PC-Compounds ::= {
  {
    id {
      id cid 70139325
    },
    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,
        63,
        64,
        65,
        66,
        67,
        68,
        69,
        70,
        71,
        72,
        73,
        74,
        75,
        76,
        77,
        78,
        79,
        80,
        81,
        82,
        83,
        84
      },
      element {
        cl,
        s,
        s,
        f,
        f,
        f,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        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,
        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,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 17,
          value -1
        },
        {
          aid 24,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        2,
        3,
        3,
        3,
        3,
        4,
        5,
        6,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        22,
        23,
        23,
        23,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        27,
        28,
        28,
        28,
        29,
        29,
        29,
        30,
        30,
        31,
        32,
        34,
        34,
        34,
        35,
        35,
        36,
        38,
        38,
        39,
        39,
        39,
        40,
        40,
        40,
        41,
        42,
        42,
        43,
        44,
        48,
        48,
        48,
        49,
        50,
        51,
        51,
        51,
        52,
        53,
        53,
        53,
        54,
        54,
        54
      },
      aid2 {
        41,
        7,
        8,
        21,
        28,
        9,
        10,
        21,
        22,
        47,
        47,
        47,
        30,
        38,
        34,
        37,
        45,
        48,
        33,
        37,
        45,
        24,
        24,
        49,
        53,
        50,
        54,
        27,
        33,
        61,
        33,
        46,
        66,
        31,
        46,
        49,
        46,
        50,
        55,
        56,
        57,
        58,
        59,
        60,
        31,
        32,
        37,
        32,
        35,
        36,
        62,
        40,
        45,
        63,
        36,
        64,
        65,
        41,
        42,
        43,
        44,
        47,
        67,
        68,
        69,
        43,
        44,
        70,
        71,
        72,
        51,
        73,
        74,
        52,
        52,
        75,
        76,
        77,
        78,
        79,
        80,
        81,
        82,
        83,
        84
      },
      order {
        single,
        double,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 34,
        above 12,
        top 40,
        bottom 45,
        below 63,
        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,
          63,
          64,
          65,
          66,
          67,
          68,
          69,
          70,
          71,
          72,
          73,
          74,
          75,
          76,
          77,
          78,
          79,
          80,
          81,
          82,
          83,
          84
        },
        conformers {
          {
            x {
              { 186623, 10, -4 },
              { 91972, 10, -4 },
              { 74651, 10, -4 },
              { 169303, 10, -4 },
              { 179303, 10, -4 },
              { 159303, 10, -4 },
              { 96972, 10, -4 },
              { 86972, 10, -4 },
              { 79651, 10, -4 },
              { 69651, 10, -4 },
              { 169303, 10, -4 },
              { 160643, 10, -4 },
              { 169303, 10, -4 },
              { 57331, 10, -4 },
              { 143322, 10, -4 },
              { 177963, 10, -4 },
              { 126002, 10, -4 },
              { 134662, 10, -4 },
              { 1403, 10, -3 },
              { 3135, 10, -3 },
              { 83312, 10, -4 },
              { 65991, 10, -4 },
              { 48671, 10, -4 },
              { 134662, 10, -4 },
              { 3135, 10, -3 },
              { 4001, 10, -3 },
              { 83312, 10, -4 },
              { 100632, 10, -4 },
              { 151982, 10, -4 },
              { 160643, 10, -4 },
