PC-Compounds ::= {
  {
    id {
      id cid 723177
    },
    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
      },
      element {
        s,
        o,
        o,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        13,
        13,
        16,
        17,
        18,
        18,
        19,
        19,
        20
      },
      aid2 {
        12,
        14,
        15,
        30,
        15,
        17,
        20,
        16,
        14,
        16,
        29,
        8,
        9,
        21,
        22,
        10,
        23,
        24,
        11,
        25,
        26,
        12,
        13,
        12,
        27,
        28,
        14,
        15,
        17,
        18,
        19,
        31,
        20,
        32,
        33
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 46783, 10, -4 },
              { 43211, 10, -4 },
              { 59674, 10, -4 },
              { 83497, 10, -4 },
              { 62619, 10, -4 },
              { 62619, 10, -4 },
              { 2, 10, 0 },
              { 2866, 10, -3 },
              { 2, 10, 0 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 3732, 10, -3 },
              { 46783, 10, -4 },
              { 52619, 10, -4 },
              { 49889, 10, -4 },
              { 67619, 10, -4 },
              { 77619, 10, -4 },
              { 83497, 10, -4 },
              { 93007, 10, -4 },
              { 93007, 10, -4 },
              { 1788, 10, -3 },
              { 13894, 10, -4 },
              { 32646, 10, -4 },
              { 24675, 10, -4 },
              { 13894, 10, -4 },
              { 1788, 10, -3 },
              { 24675, 10, -4 },
              { 32646, 10, -4 },
              { 65719, 10, -4 },
              { 45137, 10, -4 },
              { 81581, 10, -4 },
              { 98023, 10, -4 },
              { 98023, 10, -4 }
            },
            y {
              { -14832, 10, -4 },
              { 18211, 10, -4 },
              { 12831, 10, -4 },
              { -23535, 10, -4 },
              { -24105, 10, -4 },
              { -6784, 10, -4 },
              { -1784, 10, -4 },
              { 3216, 10, -4 },
              { -11784, 10, -4 },
              { -1784, 10, -4 },
              { -16784, 10, -4 },
              { -11784, 10, -4 },
              { 1263, 10, -4 },
              { -6784, 10, -4 },
              { 10768, 10, -4 },
              { -15444, 10, -4 },
              { -15444, 10, -4 },
              { -7354, 10, -4 },
              { -10444, 10, -4 },
              { -20444, 10, -4 },
              { 4042, 10, -4 },
              { -2861, 10, -4 },
              { 7965, 10, -4 },
              { 7965, 10, -4 },
              { -10708, 10, -4 },
              { -1761, 10, -3 },
              { -21534, 10, -4 },
              { -21534, 10, -4 },
              { -1415, 10, -4 },
              { 24105, 10, -4 },
              { -1458, 10, -4 },
              { -68, 10, -2 },
              { -24089, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                4,
                4,
                10,
                10,
                13,
                17,
                18,
                19
              },
              aid2 {
                12,
                14,
                17,
                20,
                12,
                13,
                14,
                18,
                19,
                20
              }
            }
          }
        }
      }
    },
    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 { 403, 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 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 '00000371C07238004000000000000000000000000001224000003000
0000000000004801E000001E04100800000C04A1D802308D82C006488C02A9D2D8028308806528
19088811C64CC80E263AE4B5BF8759A8E6C411F8F9C798DFE28E80000000000000000000000000
080000000000000000'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)-4,5,6,7-tetrahydrobenzothiophene
-3-carboxylic acid"
      },
      {
        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]-4,5,6,7-tetrahydro-1-benzo
thiophene-3-carboxylic acid"
      },
      {
        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)-4,5,6,7-tetrahydro-1-benzothioph
ene-3-carboxylic acid"
      },
      {
        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)-4,5,6,7-tetrahydro-1-benzothioph
ene-3-carboxylic acid"
      },
      {
        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)-4,5,6,7-tetrahydro-1-benzothio
phene-3-carboxylic acid"
      },
      {
        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)-4,5,6,7-tetrahydrobenzothiophene-3-carbo
xylic acid"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C14H13NO4S/c16-12(9-5-3-7-19-9)15-13-11(14(17)18)
8-4-1-2-6-10(8)20-13/h3,5,7H,1-2,4,6H2,(H,15,16)(H,17,18)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "LHKGDPIDTTUWLQ-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 { 35, 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 "291.05652907"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C14H13NO4S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "291.32"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1CCC2=C(C1)C(=C(S2)NC(=O)C3=CC=CO3)C(=O)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1CCC2=C(C1)C(=C(S2)NC(=O)C3=CC=CO3)C(=O)O"
      },
      {
        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 { 108, 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 "291.05652907"
      }
    },
    count {
      heavy-atom 20,
      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
    }
  }
}