PC-Compounds ::= {
  {
    id {
      id cid 2570993
    },
    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
      },
      element {
        br,
        o,
        o,
        o,
        o,
        o,
        o,
        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,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        4,
        5,
        6,
        6,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25
      },
      aid2 {
        26,
        18,
        19,
        13,
        14,
        15,
        20,
        21,
        19,
        12,
        14,
        16,
        13,
        14,
        17,
        12,
        35,
        36,
        12,
        13,
        15,
        18,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        20,
        37,
        38,
        22,
        23,
        24,
        39,
        25,
        40,
        26,
        41,
        26,
        42
      },
      order {
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 2, 10, 0 },
              { 63301, 10, -4 },
              { 89282, 10, -4 },
              { 106603, 10, -4 },
              { 63301, 10, -4 },
              { 54641, 10, -4 },
              { 71962, 10, -4 },
              { 89282, 10, -4 },
              { 97942, 10, -4 },
              { 71962, 10, -4 },
              { 80622, 10, -4 },
              { 80622, 10, -4 },
              { 89282, 10, -4 },
              { 97942, 10, -4 },
              { 71962, 10, -4 },
              { 89282, 10, -4 },
              { 106603, 10, -4 },
              { 71962, 10, -4 },
              { 63301, 10, -4 },
              { 54641, 10, -4 },
              { 45981, 10, -4 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 83082, 10, -4 },
              { 89282, 10, -4 },
              { 95482, 10, -4 },
              { 109703, 10, -4 },
              { 111972, 10, -4 },
              { 103503, 10, -4 },
              { 78067, 10, -4 },
              { 74082, 10, -4 },
              { 71962, 10, -4 },
              { 66592, 10, -4 },
              { 48535, 10, -4 },
              { 5252, 10, -3 },
              { 5135, 10, -3 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 23291, 10, -4 }
            },
            y {
              { 45, 10, -1 },
              { -0, 10, 0 },
              { -5, 10, -1 },
              { -35, 10, -1 },
              { -2, 10, 0 },
              { 25, 10, -1 },
              { 15, 10, -1 },
              { -35, 10, -1 },
              { -2, 10, 0 },
              { -35, 10, -1 },
              { -2, 10, 0 },
              { -3, 10, 0 },
              { -15, 10, -1 },
              { -3, 10, 0 },
              { -15, 10, -1 },
              { -45, 10, -1 },
              { -15, 10, -1 },
              { -5, 10, -1 },
              { 1, 10, 0 },
              { 15, 10, -1 },
              { 3, 10, 0 },
              { 4, 10, 0 },
              { 25, 10, -1 },
              { 45, 10, -1 },
              { 3, 10, 0 },
              { 4, 10, 0 },
              { -45, 10, -1 },
              { -512, 10, -2 },
              { -45, 10, -1 },
              { -20369, 10, -4 },
              { -119, 10, -2 },
              { -9631, 10, -4 },
              { -6077, 10, -4 },
              { 826, 10, -4 },
              { -412, 10, -2 },
              { -319, 10, -2 },
              { 16077, 10, -4 },
              { 9174, 10, -4 },
              { 431, 10, -2 },
              { 188, 10, -2 },
              { 512, 10, -2 },
              { 269, 10, -2 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                8,
                8,
                9,
                9,
                11,
                11,
                21,
                21,
                22,
                23,
                24,
                25
              },
              aid2 {
                12,
                14,
                13,
                14,
                12,
                13,
                22,
                23,
                24,
                25,
                26,
                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 { 642, 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 1
      },
      {
        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 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 "2021.10.14"
        },
        value binary '00000371E07B38000010000000000000000000000000000000003040
00000000000000010000001E0050000001AC04A19006330E834004008802A1D258028208002020
040888014E08E88D263A8CB11E863820ACC7330AAA57A240000000100000000000000020000000
000000000000000000'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-amino-1,3-dimethyl-2,6-dioxo-pyrimidin-5-yl)-2-oxo-e
thyl] 2-(4-bromophenoxy)acetate"
      },
      {
        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 "2-(4-bromophenoxy)acetic acid
 [2-(4-amino-1,3-dimethyl-2,6-dioxo-5-pyrimidinyl)-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-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoeth
yl] 2-(4-bromophenoxy)acetate"
      },
      {
        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-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoeth
yl] 2-(4-bromophenoxy)acetate"
      },
      {
        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-azanyl-1,3-dimethyl-2,6-bis(oxidanylidene)pyrimidin-
5-yl]-2-oxidanylidene-ethyl] 2-(4-bromanylphenoxy)ethanoate"
      },
      {
        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 "2-(4-bromophenoxy)acetic acid
 [2-(4-amino-2,6-diketo-1,3-dimethyl-pyrimidin-5-yl)-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/C16H16BrN3O6/c1-19-14(18)13(15(23)20(2)16(19)24)1
1(21)7-26-12(22)8-25-10-5-3-9(17)4-6-10/h3-6H,7-8,18H2,1-2H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "WPQFCECLBOQSBQ-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 { 17, 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 "425.02225"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C16H16BrN3O6"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "426.22"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CN1C(=C(C(=O)N(C1=O)C)C(=O)COC(=O)COC2=CC=C(C=C2)Br)N"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CN1C(=C(C(=O)N(C1=O)C)C(=O)COC(=O)COC2=CC=C(C=C2)Br)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 { 119, 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 "425.02225"
      }
    },
    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
    }
  }
}