -4 },
              { 2, 10, 0 },
              { 138, 10, -2 },
              { 2, 10, 0 },
              { 30369, 10, -4 },
              { 219, 10, -2 },
              { 19631, 10, -4 },
              { 75719, 10, -4 },
              { 108445, 10, -4 },
              { 101542, 10, -4 },
              { 89519, 10, -4 },
              { 97487, 10, -4 },
              { 110335, 10, -4 },
              { 125307, 10, -4 }
            },
            y {
              { 359, 10, -4 },
              { 3406, 10, -4 },
              { 33402, 10, -4 },
              { 28021, 10, -4 },
              { -8915, 10, -4 },
              { -1862, 10, -3 },
              { 8406, 10, -4 },
              { 8406, 10, -4 },
              { -8915, 10, -4 },
              { 13406, 10, -4 },
              { 18406, 10, -4 },
              { 13406, 10, -4 },
              { 3406, 10, -4 },
              { -1594, 10, -4 },
              { 13406, 10, -4 },
              { 22066, 10, -4 },
              { 16453, 10, -4 },
              { 8406, 10, -4 },
              { 25958, 10, -4 },
              { -254, 10, -4 },
              { -254, 10, -4 },
              { -8915, 10, -4 },
              { -17575, 10, -4 },
              { -2671, 10, -3 },
              { -33402, 10, -4 },
              { -28402, 10, -4 },
              { 23156, 10, -4 },
              { 23156, 10, -4 },
              { -6343, 10, -4 },
              { -6343, 10, -4 },
              { 19606, 10, -4 },
              { 13406, 10, -4 },
              { 7206, 10, -4 },
              { 25166, 10, -4 },
              { 27436, 10, -4 },
              { 18966, 10, -4 },
              { 13775, 10, -4 },
              { -6794, 10, -4 },
              { -2809, 10, -4 },
              { -14284, 10, -4 },
              { -27999, 10, -4 },
              { -39568, 10, -4 },
              { -30923, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                6,
                6,
                12,
                12,
                17,
                23,
                24,
                25
              },
              aid2 {
                13,
                18,
                23,
                26,
                13,
                17,
                18,
                24,
                25,
                26
              }
            }
          }
        }
      }
    },
    charge -1,
    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 { 578, 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 7
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        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 "2021.05.07"
        },
        value ival 3
      },
      {
        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 '00000371E07B38004000000000000000000000000001224000002400
0000000000004801E000001E04100000000C44E1D806328D82C004488C02A9D2D8008308806528
190888918E4CC80E663AE4B5BB9719A8E6C611F8E9C7987D1E4E80000000000000000000000000
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 "2-[[2-(2-furylmethylamino)-2-oxo-acetyl]amino]-5,5-dimethy
l-4,7-dihydrothieno[2,3-c]pyran-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-(2-furanylmethylamino)-1,2-dioxoethyl]amino]-5,5-dim
ethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate"
      },
      {
        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 "2-[[2-(furan-2-ylmethylamino)-2-oxoacetyl]amino]-5,5-dimet
hyl-4,7-dihydrothieno[2,3-c]pyran-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 "2-[[2-(furan-2-ylmethylamino)-2-oxoacetyl]amino]-5,5-dimet
hyl-4,7-dihydrothieno[2,3-c]pyran-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 "2-[[2-(furan-2-ylmethylamino)-2-oxidanylidene-ethanoyl]ami
no]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-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-(2-furfurylamino)-2-keto-acetyl]amino]-5,5-dimethyl-
4,7-dihydrothieno[2,3-c]pyran-3-carboxylate"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C17H18N2O6S/c1-17(2)6-10-11(8-25-17)26-15(12(10)1
6(22)23)19-14(21)13(20)18-7-9-4-3-5-24-9/h3-5H,6-8H2,1-2H3,(H,18,20)(H,19,21)(
H,22,23)/p-1"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "SHJNVEHQPAVXOZ-UHFFFAOYSA-M"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.05.07"
        },
        value fval { 25, 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 "377.08073244"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C17H17N2O6S-"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "377.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1(CC2=C(CO1)SC(=C2C(=O)[O-])NC(=O)C(=O)NCC3=CC=CO3)C"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1(CC2=C(CO1)SC(=C2C(=O)[O-])NC(=O)C(=O)NCC3=CC=CO3)C"
      },
      {
        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 { 149, 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 "377.08073244"
      }
    },
    count {
      heavy-atom 26,
      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
    }
  }
}