PC-Compounds ::= {
  {
    id {
      id cid 2402478
    },
    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
      },
      element {
        cl,
        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,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 6,
          value -1
        },
        {
          aid 9,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        8,
        8,
        9,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        27,
        28,
        28
      },
      aid2 {
        29,
        17,
        22,
        14,
        16,
        22,
        9,
        9,
        11,
        16,
        20,
        27,
        30,
        18,
        31,
        32,
        13,
        14,
        19,
        21,
        22,
        15,
        23,
        24,
        17,
        33,
        34,
        30,
        35,
        36,
        25,
        37,
        38,
        39,
        40,
        26,
        41,
        27,
        42,
        28,
        43,
        26,
        44,
        45,
        29,
        29,
        46
      },
      order {
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        triple,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 45981, 10, -4 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 2, 10, 0 },
              { 2866, 10, -3 },
              { 63301, 10, -4 },
              { 2866, 10, -3 },
              { 71962, 10, -4 },
              { 63301, 10, -4 },
              { 54641, 10, -4 },
              { 54641, 10, -4 },
              { 45981, 10, -4 },
              { 45981, 10, -4 },
              { 54641, 10, -4 },
              { 54641, 10, -4 },
              { 71962, 10, -4 },
              { 63301, 10, -4 },
              { 71962, 10, -4 },
              { 63301, 10, -4 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 54641, 10, -4 },
              { 71962, 10, -4 },
              { 71962, 10, -4 },
              { 3732, 10, -3 },
              { 54641, 10, -4 },
              { 45981, 10, -4 },
              { 71962, 10, -4 },
              { 61181, 10, -4 },
              { 57196, 10, -4 },
              { 56762, 10, -4 },
              { 60747, 10, -4 },
              { 74082, 10, -4 },
              { 78067, 10, -4 },
              { 63301, 10, -4 },
              { 68862, 10, -4 },
              { 77331, 10, -4 },
              { 75062, 10, -4 },
              { 63301, 10, -4 },
              { 31951, 10, -4 },
              { 6001, 10, -3 },
              { 77331, 10, -4 },
              { 77331, 10, -4 },
              { 6001, 10, -3 }
            },
            y {
              { -625, 10, -2 },
              { 75, 10, -2 },
              { -175, 10, -2 },
              { 275, 10, -2 },
              { -75, 10, -2 },
              { -475, 10, -2 },
              { -625, 10, -2 },
              { 275, 10, -2 },
              { -525, 10, -2 },
              { 625, 10, -2 },
              { 375, 10, -2 },
              { -175, 10, -2 },
              { -75, 10, -2 },
              { -225, 10, -2 },
              { -325, 10, -2 },
              { 225, 10, -2 },
              { 125, 10, -2 },
              { 425, 10, -2 },
              { -225, 10, -2 },
              { 225, 10, -2 },
              { -25, 10, -2 },
              { -25, 10, -2 },
              { -375, 10, -2 },
              { -375, 10, -2 },
              { -175, 10, -2 },
              { -75, 10, -2 },
              { -475, 10, -2 },
              { -475, 10, -2 },
              { -525, 10, -2 },
              { 525, 10, -2 },
              { 43326, 10, -4 },
              { 36423, 10, -4 },
              { 6674, 10, -4 },
              { 13577, 10, -4 },
              { 36674, 10, -4 },
              { 43577, 10, -4 },
              { -287, 10, -2 },
              { 17131, 10, -4 },
              { 194, 10, -2 },
              { 27869, 10, -4 },
              { 37, 10, -2 },
              { -344, 10, -2 },
              { -344, 10, -2 },
              { -206, 10, -2 },
              { -44, 10, -2 },
              { -506, 10, -2 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                12,
                12,
                13,
                15,
                15,
                19,
                21,
                23,
                24,
                25,
                27,
                28
              },
              aid2 {
                13,
                19,
                21,
                23,
                24,
                25,
                26,
                27,
                28,
                26,
                29,
                29
              }
            }
          }
        }
      }
    },
    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 { 715, 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 0
      },
      {
        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 8
      },
      {
        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 '00000371E07B38000400000000000000000000000000000000003060
00000000000000014000001E02040000000C0EE1982632C8831044009906A5D25B028200002407
00288801486ECA0AA63281B79D87310064C60198E9879FC8F08E84000040001000100800008000
200020000000000000'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-[2-cyanoethyl(methyl)amino]-2-oxo-ethyl]
 2-(4-chloro-3-nitro-benzoyl)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 "2-[(4-chloro-3-nitrophenyl)-oxomethyl]benzoic acid
 [2-[2-cyanoethyl(methyl)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-[2-cyanoethyl(methyl)amino]-2-oxoethyl]
 2-(4-chloro-3-nitrobenzoyl)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-[2-cyanoethyl(methyl)amino]-2-oxoethyl]
 2-(4-chloro-3-nitrobenzoyl)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-[2-cyanoethyl(methyl)amino]-2-oxidanylidene-ethyl]
 2-(4-chloranyl-3-nitro-phenyl)carbonylbenzoate"
      },
      {
        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-chloro-3-nitro-benzoyl)benzoic acid
 [2-[2-cyanoethyl(methyl)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/C20H16ClN3O6/c1-23(10-4-9-22)18(25)12-30-20(27)15
-6-3-2-5-14(15)19(26)13-7-8-16(21)17(11-13)24(28)29/h2-3,5-8,11H,4,10,12H2,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "IQSBUWYUWOOKLJ-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 { 28, 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 "429.0727629"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C20H16ClN3O6"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "429.8"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CN(CCC#N)C(=O)COC(=O)C1=CC=CC=C1C(=O)C2=CC(=C(C=C2)Cl)[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 "CN(CCC#N)C(=O)COC(=O)C1=CC=CC=C1C(=O)C2=CC(=C(C=C2)Cl)[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 { 133, 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 "429.0727629"
      }
    },
    count {
      heavy-atom 30,
      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
    }
  }
}