PC-Compounds ::= {
  {
    id {
      id cid 28860802
    },
    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
      },
      element {
        s,
        o,
        o,
        o,
        o,
        n,
        n,
        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
      },
      charge {
        {
          aid 2,
          value -1
        },
        {
          aid 6,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        4,
        5,
        6,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        13,
        13,
        13,
        14,
        14,
        17,
        18,
        19,
        19,
        20,
        20,
        21
      },
      aid2 {
        12,
        15,
        16,
        16,
        18,
        21,
        17,
        8,
        9,
        13,
        22,
        15,
        17,
        32,
        10,
        23,
        24,
        12,
        25,
        26,
        11,
        27,
        28,
        12,
        14,
        29,
        30,
        31,
        15,
        16,
        18,
        19,
        20,
        33,
        21,
        34,
        35
      },
      order {
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 56783, 10, -4 },
              { 53211, 10, -4 },
              { 69674, 10, -4 },
              { 93497, 10, -4 },
              { 72619, 10, -4 },
              { 3, 10, 0 },
              { 72619, 10, -4 },
              { 3, 10, 0 },
              { 3866, 10, -3 },
              { 3866, 10, -3 },
              { 4732, 10, -3 },
              { 4732, 10, -3 },
              { 2, 10, 0 },
              { 56783, 10, -4 },
              { 62619, 10, -4 },
              { 59889, 10, -4 },
              { 77619, 10, -4 },
              { 87619, 10, -4 },
              { 93497, 10, -4 },
              { 103007, 10, -4 },
              { 103007, 10, -4 },
              { 269, 10, -2 },
              { 2788, 10, -3 },
              { 23894, 10, -4 },
              { 34675, 10, -4 },
              { 42646, 10, -4 },
              { 42646, 10, -4 },
              { 34675, 10, -4 },
              { 2, 10, 0 },
              { 138, 10, -2 },
              { 2, 10, 0 },
              { 75719, 10, -4 },
              { 91581, 10, -4 },
              { 108023, 10, -4 },
              { 108023, 10, -4 }
            },
            y {
              { -11885, 10, -4 },
              { 21158, 10, -4 },
              { 15777, 10, -4 },
              { -20588, 10, -4 },
              { -21158, 10, -4 },
              { -8838, 10, -4 },
              { -3838, 10, -4 },
              { 1162, 10, -4 },
              { -13838, 10, -4 },
              { 6162, 10, -4 },
              { 1162, 10, -4 },
              { -8838, 10, -4 },
              { -8838, 10, -4 },
              { 421, 10, -3 },
              { -3838, 10, -4 },
              { 13715, 10, -4 },
              { -12498, 10, -4 },
              { -12498, 10, -4 },
              { -4408, 10, -4 },
              { -7498, 10, -4 },
              { -17498, 10, -4 },
              { -14207, 10, -4 },
              { 6989, 10, -4 },
              { 86, 10, -4 },
              { -18587, 10, -4 },
              { -18587, 10, -4 },
              { 10912, 10, -4 },
              { 10912, 10, -4 },
              { -2638, 10, -4 },
              { -8838, 10, -4 },
              { -15038, 10, -4 },
              { 1532, 10, -4 },
              { 1489, 10, -4 },
              { -3854, 10, -4 },
              { -21142, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                4,
                4,
                11,
                11,
                14,
                18,
                19,
                20
              },
              aid2 {
                12,
                15,
                18,
                21,
                12,
                14,
                15,
                19,
                20,
                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 { 428, 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 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 2
      },
      {
        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 '00000371C07338004000000000000000000000000001224000002C00
0000000000005801E000001E04100000000C04E1D806328D83C004488C02A9D2D8028308806528
19088891CE4CC80E263AE4B5BF8719A8E6D411F8E9C69817020E80000000000000000000000000
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-(furan-2-carbonylamino)-6-methyl-4,5,6,7-tetrahydrothien
o[2,3-c]pyridin-6-ium-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]-6-methyl-4,5,6,7-tetrahydr
othieno[2,3-c]pyridin-6-ium-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-(furan-2-carbonylamino)-6-methyl-4,5,6,7-tetrahydrothien
o[2,3-c]pyridin-6-ium-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-(furan-2-carbonylamino)-6-methyl-4,5,6,7-tetrahydrothien
o[2,3-c]pyridin-6-ium-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-(furan-2-ylcarbonylamino)-6-methyl-4,5,6,7-tetrahydrothi
eno[2,3-c]pyridin-6-ium-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)-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]
pyridin-6-ium-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/C14H14N2O4S/c1-16-5-4-8-10(7-16)21-13(11(8)14(18)
19)15-12(17)9-3-2-6-20-9/h2-3,6H,4-5,7H2,1H3,(H,15,17)(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 "AKICNSRSGPNGQI-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 { 5, 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 "306.06742811"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C14H14N2O4S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "306.34"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C[NH+]1CCC2=C(C1)SC(=C2C(=O)[O-])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 "C[NH+]1CCC2=C(C1)SC(=C2C(=O)[O-])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 { 115, 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 "306.06742811"
      }
    },
    count {
      heavy-atom 21,
      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
    }
  }
}