PC-Compounds ::= {
  {
    id {
      id cid 56592260
    },
    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
      },
      element {
        f,
        o,
        o,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        10,
        11,
        12,
        12,
        13,
        13,
        14,
        15,
        15,
        16,
        18,
        18,
        18,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        24,
        24,
        24,
        25,
        25,
        25
      },
      aid2 {
        19,
        16,
        24,
        17,
        25,
        5,
        9,
        18,
        10,
        11,
        14,
        8,
        9,
        10,
        11,
        12,
        14,
        13,
        15,
        16,
        26,
        19,
        20,
        27,
        17,
        28,
        17,
        29,
        30,
        31,
        21,
        22,
        32,
        23,
        33,
        23,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 2, 10, 0 },
              { 66474, 10, -4 },
              { 84213, 10, -4 },
              { 3957, 10, -3 },
              { 33734, 10, -4 },
              { 66353, 10, -4 },
              { 49032, 10, -4 },
              { 57693, 10, -4 },
              { 49032, 10, -4 },
              { 3957, 10, -3 },
              { 66353, 10, -4 },
              { 57532, 10, -4 },
              { 36464, 10, -4 },
              { 57693, 10, -4 },
              { 75453, 10, -4 },
              { 66512, 10, -4 },
              { 75533, 10, -4 },
              { 36464, 10, -4 },
              { 26678, 10, -4 },
              { 43142, 10, -4 },
              { 23572, 10, -4 },
              { 40035, 10, -4 },
              { 3025, 10, -3 },
              { 75115, 10, -4 },
              { 92854, 10, -4 },
              { 52127, 10, -4 },
              { 57693, 10, -4 },
              { 80786, 10, -4 },
              { 3057, 10, -3 },
              { 34537, 10, -4 },
              { 42357, 10, -4 },
              { 49209, 10, -4 },
              { 17505, 10, -4 },
              { 44176, 10, -4 },
              { 28324, 10, -4 },
              { 78235, 10, -4 },
              { 80472, 10, -4 },
              { 71994, 10, -4 },
              { 89733, 10, -4 },
              { 98211, 10, -4 },
              { 95974, 10, -4 }
            },
            y {
              { 585, 10, -4 },
              { 24106, 10, -4 },
              { 13864, 10, -4 },
              { -19634, 10, -4 },
              { -11587, 10, -4 },
              { -16587, 10, -4 },
              { -6587, 10, -4 },
              { -1587, 10, -4 },
              { -16587, 10, -4 },
              { -3539, 10, -4 },
              { -6587, 10, -4 },
              { 8828, 10, -4 },
              { 5966, 10, -4 },
              { -21587, 10, -4 },
              { -1518, 10, -4 },
              { 14106, 10, -4 },
              { 8898, 10, -4 },
              { -29139, 10, -4 },
              { 8028, 10, -4 },
              { 13409, 10, -4 },
              { 17533, 10, -4 },
              { 22914, 10, -4 },
              { 24976, 10, -4 },
              { 29139, 10, -4 },
              { 8831, 10, -4 },
              { 11866, 10, -4 },
              { -27787, 10, -4 },
              { -468, 10, -3 },
              { -27213, 10, -4 },
              { -35032, 10, -4 },
              { -31065, 10, -4 },
              { 1213, 10, -3 },
              { 18812, 10, -4 },
              { 27529, 10, -4 },
              { 3087, 10, -3 },
              { 23782, 10, -4 },
              { 3226, 10, -3 },
              { 34497, 10, -4 },
              { 3474, 10, -4 },
              { 571, 10, -3 },
              { 14188, 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
              },
              aid1 {
                4,
                4,
                5,
                6,
                6,
                7,
                7,
                7,
                8,
                8,
                9,
                11,
                12,
                13,
                13,
                15,
                16,
                19,
                20,
                21,
                22
              },
              aid2 {
                5,
                9,
                10,
                11,
                14,
                8,
                9,
                10,
                11,
                12,
                14,
                15,
                16,
                19,
                20,
                17,
                17,
                21,
                22,
                23,
                23
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2012.01.05"
        },
        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 { 468, 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 5
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        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 "2021.05.07"
        },
        value ival 3
      },
      {
        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 '00000371E07B31000000000000000000000000000001600000003C60
80000000000058B1FE00001F00080000000C0CC19E0E3EC6F2081400A20334674400928C2431B2
2018D8203EFC980D66E2C4F1DB94B42A66C819CAE807B0D0F30EA0400102000240004080020400
048000000000000000'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 "1-(2-fluorophenyl)-7,8-dimethoxy-3-methyl-pyrazolo[3,4-c]q
uinoline"
      },
      {
        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 "1-(2-fluorophenyl)-7,8-dimethoxy-3-methylpyrazolo[3,4-c]qu
inoline"
      },
      {
        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 "1-(2-fluorophenyl)-7,8-dimethoxy-3-methylpyrazolo[3,4-c]qu
inoline"
      },
      {
        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 "1-(2-fluorophenyl)-7,8-dimethoxy-3-methylpyrazolo[3,4-c]qu
inoline"
      },
      {
        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 "1-(2-fluorophenyl)-7,8-dimethoxy-3-methyl-pyrazolo[3,4-c]q
uinoline"
      },
      {
        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 "1-(2-fluorophenyl)-7,8-dimethoxy-3-methyl-pyrazolo[3,4-c]q
uinoline"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C19H16FN3O2/c1-23-15-10-21-14-9-17(25-3)16(24-2)8
-12(14)18(15)19(22-23)11-6-4-5-7-13(11)20/h4-10H,1-3H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "UKHUNEONKVZNBJ-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 { 35, 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 "337.12265492"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C19H16FN3O2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "337.3"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CN1C2=C(C3=CC(=C(C=C3N=C2)OC)OC)C(=N1)C4=CC=CC=C4F"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CN1C2=C(C3=CC(=C(C=C3N=C2)OC)OC)C(=N1)C4=CC=CC=C4F"
      },
      {
        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 { 492, 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 "337.12265492"
      }
    },
    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
    }
  }
}