PC-Compounds ::= {
  {
    id {
      id cid 44142540
    },
    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,
        47
      },
      element {
        f,
        o,
        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,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        10,
        10,
        11,
        11,
        12,
        13,
        13,
        14,
        15,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        25,
        25,
        26,
        26,
        28,
        28,
        28,
        29,
        29,
        29
      },
      aid2 {
        27,
        14,
        28,
        16,
        29,
        12,
        9,
        15,
        7,
        8,
        10,
        9,
        12,
        11,
        15,
        13,
        14,
        30,
        16,
        31,
        17,
        18,
        19,
        16,
        32,
        20,
        21,
        22,
        33,
        23,
        34,
        25,
        35,
        26,
        36,
        24,
        37,
        24,
        38,
        39,
        27,
        40,
        27,
        41,
        42,
        43,
        44,
        45,
        46,
        47
      },
      order {
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        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,
          43,
          44,
          45,
          46,
          47
        },
        conformers {
          {
            x {
              { 2934, 10, -3 },
              { 2868, 10, -3 },
              { 2868, 10, -3 },
              { 72641, 10, -4 },
              { 72641, 10, -4 },
              { 5532, 10, -3 },
              { 63981, 10, -4 },
              { 5532, 10, -3 },
              { 72641, 10, -4 },
              { 46381, 10, -4 },
              { 46381, 10, -4 },
              { 63981, 10, -4 },
              { 81301, 10, -4 },
              { 3732, 10, -3 },
              { 63981, 10, -4 },
              { 3732, 10, -3 },
              { 5532, 10, -3 },
              { 81301, 10, -4 },
              { 89962, 10, -4 },
              { 5532, 10, -3 },
              { 4666, 10, -3 },
              { 89962, 10, -4 },
              { 98622, 10, -4 },
              { 98622, 10, -4 },
              { 4666, 10, -3 },
              { 38, 10, -1 },
              { 38, 10, -1 },
              { 2, 10, 0 },
              { 28718, 10, -4 },
              { 46453, 10, -4 },
              { 46453, 10, -4 },
              { 63981, 10, -4 },
              { 75932, 10, -4 },
              { 89962, 10, -4 },
              { 6069, 10, -3 },
              { 4666, 10, -3 },
              { 89962, 10, -4 },
              { 103991, 10, -4 },
              { 103991, 10, -4 },
              { 4666, 10, -3 },
              { 32631, 10, -4 },
              { 16921, 10, -4 },
              { 14619, 10, -4 },
              { 23079, 10, -4 },
              { 22518, 10, -4 },
              { 28742, 10, -4 },
              { 34918, 10, -4 }
            },
            y {
              { 30121, 10, -4 },
              { 362, 10, -4 },
              { -20121, 10, -4 },
              { 15121, 10, -4 },
              { -14879, 10, -4 },
              { -4879, 10, -4 },
              { 121, 10, -4 },
              { -14879, 10, -4 },
              { -4879, 10, -4 },
              { 467, 10, -4 },
              { -20226, 10, -4 },
              { 10121, 10, -4 },
              { 121, 10, -4 },
              { -4671, 10, -4 },
              { -19879, 10, -4 },
              { -15087, 10, -4 },
              { 15121, 10, -4 },
              { 10121, 10, -4 },
              { -4879, 10, -4 },
              { 25121, 10, -4 },
              { 10121, 10, -4 },
              { 15121, 10, -4 },
              { 121, 10, -4 },
              { 10121, 10, -4 },
              { 30121, 10, -4 },
              { 15121, 10, -4 },
              { 25121, 10, -4 },
              { -4604, 10, -4 },
              { -30121, 10, -4 },
              { 6667, 10, -4 },
              { -26426, 10, -4 },
              { -26079, 10, -4 },
              { 13221, 10, -4 },
              { -11079, 10, -4 },
              { 28221, 10, -4 },
              { 3921, 10, -4 },
              { 21321, 10, -4 },
              { -2979, 10, -4 },
              { 13221, 10, -4 },
              { 36321, 10, -4 },
              { 12021, 10, -4 },
              { 777, 10, -4 },
              { -7684, 10, -4 },
              { -9986, 10, -4 },
              { -30145, 10, -4 },
              { -36321, 10, -4 },
              { -30097, 10, -4 }
            },
            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 {
                5,
                5,
                6,
                6,
                6,
                7,
                8,
                8,
                10,
                11,
                13,
                13,
                14,
                17,
                17,
                18,
                19,
                20,
                21,
                22,
                23,
                25,
                26
              },
              aid2 {
                9,
                15,
                7,
                8,
                10,
                9,
                11,
                15,
                14,
                16,
                18,
                19,
                16,
                20,
                21,
                22,
                23,
                25,
                26,
                24,
                24,
                27,
                27
              }
            }
          }
        }
      }
    },
    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 { 544, 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 5
      },
      {
        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 5
      },
      {
        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 '00000371E07A31000000000000000000000000000000000000003C60
C1000000000000B1F400001F00000000000C0CC19E0E3E86D2081400A803B47744008288203520
2008D8212ECCD80D26FAC4B59B8431AA64C011CAE9C7B8DDF3CEA0000100001040004000020000
208000000000000000'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 "(6,7-dimethoxy-3-phenyl-4-isoquinolyl)-(4-fluorophenyl)met
hanone"
      },
      {
        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 "(6,7-dimethoxy-3-phenyl-4-isoquinolinyl)-(4-fluorophenyl)m
ethanone"
      },
      {
        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 "(6,7-dimethoxy-3-phenylisoquinolin-4-yl)-(4-fluorophenyl)m
ethanone"
      },
      {
        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 "(6,7-dimethoxy-3-phenylisoquinolin-4-yl)-(4-fluorophenyl)m
ethanone"
      },
      {
        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 "(6,7-dimethoxy-3-phenyl-isoquinolin-4-yl)-(4-fluorophenyl)
methanone"
      },
      {
        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 "(6,7-dimethoxy-3-phenyl-4-isoquinolyl)-(4-fluorophenyl)met
hanone"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C24H18FNO3/c1-28-20-12-17-14-26-23(15-6-4-3-5-7-1
5)22(19(17)13-21(20)29-2)24(27)16-8-10-18(25)11-9-16/h3-14H,1-2H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "QEDJDXWJSPPNEV-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 { 51, 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 "387.12707160"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C24H18FNO3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "387.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "COC1=C(C=C2C(=C1)C=NC(=C2C(=O)C3=CC=C(C=C3)F)C4=CC=CC=C4)OC"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "COC1=C(C=C2C(=C1)C=NC(=C2C(=O)C3=CC=C(C=C3)F)C4=CC=CC=C4)OC"
      },
      {
        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 { 484, 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 "387.12707160"
      }
    },
    count {
      heavy-atom 29,
      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
    }
  }
}