PC-Compounds ::= {
  {
    id {
      id cid 67704242
    },
    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
      },
      element {
        s,
        s,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        2,
        2,
        2,
        7,
        8,
        8,
        9,
        9,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        22,
        22,
        23,
        24,
        24,
        24,
        25,
        26,
        27,
        28,
        28,
        28,
        29,
        29,
        29
      },
      aid2 {
        3,
        4,
        10,
        15,
        5,
        6,
        10,
        17,
        16,
        25,
        28,
        26,
        29,
        16,
        16,
        21,
        32,
        15,
        22,
        21,
        25,
        21,
        26,
        18,
        19,
        30,
        20,
        31,
        24,
        33,
        23,
        34,
        23,
        35,
        36,
        37,
        38,
        39,
        27,
        27,
        40,
        41,
        42,
        43,
        44,
        45,
        46
      },
      order {
        double,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 17,
        ltop 2,
        lbottom 30,
        right 19,
        rtop 24,
        rbottom 33,
        parity any,
        type planar
      }
    },
    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
        },
        conformers {
          {
            x {
              { 89282, 10, -4 },
              { 80622, 10, -4 },
              { 94282, 10, -4 },
              { 84282, 10, -4 },
              { 90622, 10, -4 },
              { 70622, 10, -4 },
              { 71962, 10, -4 },
              { 2866, 10, -3 },
              { 45981, 10, -4 },
              { 80622, 10, -4 },
              { 63301, 10, -4 },
              { 97942, 10, -4 },
              { 45981, 10, -4 },
              { 54641, 10, -4 },
              { 97942, 10, -4 },
              { 71962, 10, -4 },
              { 80622, 10, -4 },
              { 106603, 10, -4 },
              { 89282, 10, -4 },
              { 115263, 10, -4 },
              { 54641, 10, -4 },
              { 106603, 10, -4 },
              { 115263, 10, -4 },
              { 89282, 10, -4 },
              { 3732, 10, -3 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 2, 10, 0 },
              { 3732, 10, -3 },
              { 75252, 10, -4 },
              { 106603, 10, -4 },
              { 63301, 10, -4 },
              { 94651, 10, -4 },
              { 120632, 10, -4 },
              { 106603, 10, -4 },
              { 120632, 10, -4 },
              { 83082, 10, -4 },
              { 89282, 10, -4 },
              { 95482, 10, -4 },
              { 31951, 10, -4 },
              { 231, 10, -2 },
              { 14631, 10, -4 },
              { 169, 10, -2 },
              { 4042, 10, -3 },
              { 31951, 10, -4 },
              { 3422, 10, -3 }
            },
            y {
              { 5, 10, -1 },
              { -1, 10, 0 },
              { -366, 10, -3 },
              { 1366, 10, -3 },
              { -1, 10, 0 },
              { -1, 10, 0 },
              { 15, 10, -1 },
              { 0, 10, 0 },
              { 3, 10, 0 },
              { -0, 10, 0 },
              { 0, 10, 0 },
              { 2, 10, 0 },
              { 0, 10, 0 },
              { 15, 10, -1 },
              { 1, 10, 0 },
              { 5, 10, -1 },
              { -2, 10, 0 },
              { 5, 10, -1 },
              { -25, 10, -1 },
              { 1, 10, 0 },
              { 5, 10, -1 },
              { 25, 10, -1 },
              { 2, 10, 0 },
              { -35, 10, -1 },
              { 5, 10, -1 },
              { 2, 10, 0 },
              { 15, 10, -1 },
              { 5, 10, -1 },
              { 35, 10, -1 },
              { -231, 10, -2 },
              { -12, 10, -2 },
              { -62, 10, -2 },
              { -219, 10, -2 },
              { 69, 10, -2 },
              { 312, 10, -2 },
              { 231, 10, -2 },
              { -35, 10, -1 },
              { -412, 10, -2 },
              { -35, 10, -1 },
              { 181, 10, -2 },
              { 10369, 10, -4 },
              { 81, 10, -2 },
              { -369, 10, -4 },
              { 40369, 10, -4 },
              { 381, 10, -2 },
              { 29631, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                crossed,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                12,
                12,
                13,
                13,
                14,
                14,
                15,
                17,
                18,
                20,
                22,
                25,
                26
              },
              aid2 {
                15,
                22,
                21,
                25,
                21,
                26,
                18,
                19,
                20,
                23,
                23,
                27,
                27
              }
            }
          }
        }
      }
    },
    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 { 779, 10, 0 }
      },
      {
        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 10
      },
      {
        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 1
      },
      {
        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 7
      },
      {
        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 '00000371E073B8006000000000000000000000000000000000002C58
0000000000000001E000001E04104000000800C5D206BF9596C81402A80030677470CAD8393122
A009D8383E6C988C2DE2C4F9D98424286B810EC8E8261000000000000000000000000000000000
000000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "3-(4,6-dimethoxypyrimidin-2-yl)-1-prop-1-enylsulfonyl-1-(2
-pyridylsulfonyl)urea"
      },
      {
        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 "3-(4,6-dimethoxy-2-pyrimidinyl)-1-prop-1-enylsulfonyl-1-(2
-pyridinylsulfonyl)urea"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "3-(4,6-dimethoxypyrimidin-2-yl)-1-prop-1-enylsulfonyl-1-py
ridin-2-ylsulfonylurea"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "3-(4,6-dimethoxypyrimidin-2-yl)-1-prop-1-enylsulfonyl-1-py
ridin-2-ylsulfonylurea"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "3-(4,6-dimethoxypyrimidin-2-yl)-1-prop-1-enylsulfonyl-1-py
ridin-2-ylsulfonyl-urea"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "3-(4,6-dimethoxypyrimidin-2-yl)-1-prop-1-enylsulfonyl-1-(2
-pyridylsulfonyl)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/C15H17N5O7S2/c1-4-9-28(22,23)20(29(24,25)13-7-5-6
-8-16-13)15(21)19-14-17-11(26-2)10-12(18-14)27-3/h4-10H,1-3H3,(H,17,18,19,21)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "BPYVTRQKUSKVIJ-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2019.06.18"
        },
        value fval { 16, 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 "443.05694025"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C15H17N5O7S2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "443.5"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CC=CS(=O)(=O)N(C(=O)NC1=NC(=CC(=N1)OC)OC)S(=O)(=O)C2=CC=CC
=N2"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CC=CS(=O)(=O)N(C(=O)NC1=NC(=CC(=N1)OC)OC)S(=O)(=O)C2=CC=CC
=N2"
      },
      {
        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 { 175, 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 "443.05694025"
      }
    },
    count {
      heavy-atom 29,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 0,
      bond-chiral-undef 1,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}