              { 143322, 10, -4 },
              { 160643, 10, -4 },
              { 57331, 10, -4 },
              { 160643, 10, -4 },
              { 151982, 10, -4 },
              { 143322, 10, -4 },
              { 151982, 10, -4 },
              { 169303, 10, -4 },
              { 169303, 10, -4 },
              { 151982, 10, -4 },
              { 177963, 10, -4 },
              { 160643, 10, -4 },
              { 177963, 10, -4 },
              { 160643, 10, -4 },
              { 169303, 10, -4 },
              { 4001, 10, -3 },
              { 169303, 10, -4 },
              { 177963, 10, -4 },
              { 2269, 10, -3 },
              { 3135, 10, -3 },
              { 177963, 10, -4 },
              { 2269, 10, -3 },
              { 5369, 10, -4 },
              { 2269, 10, -3 },
              { 89512, 10, -4 },
              { 83312, 10, -4 },
              { 77112, 10, -4 },
              { 97532, 10, -4 },
              { 106002, 10, -4 },
              { 103732, 10, -4 },
              { 65991, 10, -4 },
              { 166012, 10, -4 },
              { 166012, 10, -4 },
              { 151982, 10, -4 },
              { 137953, 10, -4 },
              { 48671, 10, -4 },
              { 155082, 10, -4 },
              { 146613, 10, -4 },
              { 148882, 10, -4 },
              { 155273, 10, -4 },
              { 183332, 10, -4 },
              { 155273, 10, -4 },
              { 180084, 10, -4 },
              { 184069, 10, -4 },
              { 184163, 10, -4 },
              { 177963, 10, -4 },
              { 171763, 10, -4 },
              { 1732, 10, -3 },
              { 8469, 10, -4 },
              { 0, 10, 0 },
              { 2269, 10, -4 },
              { 2579, 10, -3 },
              { 1732, 10, -3 },
              { 1959, 10, -3 }
            },
            y {
              { 4, 10, 0 },
              { 53515, 10, -4 },
              { 53515, 10, -4 },
              { 0, 10, 0 },
              { 1, 10, 0 },
              { 1, 10, 0 },
              { 62176, 10, -4 },
              { 44855, 10, -4 },
              { 44855, 10, -4 },
              { 62176, 10, -4 },
              { 5, 10, 0 },
              { 85, 10, -1 },
              { 11, 10, 0 },
              { 63515, 10, -4 },
              { 85, 10, -1 },
              { 95, 10, -1 },
              { 65, 10, -1 },
              { 8, 10, 0 },
              { 48515, 10, -4 },
              { 78515, 10, -4 },
              { 58515, 10, -4 },
              { 48515, 10, -4 },
              { 48515, 10, -4 },
              { 7, 10, 0 },
              { 48515, 10, -4 },
              { 63515, 10, -4 },
              { 68515, 10, -4 },
              { 48515, 10, -4 },
              { 7, 10, 0 },
              { 55, 10, -1 },
              { 65, 10, -1 },
              { 65, 10, -1 },
              { 53515, 10, -4 },
              { 95, 10, -1 },
              { 5, 10, 0 },
              { 55, 10, -1 },
              { 8, 10, 0 },
              { 4, 10, 0 },
              { 2, 10, 0 },
              { 1, 10, 1 },
              { 35, 10, -1 },
              { 35, 10, -1 },
              { 25, 10, -1 },
              { 25, 10, -1 },
              { 1, 10, 1 },
              { 53515, 10, -4 },
              { 1, 10, 0 },
              { 115, 10, -1 },
              { 53515, 10, -4 },
              { 68515, 10, -4 },
              { 125, 10, -1 },
              { 63515, 10, -4 },
              { 53515, 10, -4 },
              { 83515, 10, -4 },
              { 68515, 10, -4 },
              { 74715, 10, -4 },
              { 68515, 10, -4 },
              { 43146, 10, -4 },
              { 45415, 10, -4 },
              { 53885, 10, -4 },
              { 42315, 10, -4 },
              { 681, 10, -2 },
              { 919, 10, -2 },
              { 438, 10, -2 },
              { 519, 10, -2 },
              { 42315, 10, -4 },
              { 105369, 10, -4 },
              { 1031, 10, -2 },
              { 94631, 10, -4 },
              { 381, 10, -2 },
              { 219, 10, -2 },
              { 219, 10, -2 },
              { 109174, 10, -4 },
              { 116077, 10, -4 },
              { 125, 10, -1 },
              { 1312, 10, -2 },
              { 125, 10, -1 },
              { 66615, 10, -4 },
