PC-Compounds ::= {
  {
    id {
      id cid 70385573
    },
    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
      },
      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,
        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,
        17,
        17,
        17,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        21,
        21,
        21,
        22,
        25,
        26,
        27,
        28,
        28,
        28,
        29,
        29,
        29
      },
      aid2 {
        3,
        4,
        15,
        17,
        5,
        6,
        10,
        16,
        23,
        25,
        28,
        26,
        29,
        21,
        23,
        16,
        22,
        23,
        24,
        41,
        24,
        25,
        24,
        26,
        16,
        18,
        19,
        30,
        31,
        20,
        32,
        33,
        34,
        35,
        22,
        36,
        37,
        38,
        39,
        40,
        27,
        27,
        42,
        43,
        44,
        45,
        46,
        47,
        48
      },
      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,
        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
        },
        conformers {
          {
            x {
              { 36276, 10, -4 },
              { 58205, 10, -4 },
              { 34539, 10, -4 },
              { 38013, 10, -4 },
              { 67601, 10, -4 },
              { 48807, 10, -4 },
              { 779, 10, -2 },
              { 107445, 10, -4 },
              { 101429, 10, -4 },
              { 61626, 10, -4 },
              { 63444, 10, -4 },
              { 74893, 10, -4 },
              { 91169, 10, -4 },
              { 88161, 10, -4 },
              { 46124, 10, -4 },
              { 54784, 10, -4 },
              { 26428, 10, -4 },
              { 46124, 10, -4 },
              { 2, 10, 0 },
              { 54784, 10, -4 },
              { 55197, 10, -4 },
              { 63444, 10, -4 },
              { 71473, 10, -4 },
              { 84741, 10, -4 },
              { 101017, 10, -4 },
              { 98009, 10, -4 },
              { 104437, 10, -4 },
              { 117293, 10, -4 },
              { 111277, 10, -4 },
              { 21058, 10, -4 },
              { 28548, 10, -4 },
              { 40754, 10, -4 },
              { 2475, 10, -3 },
              { 16015, 10, -4 },
              { 1525, 10, -3 },
              { 54784, 10, -4 },
              { 50448, 10, -4 },
              { 51212, 10, -4 },
              { 59947, 10, -4 },
              { 68814, 10, -4 },
              { 70908, 10, -4 },
              { 110543, 10, -4 },
              { 116216, 10, -4 },
              { 123399, 10, -4 },
              { 118369, 10, -4 },
              { 110201, 10, -4 },
              { 117383, 10, -4 },
              { 112354, 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 },
              { 21965, 10, -4 },
              { 16965, 10, -4 },
              { 18493, 10, -4 },
              { 31965, 10, -4 },
              { 26154, 10, -4 },
              { 36965, 10, -4 },
              { -9489, 10, -4 },
              { 31965, 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 },
              { 35065, 10, -4 },
              { 30139, 10, -4 },
              { 30903, 10, -4 },
              { 22168, 10, -4 },
              { 43165, 10, -4 },
              { -5504, 10, -4 },
              { -14238, 10, -4 },
              { -13474, 10, -4 },
              { 35065, 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,
                15,
                15,
                18,
                20,
                25,
                26
              },
              aid2 {
                16,
                22,
                24,
                25,
                24,
                26,
                16,
                18,
                20,
                22,
                27,
                27
              }
            }
          }
        }
      }
    },
    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 { 753, 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 7
      },
      {
        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 '00000371E073B8006000000000000000000000000000000000002C58
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-[(3-ethylsulfonyl-2-pyri
dyl)sulfonyl]-1-methyl-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-[(3-ethylsulfonyl-2-pyri
dinyl)sulfonyl]-1-methylurea"
      },
      {
        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-(3-ethylsulfonylpyridin-
2-yl)sulfonyl-1-methylurea"
      },
      {
        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-(3-ethylsulfonylpyridin-
2-yl)sulfonyl-1-methylurea"
      },
      {
        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-(3-ethylsulfonylpyridin-
2-yl)sulfonyl-1-methyl-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-[(3-esyl-2-pyridyl)sulfo
nyl]-1-methyl-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/C15H19N5O7S2/c1-5-28(22,23)10-7-6-8-16-13(10)29(2
4,25)20(2)15(21)19-14-17-11(26-3)9-12(18-14)27-4/h6-9H,5H2,1-4H3,(H,17,18,19,2
1)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "UHKZQRSHANZUSK-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 { 9, 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 "445.07259031"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C15H19N5O7S2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "445.5"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CCS(=O)(=O)C1=C(N=CC=C1)S(=O)(=O)N(C)C(=O)NC2=NC(=CC(=N2)O
C)OC"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CCS(=O)(=O)C1=C(N=CC=C1)S(=O)(=O)N(C)C(=O)NC2=NC(=CC(=N2)O
C)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 "445.07259031"
      }
    },
    count {
      heavy-atom 29,
      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
    }
  }
}