PC-Compounds ::= {
  {
    id {
      id cid 53451364
    },
    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
      },
      element {
        s,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        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,
        h
      },
      charge {
        {
          aid 5,
          value -1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        11,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        23,
        24,
        24,
        25,
        26,
        27,
        27,
        27,
        28,
        28,
        28,
        29,
        29,
        29
      },
      aid2 {
        10,
        12,
        11,
        24,
        27,
        21,
        28,
        30,
        30,
        9,
        10,
        11,
        10,
        16,
        14,
        31,
        32,
        12,
        13,
        15,
        33,
        34,
        35,
        36,
        17,
        18,
        19,
        20,
        22,
        37,
        23,
        38,
        25,
        39,
        26,
        40,
        22,
        23,
        41,
        42,
        25,
        26,
        43,
        44,
        29,
        45,
        46,
        30,
        47,
        48,
        49,
        50,
        51
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 12,
        ltop 1,
        lbottom 11,
        right 13,
        rtop 15,
        rbottom 33,
        parity any,
        type planar
      }
    },
    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
        },
        conformers {
          {
            x {
              { 47026, 10, -4 },
              { 57195, 10, -4 },
              { 37364, 10, -4 },
              { 3732, 10, -3 },
              { 2, 10, 0 },
              { 3732, 10, -3 },
              { 61808, 10, -4 },
              { 60875, 10, -4 },
              { 71753, 10, -4 },
              { 56808, 10, -4 },
              { 55116, 10, -4 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 7582, 10, -3 },
              { 3732, 10, -3 },
              { 54997, 10, -4 },
              { 45981, 10, -4 },
              { 2866, 10, -3 },
              { 45052, 10, -4 },
              { 59064, 10, -4 },
              { 3732, 10, -3 },
              { 45981, 10, -4 },
              { 2866, 10, -3 },
              { 43241, 10, -4 },
              { 39174, 10, -4 },
              { 53187, 10, -4 },
              { 41431, 10, -4 },
              { 2866, 10, -3 },
              { 35553, 10, -4 },
              { 2866, 10, -3 },
              { 77769, 10, -4 },
              { 7132, 10, -3 },
              { 31951, 10, -4 },
              { 70156, 10, -4 },
              { 78342, 10, -4 },
              { 81484, 10, -4 },
              { 5135, 10, -3 },
              { 23291, 10, -4 },
              { 4253, 10, -3 },
              { 6523, 10, -3 },
              { 5135, 10, -3 },
              { 23291, 10, -4 },
              { 33008, 10, -4 },
              { 55708, 10, -4 },
              { 46571, 10, -4 },
              { 45738, 10, -4 },
              { 2654, 10, -3 },
              { 22554, 10, -4 },
              { 40569, 10, -4 },
              { 31909, 10, -4 },
              { 30537, 10, -4 }
            },
            y {
              { 7072, 10, -4 },
              { -16722, 10, -4 },
              { 50647, 10, -4 },
              { -47873, 10, -4 },
              { -67873, 10, -4 },
              { -67873, 10, -4 },
              { 491, 10, -4 },
              { 18287, 10, -4 },
              { -554, 10, -4 },
              { 9151, 10, -4 },
              { -694, 10, -3 },
              { -2873, 10, -4 },
              { -7873, 10, -4 },
              { -969, 10, -3 },
              { -17873, 10, -4 },
              { 26377, 10, -4 },
              { -22873, 10, -4 },
              { -22873, 10, -4 },
              { 25332, 10, -4 },
              { 35512, 10, -4 },
              { -37873, 10, -4 },
              { -32873, 10, -4 },
              { -32873, 10, -4 },
              { 42557, 10, -4 },
              { 33422, 10, -4 },
              { 43602, 10, -4 },
              { 59783, 10, -4 },
              { -52873, 10, -4 },
              { 67873, 10, -4 },
              { -62873, 10, -4 },
              { 946, 10, -4 },
              { 5631, 10, -4 },
              { -4773, 10, -4 },
              { -12212, 10, -4 },
              { -15354, 10, -4 },
              { -7168, 10, -4 },
              { -19773, 10, -4 },
              { -19773, 10, -4 },
              { 19668, 10, -4 },
              { 3616, 10, -3 },
              { -35973, 10, -4 },
              { -35973, 10, -4 },
              { 32774, 10, -4 },
              { 49267, 10, -4 },
              { 56316, 10, -4 },
              { 64243, 10, -4 },
              { -47047, 10, -4 },
              { -5395, 10, -3 },
              { 71517, 10, -4 },
              { 72889, 10, -4 },
              { 64229, 10, -4 }
            },
            style {
              annotation {
                crossed,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                12,
                15,
                15,
                16,
                16,
                17,
                18,
                19,
                20,
                21,
                21,
                24,
                24
              },
              aid2 {
                13,
                17,
                18,
                19,
                20,
                22,
                23,
                25,
                26,
                22,
                23,
                25,
                26
              }
            }
          }
        }
      }
    },
    charge -1,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2011.09.13"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 659, 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 "2021.05.07"
        },
        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 "2021.05.07"
        },
        value ival 0
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        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 "2021.05.07"
        },
        value binary '00000371E07B38004000000000000000000000000001600000003060
00000000000000014000001E04000000000C0CE1D80633CE83000408A80225D27C028218016022
100988004E6CC80D262284B99F823820E4C6118AE987B0C0000E20400000000000004080000000
000000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "2-[4-[[2-(4-ethoxyphenyl)imino-3-ethyl-4-oxo-thiazolidin-5
-ylidene]methyl]phenoxy]acetate"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "2-[4-[[2-(4-ethoxyphenyl)imino-3-ethyl-4-oxo-5-thiazolidin
ylidene]methyl]phenoxy]acetate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "2-[4-[[2-(4-ethoxyphenyl)imino-3-ethyl-4-oxo-1,3-thiazolid
in-5-ylidene]methyl]phenoxy]acetate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "2-[4-[[2-(4-ethoxyphenyl)imino-3-ethyl-4-oxo-1,3-thiazolid
in-5-ylidene]methyl]phenoxy]acetate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "2-[4-[[2-(4-ethoxyphenyl)imino-3-ethyl-4-oxidanylidene-1,3
-thiazolidin-5-ylidene]methyl]phenoxy]ethanoate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "2-[4-[(3-ethyl-4-keto-2-p-phenetylimino-thiazolidin-5-ylid
ene)methyl]phenoxy]acetate"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C22H22N2O5S/c1-3-24-21(27)19(13-15-5-9-18(10-6-15
)29-14-20(25)26)30-22(24)23-16-7-11-17(12-8-16)28-4-2/h5-13H,3-4,14H2,1-2H3,(H
,25,26)/p-1"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "UGAIZPCGUTZLPJ-UHFFFAOYSA-M"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.05.07"
        },
        value fval { 51, 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 "425.11711795"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C22H21N2O5S-"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "425.5"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCN1C(=O)C(=CC2=CC=C(C=C2)OCC(=O)[O-])SC1=NC3=CC=C(C=C3)OCC"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCN1C(=O)C(=CC2=CC=C(C=C2)OCC(=O)[O-])SC1=NC3=CC=C(C=C3)OCC"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 117, 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 "425.11711795"
      }
    },
    count {
      heavy-atom 30,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 0,
      bond-chiral-undef 1,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}