PC-Compounds ::= {
  {
    id {
      id cid 187764
    },
    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,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        58,
        59,
        60,
        61,
        62
      },
      element {
        s,
        s,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        n,
        n,
        n,
        c,
        c,
        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,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        2,
        2,
        2,
        3,
        4,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        16,
        16,
        17,
        17,
        18,
        20,
        20,
        20,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        30,
        31,
        31,
        32,
        32,
        33,
        34,
        35,
        35,
        36,
        36,
        38,
        38,
        38
      },
      aid2 {
        4,
        5,
        6,
        16,
        7,
        8,
        13,
        28,
        19,
        51,
        37,
        38,
        11,
        18,
        22,
        19,
        21,
        16,
        23,
        40,
        34,
        57,
        15,
        34,
        37,
        17,
        39,
        18,
        19,
        20,
        41,
        42,
        43,
        24,
        25,
        44,
        45,
        46,
        26,
        27,
        31,
        47,
        32,
        48,
        29,
        49,
        30,
        50,
        29,
        30,
        52,
        53,
        33,
        54,
        33,
        55,
        56,
        35,
        36,
        58,
        37,
        59,
        60,
        61,
        62
      },
      order {
        single,
        double,
        double,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 16,
        above 1,
        top 12,
        bottom 17,
        below 39,
        parity any,
        type tetrahedral
      }
    },
    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,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62
        },
        conformers {
          {
            x {
              { 38041, 10, -4 },
              { 55361, 10, -4 },
              { 291, 10, -2 },
              { 2938, 10, -3 },
              { 33041, 10, -4 },
              { 43041, 10, -4 },
              { 65361, 10, -4 },
              { 45361, 10, -4 },
              { 90002, 10, -4 },
              { 51701, 10, -4 },
              { 41701, 10, -4 },
              { 55361, 10, -4 },
              { 55361, 10, -4 },
              { 64021, 10, -4 },
              { 72682, 10, -4 },
              { 46701, 10, -4 },
              { 46701, 10, -4 },
              { 54791, 10, -4 },
              { 38611, 10, -4 },
              { 64302, 10, -4 },
              { 35823, 10, -4 },
              { 57579, 10, -4 },
              { 55361, 10, -4 },
              { 3989, 10, -3 },
              { 25878, 10, -4 },
              { 46701, 10, -4 },
              { 64021, 10, -4 },
              { 55361, 10, -4 },
              { 46701, 10, -4 },
              { 64021, 10, -4 },
              { 34013, 10, -4 },
              { 2, 10, 0 },
              { 24067, 10, -4 },
              { 64021, 10, -4 },
              { 72682, 10, -4 },
              { 81342, 10, -4 },
              { 81342, 10, -4 },
              { 90002, 10, -4 },
              { 46701, 10, -4 },
              { 6073, 10, -3 },
              { 66218, 10, -4 },
              { 70198, 10, -4 },
              { 62386, 10, -4 },
              { 52563, 10, -4 },
              { 61223, 10, -4 },
              { 62595, 10, -4 },
              { 46056, 10, -4 },
              { 23356, 10, -4 },
              { 41332, 10, -4 },
              { 69391, 10, -4 },
              { 24011, 10, -4 },
              { 41332, 10, -4 },
              { 69391, 10, -4 },
              { 36534, 10, -4 },
              { 13834, 10, -4 },
              { 20423, 10, -4 },
              { 49992, 10, -4 },
              { 72682, 10, -4 },
              { 86711, 10, -4 },
              { 96202, 10, -4 },
              { 90002, 10, -4 },
              { 83802, 10, -4 }
            },
            y {
              { -12148, 10, -4 },
              { 27852, 10, -4 },
              { -29936, 10, -4 },
              { -7148, 10, -4 },
              { -20808, 10, -4 },
              { -3488, 10, -4 },
              { 27852, 10, -4 },
              { 27852, 10, -4 },
              { 57852, 10, -4 },
              { -42536, 10, -4 },
              { -42536, 10, -4 },
              { -12148, 10, -4 },
              { 37852, 10, -4 },
              { 52852, 10, -4 },
              { 57852, 10, -4 },
              { -17148, 10, -4 },
              { -27148, 10, -4 },
              { -33026, 10, -4 },
              { -33026, 10, -4 },
              { -29936, 10, -4 },
              { -50626, 10, -4 },
              { -50626, 10, -4 },
              { -2148, 10, -4 },
              { -59762, 10, -4 },
              { -49581, 10, -4 },
              { 2852, 10, -4 },
              { 2852, 10, -4 },
              { 17852, 10, -4 },
