PC-Compounds ::= {
  {
    id {
      id cid 53316317
    },
    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,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        3,
        4,
        5,
        5,
        6,
        6,
        6,
        8,
        8,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        21,
        22,
        22,
        23,
        23,
        25,
        25,
        25
      },
      aid2 {
        24,
        19,
        25,
        4,
        7,
        11,
        9,
        7,
        14,
        7,
        8,
        9,
        10,
        12,
        13,
        15,
        16,
        17,
        18,
        14,
        26,
        27,
        28,
        29,
        30,
        19,
        31,
        20,
        32,
        22,
        33,
        23,
        34,
        21,
        21,
        35,
        36,
        24,
        37,
        24,
        38,
        39,
        40,
        41
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        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 {
              { 6787, 10, -3 },
              { 2, 10, 0 },
              { 55443, 10, -4 },
              { 61279, 10, -4 },
              { 3732, 10, -3 },
              { 45981, 10, -4 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 55443, 10, -4 },
              { 3732, 10, -3 },
              { 5855, 10, -3 },
              { 2866, 10, -3 },
              { 5855, 10, -3 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 45981, 10, -4 },
              { 68335, 10, -4 },
              { 51871, 10, -4 },
              { 2866, 10, -3 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 71441, 10, -4 },
              { 54978, 10, -4 },
              { 64763, 10, -4 },
              { 2, 10, 0 },
              { 23291, 10, -4 },
              { 64443, 10, -4 },
              { 60476, 10, -4 },
              { 52656, 10, -4 },
              { 23291, 10, -4 },
              { 23291, 10, -4 },
              { 5135, 10, -3 },
              { 72475, 10, -4 },
              { 45804, 10, -4 },
              { 5135, 10, -3 },
              { 3732, 10, -3 },
              { 77508, 10, -4 },
              { 50837, 10, -4 },
              { 262, 10, -2 },
              { 2, 10, 0 },
              { 138, 10, -2 }
            },
            y {
              { -48034, 10, -4 },
              { 38034, 10, -4 },
              { -10013, 10, -4 },
              { -1966, 10, -4 },
              { -11966, 10, -4 },
              { 3034, 10, -4 },
              { -6966, 10, -4 },
              { 8034, 10, -4 },
              { 6081, 10, -4 },
              { 18034, 10, -4 },
              { -19518, 10, -4 },
              { 3034, 10, -4 },
              { 15587, 10, -4 },
              { -6966, 10, -4 },
              { 23034, 10, -4 },
              { 23034, 10, -4 },
              { -21581, 10, -4 },
              { -26962, 10, -4 },
              { 33034, 10, -4 },
              { 33034, 10, -4 },
              { 38034, 10, -4 },
              { -31086, 10, -4 },
              { -36467, 10, -4 },
              { -38529, 10, -4 },
              { 48034, 10, -4 },
              { 6134, 10, -4 },
              { 1366, 10, -3 },
              { 2148, 10, -3 },
              { 17513, 10, -4 },
              { -10066, 10, -4 },
              { 19934, 10, -4 },
              { 19934, 10, -4 },
              { -16966, 10, -4 },
              { -25683, 10, -4 },
              { 36134, 10, -4 },
              { 44234, 10, -4 },
              { -32364, 10, -4 },
              { -41081, 10, -4 },
              { 48034, 10, -4 },
              { 54234, 10, -4 },
              { 48034, 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
              },
              aid1 {
                3,
                3,
                4,
                5,
                5,
                6,
                6,
                6,
                8,
                10,
                10,
                11,
                11,
                12,
                15,
                16,
                17,
                18,
                19,
                20,
                22,
                23
              },
              aid2 {
                4,
                7,
                9,
                7,
                14,
                7,
                8,
                9,
                12,
                15,
                16,
                17,
                18,
                14,
                19,
                20,
                22,
                23,
                21,
                21,
                24,
                24
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2019.01.04"
        },
        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 { 443, 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 4
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        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 '00000371E07B21000000000000000000000000000001600000003C60
8000000000005801FC00001F00080000000C0CC19F0E3FF6DE081400A20336676400928C2B3122
A01DD8203E6C988C2E62C4F9DB84B4286CC813C8E82790C0F00E80000100000000000000020000
000000000000000000'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-(4-fluorophenyl)-4-(3-methoxyphenyl)-3-methyl-pyrazolo[3
,4-b]pyridine"
      },
      {
        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-(4-fluorophenyl)-4-(3-methoxyphenyl)-3-methylpyrazolo[3,
4-b]pyridine"
      },
      {
        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-(4-fluorophenyl)-4-(3-methoxyphenyl)-3-methylpyrazolo[3,
4-b]pyridine"
      },
      {
        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-(4-fluorophenyl)-4-(3-methoxyphenyl)-3-methylpyrazolo[3,
4-b]pyridine"
      },
      {
        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-(4-fluorophenyl)-4-(3-methoxyphenyl)-3-methyl-pyrazolo[3
,4-b]pyridine"
      },
      {
        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-(4-fluorophenyl)-4-(3-methoxyphenyl)-3-methyl-pyrazolo[3
,4-b]pyridine"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C20H16FN3O/c1-13-19-18(14-4-3-5-17(12-14)25-2)10-
11-22-20(19)24(23-13)16-8-6-15(21)7-9-16/h3-12H,1-2H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "MXFYTHCODVRANR-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 { 46, 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 "333.12774030"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C20H16FN3O"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "333.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=NN(C2=NC=CC(=C12)C3=CC(=CC=C3)OC)C4=CC=C(C=C4)F"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=NN(C2=NC=CC(=C12)C3=CC(=CC=C3)OC)C4=CC=C(C=C4)F"
      },
      {
        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 { 399, 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 "333.12774030"
      }
    },
    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
    }
  }
}