PC-Compounds ::= {
  {
    id {
      id cid 69816147
    },
    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 {
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25
      },
      aid2 {
        9,
        37,
        8,
        4,
        6,
        8,
        5,
        10,
        9,
        11,
        12,
        13,
        8,
        9,
        17,
        18,
        26,
        19,
        27,
        15,
        28,
        16,
        29,
        15,
        16,
        20,
        30,
        31,
        32,
        33,
        34,
        19,
        35,
        36,
        21,
        22,
        23,
        38,
        24,
        39,
        25,
        40,
        25,
        41,
        42
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        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,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42
        },
        conformers {
          {
            x {
              { 4666, 10, -3 },
              { 63981, 10, -4 },
              { 4666, 10, -3 },
              { 38, 10, -1 },
              { 38, 10, -1 },
              { 4666, 10, -3 },
              { 55321, 10, -4 },
              { 55321, 10, -4 },
              { 4666, 10, -3 },
              { 29061, 10, -4 },
              { 29061, 10, -4 },
              { 55321, 10, -4 },
              { 38, 10, -1 },
              { 4666, 10, -3 },
              { 55321, 10, -4 },
              { 38, 10, -1 },
              { 63981, 10, -4 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 4666, 10, -3 },
              { 38, 10, -1 },
              { 55321, 10, -4 },
              { 38, 10, -1 },
              { 55321, 10, -4 },
              { 4666, 10, -3 },
              { 29132, 10, -4 },
              { 29132, 10, -4 },
              { 6069, 10, -3 },
              { 32631, 10, -4 },
              { 6069, 10, -3 },
              { 32631, 10, -4 },
              { 67081, 10, -4 },
              { 6935, 10, -3 },
              { 60881, 10, -4 },
              { 14643, 10, -4 },
              { 14643, 10, -4 },
              { 5203, 10, -3 },
              { 32631, 10, -4 },
              { 6069, 10, -3 },
              { 32631, 10, -4 },
              { 6069, 10, -3 },
              { 4666, 10, -3 }
            },
            y {
              { 4345, 10, -3 },
              { 1345, 10, -3 },
              { 1345, 10, -3 },
              { 1845, 10, -3 },
              { 2845, 10, -3 },
              { 345, 10, -3 },
              { 2845, 10, -3 },
              { 1845, 10, -3 },
              { 3345, 10, -3 },
              { 13103, 10, -4 },
              { 33797, 10, -4 },
              { -155, 10, -3 },
              { -155, 10, -3 },
              { -1655, 10, -3 },
              { -1155, 10, -3 },
              { -1155, 10, -3 },
              { 3345, 10, -3 },
              { 18242, 10, -4 },
              { 28658, 10, -4 },
              { -2655, 10, -3 },
              { -3155, 10, -3 },
              { -3155, 10, -3 },
              { -4155, 10, -3 },
              { -4155, 10, -3 },
              { -4655, 10, -3 },
              { 6904, 10, -4 },
              { 39996, 10, -4 },
              { 155, 10, -3 },
              { 155, 10, -3 },
              { -1465, 10, -3 },
              { -1465, 10, -3 },
              { 28081, 10, -4 },
              { 3655, 10, -3 },
              { 38819, 10, -4 },
              { 15121, 10, -4 },
              { 31779, 10, -4 },
              { 4655, 10, -3 },
              { -2845, 10, -3 },
              { -2845, 10, -3 },
              { -4465, 10, -3 },
              { -4465, 10, -3 },
              { -5275, 10, -3 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                3,
                3,
                4,
                4,
                5,
                5,
                6,
                6,
                7,
                7,
                10,
                11,
                12,
                13,
                14,
                14,
                18,
                20,
                20,
                21,
                22,
                23,
                24
              },
              aid2 {
                4,
                8,
                5,
                10,
                9,
                11,
                12,
                13,
                8,
                9,
                18,
                19,
                15,
                16,
                15,
                16,
                19,
                21,
                22,
                23,
                24,
                25,
                25
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.05.07"
        },
        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 { 526, 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 2
      },
      {
        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 1
      },
      {
        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 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 "2021.05.07"
        },
        value binary '00000371E07A30000000000000000000000000000000000000003060
C1000000000000815000001E00000800000C0C81980032C0830002008802255250008200002122
00088801006CC8082662C0919184700866C401C8D90790C0E00E88000000000200001000000000
040000000000000000'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 "4-hydroxy-3-methyl-1-(4-phenylphenyl)quinolin-2-one"
      },
      {
        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 "4-hydroxy-3-methyl-1-(4-phenylphenyl)-2-quinolinone"
      },
      {
        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 "4-hydroxy-3-methyl-1-(4-phenylphenyl)quinolin-2-one"
      },
      {
        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 "4-hydroxy-3-methyl-1-(4-phenylphenyl)quinolin-2-one"
      },
      {
        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 "3-methyl-4-oxidanyl-1-(4-phenylphenyl)quinolin-2-one"
      },
      {
        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 "4-hydroxy-3-methyl-1-(4-phenylphenyl)carbostyril"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C22H17NO2/c1-15-21(24)19-9-5-6-10-20(19)23(22(15)
25)18-13-11-17(12-14-18)16-7-3-2-4-8-16/h2-14,24H,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "ONBAKZUZARGJQK-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.05.07"
        },
        value fval { 44, 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 "327.125928785"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C22H17NO2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "327.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=C(C2=CC=CC=C2N(C1=O)C3=CC=C(C=C3)C4=CC=CC=C4)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=C(C2=CC=CC=C2N(C1=O)C3=CC=C(C=C3)C4=CC=CC=C4)O"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 405, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "327.125928785"
      }
    },
    count {
      heavy-atom 25,
      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
    }
  }
}