              { 12852, 10, -4 },
              { 12852, 10, -4 },
              { -67852, 10, -4 },
              { -57671, 10, -4 },
              { -66807, 10, -4 },
              { 42852, 10, -4 },
              { 37852, 10, -4 },
              { 42852, 10, -4 },
              { 52852, 10, -4 },
              { 67852, 10, -4 },
              { -10948, 10, -4 },
              { -15248, 10, -4 },
              { -35832, 10, -4 },
              { -2802, 10, -3 },
              { -24039, 10, -4 },
              { -54271, 10, -4 },
              { -55642, 10, -4 },
              { -46982, 10, -4 },
              { -6041, 10, -3 },
              { -43917, 10, -4 },
              { -248, 10, -4 },
              { -248, 10, -4 },
              { -10248, 10, -4 },
              { 15952, 10, -4 },
              { 15952, 10, -4 },
              { -73516, 10, -4 },
              { -57023, 10, -4 },
              { -71823, 10, -4 },
              { 40952, 10, -4 },
              { 31652, 10, -4 },
              { 39752, 10, -4 },
              { 67852, 10, -4 },
              { 74052, 10, -4 },
              { 67852, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                10,
                10,
                11,
                14,
                14,
                15,
                16,
                17,
                17,
                21,
                21,
                23,
                23,
                24,
                25,
                26,
                27,
                28,
                28,
                31,
                32,
                34,
                35,
                36
              },
              aid2 {
                11,
                18,
                19,
                15,
                34,
                37,
                1,
                18,
                19,
                24,
                25,
                26,
                27,
                31,
                32,
                29,
                30,
                29,
                30,
                33,
                33,
                35,
                36,
                37
              }
            }
          }
        }
      }
    },
    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 { 109, 10, 1 }
      },
      {
        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 12
      },
      {
        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 3
      },
      {
        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 9
      },
      {
        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 '00000371E07BB8006000000000000000000000000001000000003C60
8000000000000001D000001E04184800000C08C5D206B3F592C00482AA0227727070DA0C122122
001E98B93E6CD80C26AAC4F19B84B02874DC11C8E9473000000000040000000000000008000000
000000000000000000'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 "(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)-[4-[(6-methoxyp
yridazin-3-yl)sulfamoyl]anilino]methanesulfonic acid"
      },
      {
        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 "(1,5-dimethyl-3-oxo-2-phenyl-4-pyrazolyl)-[4-[(6-methoxy-3
-pyridazinyl)sulfamoyl]anilino]methanesulfonic acid"
      },
      {
        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 "(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-[4-[(6-methoxypy
ridazin-3-yl)sulfamoyl]anilino]methanesulfonic acid"
      },
      {
        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 "(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-[4-[(6-methoxypy
ridazin-3-yl)sulfamoyl]anilino]methanesulfonic acid"
      },
      {
        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 "(1,5-dimethyl-3-oxidanylidene-2-phenyl-pyrazol-4-yl)-[[4-[
(6-methoxypyridazin-3-yl)sulfamoyl]phenyl]amino]methanesulfonic acid"
      },
      {
        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 "(3-keto-1,5-dimethyl-2-phenyl-3-pyrazolin-4-yl)-[4-[(6-met
hoxypyridazin-3-yl)sulfamoyl]anilino]methanesulfonic acid"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C23H24N6O7S2/c1-15-21(23(30)29(28(15)2)17-7-5-4-6
-8-17)22(38(33,34)35)24-16-9-11-18(12-10-16)37(31,32)27-19-13-14-20(36-3)26-25
-19/h4-14,22,24H,1-3H3,(H,25,27)(H,33,34,35)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "BGLHAKAJGYLSOX-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 { 16, 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 "560.11478947"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C23H24N6O7S2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "560.6"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1=C(C(=O)N(N1C)C2=CC=CC=C2)C(NC3=CC=C(C=C3)S(=O)(=O)NC4=
NN=C(C=C4)OC)S(=O)(=O)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1=C(C(=O)N(N1C)C2=CC=CC=C2)C(NC3=CC=C(C=C3)S(=O)(=O)NC4=
NN=C(C=C4)OC)S(=O)(=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 "2021.10.14"
        },
        value fval { 188, 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 "560.11478947"
      }
    },
    count {
      heavy-atom 38,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}