              { 58885, 10, -4 },
              { 56615, 10, -4 },
              { 48146, 10, -4 },
              { 88885, 10, -4 },
              { 86615, 10, -4 },
              { 78146, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                25,
                25,
                26,
                26,
                29,
                29,
                30,
                30,
                31,
                34,
                35,
                38,
                38,
                39,
                39,
                41,
                42,
                49,
                50
              },
              aid2 {
                46,
                49,
                46,
                50,
                31,
                32,
                32,
                35,
                36,
                40,
                36,
                41,
                42,
                43,
                44,
                43,
                44,
                52,
                52
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2012.11.26"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value fval { 126, 10, 1 }
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Acceptor",
          datatype uint,
          implementation "E_NHACCEPTORS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 20
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 2
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 14
      },
      {
        urn {
          label "Fingerprint",
          name "SubStructure Keys",
          datatype fingerprint,
          parameters "extended 2",
          implementation "E_SCREEN",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value binary '00000371E07BBD806400000000000000000000000000000000003C60
8000000000000001D000001F06144000000C1EA19A36B3DE96D85402A90224F27F728288292527
E0299821766FDA8D2F3BC5FFDF863DA8EFC11F4AE9E7FAC8308E20400120000208004080024000
041000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "1-(4,6-dimethoxypyrimidin-2-yl)-3-[methyl(methylsulfonyl)s
ulfamoyl]urea;(2-ethoxy-1-methyl-2-oxo-ethyl)
 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-benzoate"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic
 acid (1-ethoxy-1-oxopropan-2-yl)
 ester;1-(4,6-dimethoxy-2-pyrimidinyl)-3-[methyl(methylsulfonyl)sulfamoyl]urea"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "1-(4,6-dimethoxypyrimidin-2-yl)-3-[methyl(methylsulfonyl)s
ulfamoyl]urea;(1-ethoxy-1-oxopropan-2-yl)
 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "1-(4,6-dimethoxypyrimidin-2-yl)-3-[methyl(methylsulfonyl)s
ulfamoyl]urea;(1-ethoxy-1-oxopropan-2-yl)
 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "1-(4,6-dimethoxypyrimidin-2-yl)-3-[methyl(methylsulfonyl)s
ulfamoyl]urea;(1-ethoxy-1-oxidanylidene-propan-2-yl)
 5-[2-chloranyl-4-(trifluoromethyl)phenoxy]-2-nitro-benzoate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-benzoic
 acid (2-ethoxy-2-keto-1-methyl-ethyl)
 ester;1-(4,6-dimethoxypyrimidin-2-yl)-3-[mesyl(methyl)sulfamoyl]urea"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C19H15ClF3NO7.C9H15N5O7S2/c1-3-29-17(25)10(2)30-1
8(26)13-9-12(5-6-15(13)24(27)28)31-16-7-4-11(8-14(16)20)19(21,22)23;1-14(22(4,
16)17)23(18,19)13-9(15)12-8-10-6(20-2)5-7(11-8)21-3/h4-10H,3H2,1-2H3;5H,1-4H3,
(H2,10,11,12,13,15)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "LTJFHTWBIXRFFD-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "830.0902042"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C28H30ClF3N6O14S2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "831.2"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CCOC(=O)C(C)OC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl
)[N+](=O)[O-].CN(S(=O)(=O)C)S(=O)(=O)NC(=O)NC1=NC(=CC(=N1)OC)OC"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CCOC(=O)C(C)OC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl
)[N+](=O)[O-].CN(S(=O)(=O)C)S(=O)(=O)NC(=O)NC1=NC(=CC(=N1)OC)OC"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value fval { 281, 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 "830.0902042"
      }
    },
    count {
      heavy-atom 54,
      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 2,
      tautomers -1
    }
  }
}