PC-Compounds ::= {
  {
    id {
      id cid 2746740
    },
    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
      },
      element {
        cl,
        s,
        s,
        o,
        o,
        o,
        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
      },
      charge {
        {
          aid 5,
          value -1
        },
        {
          aid 10,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        11,
        11,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        17,
        17,
        18,
        19,
        19,
        20,
        20,
        22,
        22,
        23,
        23,
        25,
        26
      },
      aid2 {
        24,
        12,
        21,
        21,
        25,
        16,
        10,
        10,
        11,
        16,
        27,
        15,
        16,
        31,
        21,
        26,
        25,
        12,
        13,
        14,
        17,
        28,
        18,
        29,
        19,
        20,
        18,
        30,
        32,
        22,
        33,
        23,
        34,
        24,
        35,
        24,
        36,
        26,
        37
      },
      order {
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 114121, 10, -4 },
              { 535, 10, -2 },
              { 43794, 10, -4 },
              { 88141, 10, -4 },
              { 2, 10, 0 },
              { 35823, 10, -4 },
              { 7082, 10, -3 },
              { 7948, 10, -3 },
              { 35704, 10, -4 },
              { 29945, 10, -4 },
              { 7082, 10, -3 },
              { 6216, 10, -3 },
              { 7948, 10, -3 },
              { 6216, 10, -3 },
              { 88141, 10, -4 },
              { 7948, 10, -3 },
              { 7948, 10, -3 },
              { 7082, 10, -3 },
              { 96801, 10, -4 },
              { 88141, 10, -4 },
              { 44839, 10, -4 },
              { 105461, 10, -4 },
              { 96801, 10, -4 },
              { 105461, 10, -4 },
              { 34013, 10, -4 },
              { 29013, 10, -4 },
              { 65451, 10, -4 },
              { 8485, 10, -3 },
              { 5679, 10, -3 },
              { 8485, 10, -3 },
              { 74111, 10, -4 },
              { 7082, 10, -3 },
              { 96801, 10, -4 },
              { 82771, 10, -4 },
              { 11083, 10, -3 },
              { 96801, 10, -4 },
              { 22846, 10, -4 }
            },
            y {
              { 39625, 10, -4 },
              { -5375, 10, -4 },
              { -2032, 10, -3 },
              { 4625, 10, -4 },
              { -3258, 10, -3 },
              { -39625, 10, -4 },
              { 4625, 10, -4 },
              { 19625, 10, -4 },
              { -6308, 10, -4 },
              { -31535, 10, -4 },
              { -5375, 10, -4 },
              { -10375, 10, -4 },
              { -10375, 10, -4 },
              { -20375, 10, -4 },
              { 24625, 10, -4 },
              { 9625, 10, -4 },
              { -20375, 10, -4 },
              { -25375, 10, -4 },
              { 19625, 10, -4 },
              { 34625, 10, -4 },
              { -10375, 10, -4 },
              { 24625, 10, -4 },
              { 39625, 10, -4 },
              { 34625, 10, -4 },
              { -22399, 10, -4 },
              { -13739, 10, -4 },
              { 7725, 10, -4 },
              { -7275, 10, -4 },
              { -23475, 10, -4 },
              { -23475, 10, -4 },
              { 22725, 10, -4 },
              { -31575, 10, -4 },
              { 13425, 10, -4 },
              { 37725, 10, -4 },
              { 21525, 10, -4 },
              { 45825, 10, -4 },
              { -13091, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                3,
                3,
                9,
                9,
                11,
                11,
                12,
                13,
                14,
                15,
                15,
                17,
                19,
                20,
                22,
                23,
                25
              },
              aid2 {
                21,
                25,
                21,
                26,
                12,
                13,
                14,
                17,
                18,
                19,
                20,
                18,
                22,
                23,
                24,
                24,
                26
              }
            }
          }
        }
      }
    },
    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 { 502, 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 6
      },
      {
        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 '00000371C07BB0006400000000000000000000000001600000003060
0000000000000001D000001E0614000000080AC152243DC192D85008AD003467570082F1A0711F
3868C81C08768A886022E1939194200868948248C8271000000000004000000001000000800000
000200000000000000'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-(4-chlorophenyl)-3-[2-(5-nitrothiazol-2-yl)sulfanylpheny
l]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-(4-chlorophenyl)-3-[2-[(5-nitro-2-thiazolyl)thio]phenyl]
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-(4-chlorophenyl)-3-[2-[(5-nitro-1,3-thiazol-2-yl)sulfany
l]phenyl]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-(4-chlorophenyl)-3-[2-[(5-nitro-1,3-thiazol-2-yl)sulfany
l]phenyl]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-(4-chlorophenyl)-3-[2-[(5-nitro-1,3-thiazol-2-yl)sulfany
l]phenyl]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-(4-chlorophenyl)-3-[2-[(5-nitrothiazol-2-yl)thio]phenyl]
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/C16H11ClN4O3S2/c17-10-5-7-11(8-6-10)19-15(22)20-1
2-3-1-2-4-13(12)25-16-18-9-14(26-16)21(23)24/h1-9H,(H2,19,20,22)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "YBDWXTQHXYSWMH-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 { 47, 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 "405.9961103"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C16H11ClN4O3S2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "406.9"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1=CC=C(C(=C1)NC(=O)NC2=CC=C(C=C2)Cl)SC3=NC=C(S3)[N+](=O)[
O-]"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1=CC=C(C(=C1)NC(=O)NC2=CC=C(C=C2)Cl)SC3=NC=C(S3)[N+](=O)[
O-]"
      },
      {
        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 { 153, 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 "405.9961103"
      }
    },
    count {
      heavy-atom 26,
      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
    }
  }
}