PC-Compounds ::= {
  {
    id {
      id cid 25162768
    },
    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,
        52,
        53,
        54
      },
      element {
        s,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        12,
        12,
        12,
        13,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        19,
        21,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        26,
        27,
        27,
        27,
        30,
        30,
        30,
        31,
        32,
        32,
        32,
        33,
        33,
        33
      },
      aid2 {
        19,
        20,
        14,
        30,
        16,
        32,
        27,
        29,
        28,
        29,
        31,
        13,
        20,
        20,
        28,
        39,
        22,
        31,
        46,
        34,
        13,
        14,
        15,
        19,
        17,
        16,
        35,
        18,
        18,
        36,
        37,
        38,
        23,
        24,
        29,
        25,
        26,
        25,
        40,
        26,
        41,
        42,
        43,
        28,
        44,
        45,
        47,
        48,
        49,
        33,
        50,
        51,
        52,
        34,
        53,
        54
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        triple,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        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,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54
        },
        conformers {
          {
            x {
              { 50981, 10, -4 },
              { 2866, 10, -3 },
              { 63301, 10, -4 },
              { 3736, 10, -3 },
              { 49116, 10, -4 },
              { 21537, 10, -4 },
              { 31928, 10, -4 },
              { 37891, 10, -4 },
              { 35103, 10, -4 },
              { 47751, 10, -4 },
              { 34185, 10, -4 },
              { 45981, 10, -4 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 54641, 10, -4 },
              { 54641, 10, -4 },
              { 3732, 10, -3 },
              { 45981, 10, -4 },
              { 54071, 10, -4 },
              { 40981, 10, -4 },
              { 35549, 10, -4 },
              { 43684, 10, -4 },
              { 45494, 10, -4 },
              { 29672, 10, -4 },
              { 49562, 10, -4 },
              { 33739, 10, -4 },
              { 33292, 10, -4 },
              { 3917, 10, -3 },
              { 31482, 10, -4 },
              { 2, 10, 0 },
              { 41874, 10, -4 },
              { 63301, 10, -4 },
              { 45941, 10, -4 },
              { 40063, 10, -4 },
              { 6001, 10, -3 },
              { 31951, 10, -4 },
              { 45981, 10, -4 },
              { 59967, 10, -4 },
              { 28937, 10, -4 },
              { 49139, 10, -4 },
              { 23505, 10, -4 },
              { 55728, 10, -4 },
              { 30094, 10, -4 },
              { 28152, 10, -4 },
              { 28986, 10, -4 },
              { 53917, 10, -4 },
              { 169, 10, -2 },
              { 14631, 10, -4 },
              { 231, 10, -2 },
              { 57101, 10, -4 },
              { 63301, 10, -4 },
              { 69501, 10, -4 },
              { 51081, 10, -4 },
              { 50248, 10, -4 }
            },
            y {
              { -2855, 10, -3 },
              { -53939, 10, -4 },
              { -73939, 10, -4 },
              { 5901, 10, -4 },
              { -1028, 10, -3 },
              { 12946, 10, -4 },
              { 57578, 10, -4 },
              { -38061, 10, -4 },
              { -2046, 10, -3 },
              { 50533, 10, -4 },
              { 83939, 10, -4 },
              { -53939, 10, -4 },
              { -43939, 10, -4 },
              { -58939, 10, -4 },
              { -58939, 10, -4 },
              { -68939, 10, -4 },
              { -68939, 10, -4 },
              { -73939, 10, -4 },
              { -38061, 10, -4 },
              { -2855, 10, -3 },
              { 23126, 10, -4 },
              { 41397, 10, -4 },
              { 24172, 10, -4 },
              { 31217, 10, -4 },
              { 33307, 10, -4 },
              { 40352, 10, -4 },
              { -3235, 10, -4 },
              { -11325, 10, -4 },
              { 13991, 10, -4 },
              { -58939, 10, -4 },
              { 58623, 10, -4 },
              { -83939, 10, -4 },
              { 67758, 10, -4 },
              { 75849, 10, -4 },
              { -55839, 10, -4 },
              { -72039, 10, -4 },
              { -80139, 10, -4 },
              { -39977, 10, -4 },
              { -21108, 10, -4 },
              { 19156, 10, -4 },
              { 30569, 10, -4 },
              { 33955, 10, -4 },
              { 45368, 10, -4 },
              { 232, 10, -4 },
              { -7694, 10, -4 },
              { 51181, 10, -4 },
              { -5357, 10, -3 },
              { -62039, 10, -4 },
              { -64308, 10, -4 },
              { -83939, 10, -4 },
              { -90139, 10, -4 },
              { -83939, 10, -4 },
              { 64292, 10, -4 },
              { 72218, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                8,
                8,
                12,
                12,
                13,
                14,
                15,
                16,
                17,
                21,
                21,
                22,
                22,
                23,
                24
              },
              aid2 {
                19,
                20,
                13,
                20,
                14,
                15,
                19,
                17,
                16,
                18,
                18,
                23,
                24,
                25,
                26,
                25,
                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 { 766, 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 9
      },
      {
        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 10
      },
      {
        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 '00000371E07BB8004000000000000000000000000001600000003060
0000000000000001D000001E04100000000C0CA5DE02B3DF92C81408BC0725F27C0282F8A9652A
39098835766CD88EA6B2E4BD9F8731286ED513D8E9A7F8D9B39E09000100000800001200020000
100000000000000000'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 "[2-[[4-(2,5-dimethoxyphenyl)thiazol-2-yl]amino]-2-oxo-ethy
l] 4-[(2-cyanoacetyl)amino]benzoate"
      },
      {
        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 "4-[(2-cyano-1-oxoethyl)amino]benzoic acid
 [2-[[4-(2,5-dimethoxyphenyl)-2-thiazolyl]amino]-2-oxoethyl] ester"
      },
      {
        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 "[2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo
ethyl] 4-[(2-cyanoacetyl)amino]benzoate"
      },
      {
        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 "[2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo
ethyl] 4-[(2-cyanoacetyl)amino]benzoate"
      },
      {
        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 "[2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxi
danylidene-ethyl] 4-(2-cyanoethanoylamino)benzoate"
      },
      {
        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 "4-[(2-cyanoacetyl)amino]benzoic acid
 [2-[[4-(2,5-dimethoxyphenyl)thiazol-2-yl]amino]-2-keto-ethyl] ester"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C23H20N4O6S/c1-31-16-7-8-19(32-2)17(11-16)18-13-3
4-23(26-18)27-21(29)12-33-22(30)14-3-5-15(6-4-14)25-20(28)9-10-24/h3-8,11,13H,
9,12H2,1-2H3,(H,25,28)(H,26,27,29)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "XPYIYSAAVFXZSP-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 { 33, 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 "480.11035554"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C23H20N4O6S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "480.5"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "COC1=CC(=C(C=C1)OC)C2=CSC(=N2)NC(=O)COC(=O)C3=CC=C(C=C3)NC
(=O)CC#N"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "COC1=CC(=C(C=C1)OC)C2=CSC(=N2)NC(=O)COC(=O)C3=CC=C(C=C3)NC
(=O)CC#N"
      },
      {
        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 { 168, 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 "480.11035554"
      }
    },
    count {
      heavy-atom 34,
      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
    }
  }
}