PC-Compounds ::= {
  {
    id {
      id cid 70376763
    },
    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
      },
      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,
        c,
        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,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        18,
        18,
        18,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        22,
        23,
        23,
        23,
        26,
        27,
        28,
        29,
        29,
        29,
        30,
        30,
        30
      },
      aid2 {
        3,
        4,
        15,
        16,
        5,
        6,
        10,
        17,
        24,
        26,
        29,
        27,
        30,
        23,
        24,
        17,
        22,
        24,
        25,
        44,
        25,
        26,
        25,
        27,
        18,
        31,
        32,
        17,
        19,
        20,
        33,
        34,
        21,
        35,
        36,
        37,
        38,
        22,
        39,
        40,
        41,
        42,
        43,
        28,
        28,
        45,
        46,
        47,
        48,
        49,
        50,
        51
      },
      order {
        double,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        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,
          45,
          46,
          47,
          48,
          49,
          50,
          51
        },
        conformers {
          {
            x {
              { 46124, 10, -4 },
              { 68054, 10, -4 },
              { 44388, 10, -4 },
              { 47861, 10, -4 },
              { 77449, 10, -4 },
              { 58656, 10, -4 },
              { 87749, 10, -4 },
              { 117293, 10, -4 },
              { 111278, 10, -4 },
              { 71474, 10, -4 },
              { 73293, 10, -4 },
              { 84741, 10, -4 },
              { 101017, 10, -4 },
              { 98009, 10, -4 },
              { 36276, 10, -4 },
              { 55972, 10, -4 },
              { 64632, 10, -4 },
              { 29848, 10, -4 },
              { 55972, 10, -4 },
              { 2, 10, 0 },
              { 64632, 10, -4 },
              { 73293, 10, -4 },
              { 65046, 10, -4 },
              { 81321, 10, -4 },
              { 94589, 10, -4 },
              { 110865, 10, -4 },
              { 107857, 10, -4 },
              { 114285, 10, -4 },
              { 127141, 10, -4 },
              { 121126, 10, -4 },
              { 30906, 10, -4 },
              { 38396, 10, -4 },
              { 35218, 10, -4 },
              { 27728, 10, -4 },
              { 50603, 10, -4 },
              { 18923, 10, -4 },
              { 13894, 10, -4 },
              { 21077, 10, -4 },
              { 64632, 10, -4 },
              { 78662, 10, -4 },
              { 60296, 10, -4 },
              { 6106, 10, -3 },
              { 69795, 10, -4 },
              { 80756, 10, -4 },
              { 120391, 10, -4 },
              { 126064, 10, -4 },
              { 133247, 10, -4 },
              { 128218, 10, -4 },
              { 120049, 10, -4 },
              { 127231, 10, -4 },
              { 122202, 10, -4 }
            },
            y {
              { 20229, 10, -4 },
              { 7569, 10, -4 },
              { 30077, 10, -4 },
              { 1038, 10, -3 },
              { 10989, 10, -4 },
              { 4148, 10, -4 },
              { 4095, 10, -4 },
              { -1114, 10, -4 },
              { -35229, 10, -4 },
              { -1828, 10, -4 },
              { 21965, 10, -4 },
              { -12962, 10, -4 },
              { -7038, 10, -4 },
              { -24095, 10, -4 },
              { 18493, 10, -4 },
              { 21965, 10, -4 },
              { 16965, 10, -4 },
              { 26154, 10, -4 },
              { 31965, 10, -4 },
              { 24417, 10, -4 },
              { 36965, 10, -4 },
              { 31965, 10, -4 },
              { -9489, 10, -4 },
              { -3565, 10, -4 },
              { -14699, 10, -4 },
              { -8774, 10, -4 },
              { -25832, 10, -4 },
              { -18171, 10, -4 },
              { -2851, 10, -4 },
              { -36965, 10, -4 },
              { 15393, 10, -4 },
              { 12667, 10, -4 },
              { 29253, 10, -4 },
              { 3198, 10, -3 },
              { 35065, 10, -4 },
              { 30523, 10, -4 },
              { 2334, 10, -3 },
              { 18311, 10, -4 },
              { 43165, 10, -4 },
              { 35065, 10, -4 },
              { -5504, 10, -4 },
              { -14238, 10, -4 },
              { -13474, 10, -4 },
              { -17712, 10, -4 },
              { -19248, 10, -4 },
              { -8956, 10, -4 },
              { -3927, 10, -4 },
              { 3255, 10, -4 },
              { -43071, 10, -4 },
              { -38042, 10, -4 },
              { -3086, 10, -3 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                11,
                11,
                13,
                13,
                14,
                14,
                16,
                16,
                19,
                21,
                26,
                27
              },
              aid2 {
                17,
                22,
                25,
                26,
                25,
                27,
                17,
                19,
                21,
                22,
                28,
                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 { 769, 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 10
      },
      {
        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 1
      },
      {
        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 8
      },
      {
        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 '00000371E07BB8006000000000000000000000000000000000002C58
0000000000000001E000001E04104000000800C5D206BF9596C8140AA80030677470CAD839312A
B009D83C3E6C988C2DE2E4F9D98424286B830EE8E8261000000000000000000000000000000000
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 "3-(4,6-dimethoxypyrimidin-2-yl)-1-methyl-1-[(3-propylsulfo
nyl-2-pyridyl)sulfonyl]urea"
      },
      {
        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 "3-(4,6-dimethoxy-2-pyrimidinyl)-1-methyl-1-[(3-propylsulfo
nyl-2-pyridinyl)sulfonyl]urea"
      },
      {
        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 "3-(4,6-dimethoxypyrimidin-2-yl)-1-methyl-1-(3-propylsulfon
ylpyridin-2-yl)sulfonylurea"
      },
      {
        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 "3-(4,6-dimethoxypyrimidin-2-yl)-1-methyl-1-(3-propylsulfon
ylpyridin-2-yl)sulfonylurea"
      },
      {
        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 "3-(4,6-dimethoxypyrimidin-2-yl)-1-methyl-1-(3-propylsulfon
ylpyridin-2-yl)sulfonyl-urea"
      },
      {
        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-(4,6-dimethoxypyrimidin-2-yl)-1-methyl-1-[(3-propylsulfo
nyl-2-pyridyl)sulfonyl]urea"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C16H21N5O7S2/c1-5-9-29(23,24)11-7-6-8-17-14(11)30
(25,26)21(2)16(22)20-15-18-12(27-3)10-13(19-15)28-4/h6-8,10H,5,9H2,1-4H3,(H,18
,19,20,22)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "GQCDRRNHALGCRC-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 { 14, 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 "459.08824037"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C16H21N5O7S2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "459.5"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CCCS(=O)(=O)C1=C(N=CC=C1)S(=O)(=O)N(C)C(=O)NC2=NC(=CC(=N2)
OC)OC"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CCCS(=O)(=O)C1=C(N=CC=C1)S(=O)(=O)N(C)C(=O)NC2=NC(=CC(=N2)
OC)OC"
      },
      {
        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 { 175, 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 "459.08824037"
      }
    },
    count {
      heavy-atom 30,
      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
    }
  }
}