PC-Compounds ::= {
  {
    id {
      id cid 71181317
    },
    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
      },
      element {
        f,
        f,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        10,
        10,
        10,
        11,
        13,
        13,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        21,
        22,
        25,
        25,
        26
      },
      aid2 {
        23,
        24,
        9,
        16,
        12,
        16,
        12,
        21,
        30,
        23,
        24,
        22,
        26,
        9,
        12,
        13,
        11,
        11,
        14,
        15,
        27,
        14,
        28,
        29,
        18,
        19,
        17,
        20,
        22,
        23,
        31,
        24,
        32,
        25,
        33,
        34,
        35,
        36,
        37,
        26,
        38,
        39
      },
      order {
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 37436, 10, -4 },
              { 2, 10, 0 },
              { 81301, 10, -4 },
              { 89961, 10, -4 },
              { 81301, 10, -4 },
              { 28718, 10, -4 },
              { 107282, 10, -4 },
              { 72641, 10, -4 },
              { 72641, 10, -4 },
              { 54641, 10, -4 },
              { 63701, 10, -4 },
              { 81301, 10, -4 },
              { 63701, 10, -4 },
              { 54641, 10, -4 },
              { 46, 10, -1 },
              { 89961, 10, -4 },
              { 98622, 10, -4 },
              { 46038, 10, -4 },
              { 3732, 10, -3 },
              { 107282, 10, -4 },
              { 89961, 10, -4 },
              { 98622, 10, -4 },
              { 37398, 10, -4 },
              { 2868, 10, -3 },
              { 115942, 10, -4 },
              { 115942, 10, -4 },
              { 63773, 10, -4 },
              { 63773, 10, -4 },
              { 49283, 10, -4 },
              { 75932, 10, -4 },
              { 5142, 10, -3 },
              { 37296, 10, -4 },
              { 107282, 10, -4 },
              { 86861, 10, -4 },
              { 95331, 10, -4 },
              { 93061, 10, -4 },
              { 93252, 10, -4 },
              { 121311, 10, -4 },
              { 121311, 10, -4 }
            },
            y {
              { 30137, 10, -4 },
              { 204, 10, -4 },
              { 4863, 10, -4 },
              { -10137, 10, -4 },
              { -25137, 10, -4 },
              { 15171, 10, -4 },
              { 19863, 10, -4 },
              { -10137, 10, -4 },
              { -137, 10, -4 },
              { 71, 10, -4 },
              { 5209, 10, -4 },
              { -15137, 10, -4 },
              { -15484, 10, -4 },
              { -10346, 10, -4 },
              { 5104, 10, -4 },
              { -137, 10, -4 },
              { 4863, 10, -4 },
              { 15104, 10, -4 },
              { 138, 10, -4 },
              { -137, 10, -4 },
              { -30137, 10, -4 },
              { 14863, 10, -4 },
              { 20137, 10, -4 },
              { 5171, 10, -4 },
              { 4863, 10, -4 },
              { 14863, 10, -4 },
              { 11409, 10, -4 },
              { -21684, 10, -4 },
              { -13466, 10, -4 },
              { -28237, 10, -4 },
              { 18183, 10, -4 },
              { -6062, 10, -4 },
              { -6337, 10, -4 },
              { -35507, 10, -4 },
              { -33237, 10, -4 },
              { -24768, 10, -4 },
              { 17963, 10, -4 },
              { 1763, 10, -4 },
              { 17963, 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 {
                3,
                3,
                4,
                4,
                6,
                6,
                7,
                7,
                8,
                8,
                8,
                9,
                10,
                10,
                13,
                15,
                15,
                17,
                17,
                18,
                19,
                20,
                25
              },
              aid2 {
                9,
                16,
                12,
                16,
                23,
                24,
                22,
                26,
                9,
                12,
                13,
                11,
                11,
                14,
                14,
                18,
                19,
                20,
                22,
                23,
                24,
                25,
                26
              }
            }
          }
        }
      }
    },
    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 { 457, 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 7
      },
      {
        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 1
      },
      {
        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 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 "2021.10.14"
        },
        value binary '00000371C07B81800000000000000000000000000000000000003C58
B1000000000000B1FE00001D00100000000C08C11F0C3FF0F6C81000A003366764008280293102
A009D8A03864988828E2C0D9D1842408688002C8C8271080C00EC0000040000200008000008000
040000000000000000'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 "7-(2,6-difluoro-4-pyridyl)-N-methyl-2-(3-pyridyl)quinazoli
n-4-amine"
      },
      {
        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 "7-(2,6-difluoro-4-pyridinyl)-N-methyl-2-(3-pyridinyl)-4-qu
inazolinamine"
      },
      {
        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 "7-(2,6-difluoropyridin-4-yl)-<I>N</I>-methyl-2-pyridin-3-y
lquinazolin-4-amine"
      },
      {
        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 "7-(2,6-difluoropyridin-4-yl)-N-methyl-2-pyridin-3-ylquinaz
olin-4-amine"
      },
      {
        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 "7-[2,6-bis(fluoranyl)pyridin-4-yl]-N-methyl-2-pyridin-3-yl
-quinazolin-4-amine"
      },
      {
        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 "[7-(2,6-difluoro-4-pyridyl)-2-(3-pyridyl)quinazolin-4-yl]-
methyl-amine"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C19H13F2N5/c1-22-19-14-5-4-11(13-8-16(20)25-17(21
)9-13)7-15(14)24-18(26-19)12-3-2-6-23-10-12/h2-10H,1H3,(H,22,24,26)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "UKIJIRDPRCGBBY-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 { 39, 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 "349.11390176"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C19H13F2N5"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "349.3"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CNC1=NC(=NC2=C1C=CC(=C2)C3=CC(=NC(=C3)F)F)C4=CN=CC=C4"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CNC1=NC(=NC2=C1C=CC(=C2)C3=CC(=NC(=C3)F)F)C4=CN=CC=C4"
      },
      {
        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 { 636, 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 "349.11390176"
      }
    },
    count {
      heavy-atom 26,
      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
    }
  }
}