PC-Compounds ::= {
  {
    id {
      id cid 70555529
    },
    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
      },
      element {
        cl,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        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
      },
      charge {
        {
          aid 7,
          value -1
        },
        {
          aid 9,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        10,
        10,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        16,
        16,
        17,
        18,
        18,
        18,
        19,
        19,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        26,
        26,
        26
      },
      aid2 {
        21,
        12,
        15,
        14,
        19,
        20,
        26,
        15,
        20,
        9,
        9,
        11,
        11,
        13,
        15,
        16,
        18,
        20,
        27,
        14,
        28,
        17,
        17,
        29,
        30,
        31,
        32,
        33,
        21,
        22,
        23,
        24,
        34,
        25,
        35,
        25,
        36,
        37,
        38,
        39,
        40
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 12,
        above 2,
        top 18,
        bottom 20,
        below 27,
        parity any,
        type tetrahedral
      }
    },
    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
        },
        conformers {
          {
            x {
              { 45981, 10, -4 },
              { 54641, 10, -4 },
              { 63301, 10, -4 },
              { 63301, 10, -4 },
              { 3732, 10, -3 },
              { 71962, 10, -4 },
              { 2, 10, 0 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 54641, 10, -4 },
              { 54641, 10, -4 },
              { 54641, 10, -4 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 45981, 10, -4 },
              { 45981, 10, -4 },
              { 63301, 10, -4 },
              { 63301, 10, -4 },
              { 54641, 10, -4 },
              { 71962, 10, -4 },
              { 54641, 10, -4 },
              { 71962, 10, -4 },
              { 63301, 10, -4 },
              { 71962, 10, -4 },
              { 6001, 10, -3 },
              { 6001, 10, -3 },
              { 31951, 10, -4 },
              { 45981, 10, -4 },
              { 49081, 10, -4 },
              { 40611, 10, -4 },
              { 42881, 10, -4 },
              { 77331, 10, -4 },
              { 49272, 10, -4 },
              { 77331, 10, -4 },
              { 63301, 10, -4 },
              { 75062, 10, -4 },
              { 77331, 10, -4 },
              { 68862, 10, -4 }
            },
            y {
              { -275, 10, -2 },
              { 175, 10, -2 },
              { -175, 10, -2 },
              { 425, 10, -2 },
              { 175, 10, -2 },
              { 275, 10, -2 },
              { -25, 10, -2 },
              { 125, 10, -2 },
              { 25, 10, -2 },
              { 25, 10, -2 },
              { -25, 10, -2 },
              { 275, 10, -2 },
              { -25, 10, -2 },
              { -125, 10, -2 },
              { 125, 10, -2 },
              { -125, 10, -2 },
              { -175, 10, -2 },
              { 325, 10, -2 },
              { -275, 10, -2 },
              { 325, 10, -2 },
              { -325, 10, -2 },
              { -325, 10, -2 },
              { -425, 10, -2 },
              { -425, 10, -2 },
              { -475, 10, -2 },
              { 475, 10, -2 },
              { 244, 10, -2 },
              { 6, 10, -2 },
              { -156, 10, -2 },
              { -237, 10, -2 },
              { 37869, 10, -4 },
              { 356, 10, -2 },
              { 27131, 10, -4 },
              { -294, 10, -2 },
              { -456, 10, -2 },
              { -456, 10, -2 },
              { -537, 10, -2 },
              { 42131, 10, -4 },
              { 506, 10, -2 },
              { 52869, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                10,
                10,
                11,
                12,
                13,
                14,
                16,
                19,
                19,
                21,
                22,
                23,
                24
              },
              aid2 {
                11,
                13,
                16,
                18,
                14,
                17,
                17,
                21,
                22,
                23,
                24,
                25,
                25
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2012.11.26"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value fval { 524, 10, 0 }
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Acceptor",
          datatype uint,
          implementation "E_NHACCEPTORS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 7
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 0
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 7
      },
      {
        urn {
          label "Fingerprint",
          name "SubStructure Keys",
          datatype fingerprint,
          parameters "extended 2",
          implementation "E_SCREEN",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value binary '00000371C07A38000400000000000000000000000000000000003060
00000000000000014000001E02040000000C1EA1982232CE80104400890224D24B028208002427
40288801466FCA0D263B85B79F8239A0E6C0110AE9C7FAC8308E00400100000208000080020000
041000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "(2-methoxy-1-methyl-2-oxo-ethyl)
 5-(2-chlorophenoxy)-2-nitro-benzoate"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "5-(2-chlorophenoxy)-2-nitrobenzoic acid
 (1-methoxy-1-oxopropan-2-yl) ester"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "(1-methoxy-1-oxopropan-2-yl)
 5-(2-chlorophenoxy)-2-nitrobenzoate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "(1-methoxy-1-oxopropan-2-yl)
 5-(2-chlorophenoxy)-2-nitrobenzoate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "(1-methoxy-1-oxidanylidene-propan-2-yl)
 5-(2-chloranylphenoxy)-2-nitro-benzoate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "5-(2-chlorophenoxy)-2-nitro-benzoic acid
 (2-keto-2-methoxy-1-methyl-ethyl) ester"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C17H14ClNO7/c1-10(16(20)24-2)25-17(21)12-9-11(7-8
-14(12)19(22)23)26-15-6-4-3-5-13(15)18/h3-10H,1-2H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "CCLOZFBKWBGKRA-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2019.06.18"
        },
        value fval { 42, 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 "379.0458795"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C17H14ClNO7"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "379.7"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CC(C(=O)OC)OC(=O)C1=C(C=CC(=C1)OC2=CC=CC=C2Cl)[N+](=O)[O-]"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CC(C(=O)OC)OC(=O)C1=C(C=CC(=C1)OC2=CC=CC=C2Cl)[N+](=O)[O-]"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value fval { 108, 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 "379.0458795"
      }
    },
    count {
      heavy-atom 26,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}