PC-Compounds ::= {
  {
    id {
      id cid 47491
    },
    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
      },
      element {
        cl,
        s,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        2,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        18,
        20,
        22,
        22,
        22,
        23,
        23,
        23
      },
      aid2 {
        13,
        3,
        4,
        7,
        12,
        17,
        21,
        23,
        17,
        24,
        17,
        19,
        29,
        19,
        20,
        19,
        21,
        20,
        21,
        13,
        14,
        15,
        16,
        25,
        18,
        26,
        18,
        27,
        28,
        22,
        30,
        31,
        32,
        33,
        34,
        35
      },
      order {
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { 4732, 10, -3 },
              { 3, 10, 0 },
              { 2, 10, 0 },
              { 4, 10, 0 },
              { 4732, 10, -3 },
              { 73301, 10, -4 },
              { 3, 10, 0 },
              { 3866, 10, -3 },
              { 4732, 10, -3 },
              { 55981, 10, -4 },
              { 64641, 10, -4 },
              { 3, 10, 0 },
              { 3866, 10, -3 },
              { 2134, 10, -3 },
              { 3866, 10, -3 },
              { 2134, 10, -3 },
              { 3866, 10, -3 },
              { 3, 10, 0 },
              { 4732, 10, -3 },
              { 55981, 10, -4 },
              { 64641, 10, -4 },
              { 55981, 10, -4 },
              { 81962, 10, -4 },
              { 24631, 10, -4 },
              { 1597, 10, -3 },
              { 4403, 10, -3 },
              { 1597, 10, -3 },
              { 3, 10, 0 },
              { 33291, 10, -4 },
              { 49781, 10, -4 },
              { 55981, 10, -4 },
              { 62181, 10, -4 },
              { 78862, 10, -4 },
              { 87331, 10, -4 },
              { 85062, 10, -4 }
            },
            y {
              { 225, 10, -2 },
              { 125, 10, -2 },
              { 125, 10, -2 },
              { 125, 10, -2 },
              { 25, 10, -2 },
              { -125, 10, -2 },
              { 25, 10, -2 },
              { -125, 10, -2 },
              { -275, 10, -2 },
              { -125, 10, -2 },
              { -275, 10, -2 },
              { 225, 10, -2 },
              { 275, 10, -2 },
              { 275, 10, -2 },
              { 375, 10, -2 },
              { 375, 10, -2 },
              { -25, 10, -2 },
              { 425, 10, -2 },
              { -175, 10, -2 },
              { -325, 10, -2 },
              { -175, 10, -2 },
              { -425, 10, -2 },
              { -175, 10, -2 },
              { -6, 10, -2 },
              { 244, 10, -2 },
              { 406, 10, -2 },
              { 406, 10, -2 },
              { 487, 10, -2 },
              { -156, 10, -2 },
              { -425, 10, -2 },
              { -487, 10, -2 },
              { -425, 10, -2 },
              { -22869, 10, -4 },
              { -206, 10, -2 },
              { -12131, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                9,
                9,
                10,
                10,
                11,
                11,
                12,
                12,
                13,
                14,
                15,
                16
              },
              aid2 {
                19,
                20,
                19,
                21,
                20,
                21,
                13,
                14,
                15,
                16,
                18,
                18
              }
            }
          }
        }
      }
    },
    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 { 514, 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 7
      },
      {
        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 2
      },
      {
        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 4
      },
      {
        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 '00000371C073B8004400000000000000000000000000000000003C40
0000000000000001C000001E06104000000802815322331186C81402A800226234704280192005
A0098818100288882822811B108020002881020888070000000000000000000000800000000000
000100000000000000'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 "1-(2-chlorophenyl)sulfonyl-3-(4-methoxy-6-methyl-1,3,5-tri
azin-2-yl)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 "1-(2-chlorophenyl)sulfonyl-3-(4-methoxy-6-methyl-1,3,5-tri
azin-2-yl)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 "1-(2-chlorophenyl)sulfonyl-3-(4-methoxy-6-methyl-1,3,5-tri
azin-2-yl)urea"
      },
      {
        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 "1-(2-chlorophenyl)sulfonyl-3-(4-methoxy-6-methyl-1,3,5-tri
azin-2-yl)urea"
      },
      {
        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 "1-(2-chlorophenyl)sulfonyl-3-(4-methoxy-6-methyl-1,3,5-tri
azin-2-yl)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 "1-(2-chlorophenyl)sulfonyl-3-(4-methoxy-6-methyl-s-triazin
-2-yl)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/C12H12ClN5O4S/c1-7-14-10(17-12(15-7)22-2)16-11(19
)18-23(20,21)9-6-4-3-5-8(9)13/h3-6H,1-2H3,(H2,14,15,16,17,18,19)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "VJYIFXVZLXQVHO-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 { 23, 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 "357.0298527"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C12H12ClN5O4S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "357.77"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2Cl"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2Cl"
      },
      {
        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 { 132, 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 "357.0298527"
      }
    },
    count {
      heavy-atom 23,
      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 81
    }
  }
}