PC-Compounds ::= {
  {
    id {
      id cid 67593011
    },
    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
      },
      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,
        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,
        5,
        6,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        21,
        24,
        25,
        26,
        27,
        27,
        27,
        28,
        28,
        28
      },
      aid2 {
        3,
        4,
        15,
        16,
        6,
        7,
        10,
        22,
        39,
        24,
        27,
        25,
        28,
        17,
        22,
        17,
        21,
        22,
        23,
        37,
        23,
        24,
        23,
        25,
        17,
        18,
        19,
        29,
        30,
        20,
        31,
        32,
        33,
        34,
        21,
        35,
        36,
        26,
        26,
        38,
        40,
        41,
        42,
        43,
        44,
        45
      },
      order {
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        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,
        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
        },
        conformers {
          {
            x {
              { 35, 10, -1 },
              { 45, 10, -1 },
              { 35, 10, -1 },
              { 35, 10, -1 },
              { 7098, 10, -3 },
              { 45, 10, -1 },
              { 35, 10, -1 },
              { 96961, 10, -4 },
              { 79641, 10, -4 },
              { 5366, 10, -3 },
              { 6232, 10, -3 },
              { 6232, 10, -3 },
              { 79641, 10, -4 },
              { 7098, 10, -3 },
              { 45, 10, -1 },
              { 25, 10, -1 },
              { 5366, 10, -3 },
              { 45, 10, -1 },
              { 2, 10, 0 },
              { 5366, 10, -3 },
              { 6232, 10, -3 },
              { 6232, 10, -3 },
              { 7098, 10, -3 },
              { 88301, 10, -4 },
              { 79641, 10, -4 },
              { 88301, 10, -4 },
              { 105622, 10, -4 },
              { 88301, 10, -4 },
              { 19174, 10, -4 },
              { 26076, 10, -4 },
              { 3963, 10, -3 },
              { 2537, 10, -3 },
              { 169, 10, -2 },
              { 1463, 10, -3 },
              { 5366, 10, -3 },
              { 6769, 10, -3 },
              { 56951, 10, -4 },
              { 9367, 10, -3 },
              { 3963, 10, -3 },
              { 102522, 10, -4 },
              { 110991, 10, -4 },
              { 108722, 10, -4 },
              { 85201, 10, -4 },
              { 9367, 10, -3 },
              { 91401, 10, -4 }
            },
            y {
              { 25, 10, -1 },
              { 5, 10, -1 },
              { 35, 10, -1 },
              { 14999, 10, -4 },
              { 1, 10, 0 },
              { -5, 10, -1 },
              { 5, 10, -1 },
              { -5, 10, -1 },
              { -35, 10, -1 },
              { 1, 10, 0 },
              { 25, 10, -1 },
              { -5, 10, -1 },
              { -5, 10, -1 },
              { -2, 10, 0 },
              { 25, 10, -1 },
              { 25, 10, -1 },
              { 2, 10, 0 },
              { 35, 10, -1 },
              { 33661, 10, -4 },
              { 4, 10, 0 },
              { 35, 10, -1 },
              { 5, 10, -1 },
              { -1, 10, 0 },
              { -1, 10, 0 },
              { -25, 10, -1 },
              { -2, 10, 0 },
              { -1, 10, 0 },
              { -4, 10, 0 },
              { 2288, 10, -3 },
              { 18894, 10, -4 },
              { 381, 10, -2 },
              { 36761, 10, -4 },
              { 3903, 10, -3 },
              { 30561, 10, -4 },
              { 462, 10, -2 },
              { 381, 10, -2 },
              { -81, 10, -2 },
              { -231, 10, -2 },
              { -81, 10, -2 },
              { -15369, 10, -4 },
              { -131, 10, -2 },
              { -4631, 10, -4 },
              { -45369, 10, -4 },
              { -431, 10, -2 },
              { -34631, 10, -4 }
            },
            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,
                24,
                25
              },
              aid2 {
                17,
                21,
                23,
                24,
                23,
                25,
                17,
                18,
                20,
                21,
                26,
                26
              }
            }
          }
        }
      }
    },
    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 { 647, 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 11
      },
      {
        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 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
0000000000000001E000001E04104800000800C5D206BFB596C8148AA80032677470C28829312A
B009D83C3E6C988C2DE2E4F9D98424286B850EE8E8261000000000000000000000000000000000
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 "2-[[(3-ethylsulfonyl-2-pyridyl)-sulfino-carbamoyl]amino]-4
,6-dimethoxy-pyrimidine"
      },
      {
        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 "2-[[[(3-ethylsulfonyl-2-pyridinyl)-sulfinoamino]-oxomethyl
]amino]-4,6-dimethoxypyrimidine"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-[[(3-ethylsulfonylpyridin-2-yl)-sulfinocarbamoyl]amino]-
4,6-dimethoxypyrimidine"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-[[(3-ethylsulfonylpyridin-2-yl)-sulfinocarbamoyl]amino]-
4,6-dimethoxypyrimidine"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-[[(3-ethylsulfonylpyridin-2-yl)-sulfino-carbamoyl]amino]
-4,6-dimethoxy-pyrimidine"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-[[(3-esyl-2-pyridyl)-sulfino-carbamoyl]amino]-4,6-dimeth
oxy-pyrimidine"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C14H17N5O7S2/c1-4-28(23,24)9-6-5-7-15-12(9)19(27(
21)22)14(20)18-13-16-10(25-2)8-11(17-13)26-3/h5-8H,4H2,1-3H3,(H,21,22)(H,16,17
,18,20)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "YHLIQYDGKSLIHN-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 { 14, 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 "431.05694025"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C14H17N5O7S2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "431.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CCS(=O)(=O)C1=C(N=CC=C1)N(C(=O)NC2=NC(=CC(=N2)OC)OC)S(=O)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CCS(=O)(=O)C1=C(N=CC=C1)N(C(=O)NC2=NC(=CC(=N2)OC)OC)S(=O)O"
      },
      {
        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 { 189, 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 "431.05694025"
      }
    },
    count {
      heavy-atom 28,
      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
    }
  }
}