PC-Compounds ::= {
  {
    id {
      id cid 71721501
    },
    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
      },
      element {
        s,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        2,
        2,
        2,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        28
      },
      aid2 {
        3,
        4,
        7,
        13,
        5,
        6,
        8,
        14,
        41,
        42,
        43,
        44,
        10,
        11,
        13,
        12,
        14,
        15,
        21,
        16,
        22,
        17,
        18,
        19,
        23,
        20,
        24,
        19,
        29,
        20,
        30,
        31,
        32,
        25,
        33,
        26,
        34,
        27,
        35,
        28,
        36,
        27,
        37,
        28,
        38,
        39,
        40
      },
      order {
        double,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        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
        },
        conformers {
          {
            x {
              { 312, 10, -2 },
              { 65841, 10, -4 },
              { 2254, 10, -3 },
              { 3986, 10, -3 },
              { 74501, 10, -4 },
              { 57181, 10, -4 },
              { 262, 10, -2 },
              { 70841, 10, -4 },
              { 4852, 10, -3 },
              { 4852, 10, -3 },
              { 57181, 10, -4 },
              { 3986, 10, -3 },
              { 3986, 10, -3 },
              { 57181, 10, -4 },
              { 57181, 10, -4 },
              { 3986, 10, -3 },
              { 3986, 10, -3 },
              { 57181, 10, -4 },
              { 4852, 10, -3 },
              { 4852, 10, -3 },
              { 6612, 10, -3 },
              { 30921, 10, -4 },
              { 6612, 10, -3 },
              { 30921, 10, -4 },
              { 75181, 10, -4 },
              { 2186, 10, -3 },
              { 75181, 10, -4 },
              { 2186, 10, -3 },
              { 34491, 10, -4 },
              { 6255, 10, -3 },
              { 4852, 10, -3 },
              { 4852, 10, -3 },
              { 66048, 10, -4 },
              { 30992, 10, -4 },
              { 66048, 10, -4 },
              { 30992, 10, -4 },
              { 80538, 10, -4 },
              { 16503, 10, -4 },
              { 80538, 10, -4 },
              { 16503, 10, -4 },
              { 2, 10, 0 },
              { 293, 10, -2 },
              { 77041, 10, -4 },
              { 67741, 10, -4 }
            },
            y {
              { 5, 10, -1 },
              { -5, 10, -1 },
              { 0, 10, 0 },
              { 0, 10, 0 },
              { -0, 10, 0 },
              { 0, 10, 0 },
              { 1366, 10, -3 },
              { -1366, 10, -3 },
              { 5, 10, -1 },
              { -5, 10, -1 },
              { 1, 10, 0 },
              { -1, 10, 0 },
              { 1, 10, 0 },
              { -1, 10, 0 },
              { 2, 10, 0 },
              { -2, 10, 0 },
              { 2, 10, 0 },
              { -2, 10, 0 },
              { 25, 10, -1 },
              { -25, 10, -1 },
              { 4653, 10, -4 },
              { -4653, 10, -4 },
              { 25347, 10, -4 },
              { -25347, 10, -4 },
              { 9792, 10, -4 },
              { -9792, 10, -4 },
              { 20208, 10, -4 },
              { -20208, 10, -4 },
              { 231, 10, -2 },
              { -231, 10, -2 },
              { 312, 10, -2 },
              { -312, 10, -2 },
              { -1546, 10, -4 },
              { 1546, 10, -4 },
              { 31546, 10, -4 },
              { -31546, 10, -4 },
              { 6671, 10, -4 },
              { -6671, 10, -4 },
              { 23329, 10, -4 },
              { -23329, 10, -4 },
              { 1366, 10, -3 },
              { 1903, 10, -3 },
              { -1366, 10, -3 },
              { -1903, 10, -3 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                9,
                9,
                10,
                10,
                11,
                11,
                12,
                12,
                13,
                14,
                15,
                15,
                16,
                16,
                17,
                18,
                21,
                22,
                23,
                24,
                25,
                26
              },
              aid2 {
                11,
                13,
                12,
                14,
                15,
                21,
                16,
                22,
                17,
                18,
                19,
                23,
                20,
                24,
                19,
                20,
                25,
                26,
                27,
                28,
                27,
                28
              }
            }
          }
        }
      }
    },
    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 { 705, 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 6
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        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 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 "2021.10.14"
        },
        value binary '00000371E07B38006000000000000000000000000000000000003060
C1800000000000C15400001804104000000C008058003001C00000028002204200704200102000
000888180000880820228011108020002080000888070080C00E90000280001400002000050000
280000000000000000'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 "1-(2-sulfamoyl-1-naphthyl)naphthalene-2-sulfonamide"
      },
      {
        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 "1-(2-sulfamoyl-1-naphthalenyl)-2-naphthalenesulfonamide"
      },
      {
        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 "1-(2-sulfamoylnaphthalen-1-yl)naphthalene-2-sulfonamide"
      },
      {
        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 "1-(2-sulfamoylnaphthalen-1-yl)naphthalene-2-sulfonamide"
      },
      {
        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 "1-(2-sulfamoylnaphthalen-1-yl)naphthalene-2-sulfonamide"
      },
      {
        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 "1-(2-sulfamoyl-1-naphthyl)naphthalene-2-sulfonamide"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C20H16N2O4S2/c21-27(23,24)17-11-9-13-5-1-3-7-15(1
3)19(17)20-16-8-4-2-6-14(16)10-12-18(20)28(22,25)26/h1-12H,(H2,21,23,24)(H2,22
,25,26)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "GHOMEMIQVSTVEP-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 { 32, 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 "412.05514934"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C20H16N2O4S2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "412.5"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1=CC=C2C(=C1)C=CC(=C2C3=C(C=CC4=CC=CC=C43)S(=O)(=O)N)S(=O
)(=O)N"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1=CC=C2C(=C1)C=CC(=C2C3=C(C=CC4=CC=CC=C43)S(=O)(=O)N)S(=O
)(=O)N"
      },
      {
        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 { 137, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "412.05514934"
      }
    },
    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
    }
  }
}