PC-Compounds ::= {
  {
    id {
      id cid 23509272
    },
    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
      },
      element {
        o,
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        8,
        8,
        9,
        9,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        15,
        15,
        16,
        16,
        17
      },
      aid2 {
        7,
        10,
        26,
        14,
        27,
        18,
        7,
        8,
        9,
        7,
        11,
        12,
        10,
        19,
        13,
        20,
        14,
        15,
        21,
        16,
        22,
        14,
        23,
        17,
        24,
        17,
        25,
        18
      },
      order {
        double,
        single,
        single,
        single,
        single,
        triple,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 3403, 10, -3 },
              { 25369, 10, -4 },
              { 4269, 10, -3 },
              { 85991, 10, -4 },
              { 4269, 10, -3 },
              { 5135, 10, -3 },
              { 4269, 10, -3 },
              { 3403, 10, -3 },
              { 5135, 10, -3 },
              { 3403, 10, -3 },
              { 5135, 10, -3 },
              { 6001, 10, -3 },
              { 5135, 10, -3 },
              { 4269, 10, -3 },
              { 6001, 10, -3 },
              { 68671, 10, -4 },
              { 68671, 10, -4 },
              { 77331, 10, -4 },
              { 2866, 10, -3 },
              { 5672, 10, -3 },
              { 45981, 10, -4 },
              { 6001, 10, -3 },
              { 5672, 10, -3 },
              { 6001, 10, -3 },
              { 7404, 10, -3 },
              { 2, 10, 0 },
              { 48059, 10, -4 }
            },
            y {
              { 1405, 10, -3 },
              { -2095, 10, -3 },
              { -3095, 10, -3 },
              { 3405, 10, -3 },
              { -95, 10, -3 },
              { 1405, 10, -3 },
              { 905, 10, -3 },
              { -595, 10, -3 },
              { -595, 10, -3 },
              { -1595, 10, -3 },
              { 2405, 10, -3 },
              { 905, 10, -3 },
              { -1595, 10, -3 },
              { -2095, 10, -3 },
              { 2905, 10, -3 },
              { 1405, 10, -3 },
              { 2405, 10, -3 },
              { 2905, 10, -3 },
              { -285, 10, -3 },
              { -285, 10, -3 },
              { 2715, 10, -3 },
              { 285, 10, -3 },
              { -1905, 10, -3 },
              { 3525, 10, -3 },
              { 1095, 10, -3 },
              { -1785, 10, -3 },
              { -3405, 10, -3 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                5,
                5,
                6,
                6,
                8,
                9,
                10,
                11,
                12,
                13,
                15,
                16
              },
              aid2 {
                8,
                9,
                11,
                12,
                10,
                13,
                14,
                15,
                16,
                14,
                17,
                17
              }
            }
          }
        }
      }
    },
    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 { 351, 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 4
      },
      {
        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 2
      },
      {
        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 '00000371C07230000000000000000000000000000000000000003060
00000000000000014000001E00000800000C048198003006800002009806A05200002200002420
000888010688C809A63282151280710124C01109998F8ACCF0CE6000010000004000C000020000
008000000000000000'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 "4-(3,4-dihydroxybenzoyl)benzonitrile"
      },
      {
        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-[(3,4-dihydroxyphenyl)-oxomethyl]benzonitrile"
      },
      {
        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 "4-(3,4-dihydroxybenzoyl)benzonitrile"
      },
      {
        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 "4-(3,4-dihydroxybenzoyl)benzonitrile"
      },
      {
        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 "4-[3,4-bis(oxidanyl)phenyl]carbonylbenzenecarbonitrile"
      },
      {
        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-protocatechuoylbenzonitrile"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C14H9NO3/c15-8-9-1-3-10(4-2-9)14(18)11-5-6-12(16)
13(17)7-11/h1-7,16-17H"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "VMDNCQVMYTVALK-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 { 23, 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 "239.058243149"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C14H9NO3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "239.23"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1=CC(=CC=C1C#N)C(=O)C2=CC(=C(C=C2)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 "C1=CC(=CC=C1C#N)C(=O)C2=CC(=C(C=C2)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 { 813, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "239.058243149"
      }
    },
    count {
      heavy-atom 18,
      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
    }
  }
}