PC-Compounds ::= {
  {
    id {
      id cid 69672937
    },
    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
      },
      element {
        o,
        n,
        n,
        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,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        7,
        8,
        8,
        9,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        21,
        22,
        22,
        23,
        24,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        26
      },
      aid2 {
        21,
        26,
        6,
        9,
        7,
        9,
        10,
        18,
        6,
        7,
        11,
        8,
        12,
        13,
        16,
        10,
        14,
        17,
        27,
        19,
        28,
        21,
        30,
        15,
        29,
        20,
        24,
        22,
        31,
        19,
        32,
        20,
        25,
        33,
        34,
        23,
        23,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45
      },
      order {
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { 63981, 10, -4 },
              { 55321, 10, -4 },
              { 4666, 10, -3 },
              { 63981, 10, -4 },
              { 38, 10, -1 },
              { 4666, 10, -3 },
              { 38, 10, -1 },
              { 4666, 10, -3 },
              { 55321, 10, -4 },
              { 63981, 10, -4 },
              { 29061, 10, -4 },
              { 29061, 10, -4 },
              { 55321, 10, -4 },
              { 72641, 10, -4 },
              { 81301, 10, -4 },
              { 38, 10, -1 },
              { 2, 10, 0 },
              { 72641, 10, -4 },
              { 2, 10, 0 },
              { 81301, 10, -4 },
              { 55321, 10, -4 },
              { 38, 10, -1 },
              { 4666, 10, -3 },
              { 89962, 10, -4 },
              { 72641, 10, -4 },
              { 63981, 10, -4 },
              { 29132, 10, -4 },
              { 29132, 10, -4 },
              { 72641, 10, -4 },
              { 6069, 10, -3 },
              { 32631, 10, -4 },
              { 14643, 10, -4 },
              { 14643, 10, -4 },
              { 86671, 10, -4 },
              { 32631, 10, -4 },
              { 4666, 10, -3 },
              { 86862, 10, -4 },
              { 95331, 10, -4 },
              { 93062, 10, -4 },
              { 78841, 10, -4 },
              { 72641, 10, -4 },
              { 66441, 10, -4 },
              { 57781, 10, -4 },
              { 63981, 10, -4 },
              { 70181, 10, -4 }
            },
            y {
              { -325, 10, -2 },
              { 25, 10, -2 },
              { 175, 10, -2 },
              { 275, 10, -2 },
              { 25, 10, -2 },
              { -25, 10, -2 },
              { 125, 10, -2 },
              { -125, 10, -2 },
              { 125, 10, -2 },
              { 175, 10, -2 },
              { -2847, 10, -4 },
              { 17847, 10, -4 },
              { -175, 10, -2 },
              { 125, 10, -2 },
              { 175, 10, -2 },
              { -175, 10, -2 },
              { 2292, 10, -4 },
              { 325, 10, -2 },
              { 12708, 10, -4 },
              { 275, 10, -2 },
              { -275, 10, -2 },
              { -275, 10, -2 },
              { -325, 10, -2 },
              { 125, 10, -2 },
              { 425, 10, -2 },
              { -425, 10, -2 },
              { -9046, 10, -4 },
              { 24046, 10, -4 },
              { 63, 10, -2 },
              { -144, 10, -2 },
              { -144, 10, -2 },
              { -829, 10, -4 },
              { 15829, 10, -4 },
              { 306, 10, -2 },
              { -306, 10, -2 },
              { -387, 10, -2 },
              { 7131, 10, -4 },
              { 94, 10, -2 },
              { 17869, 10, -4 },
              { 425, 10, -2 },
              { 487, 10, -2 },
              { 425, 10, -2 },
              { -425, 10, -2 },
              { -487, 10, -2 },
              { -425, 10, -2 }
            },
            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 {
                2,
                2,
                3,
                3,
                4,
                4,
                5,
                5,
                5,
                7,
                8,
                8,
                10,
                11,
                12,
                13,
                14,
                15,
                16,
                17,
                18,
                21,
                22
              },
              aid2 {
                6,
                9,
                7,
                9,
                10,
                18,
                6,
                7,
                11,
                12,
                13,
                16,
                14,
                17,
                19,
                21,
                15,
                20,
                22,
                19,
                20,
                23,
                23
              }
            }
          }
        }
      }
    },
    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 { 459, 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 '00000371E07B20000000000000000000000000000000000000003C78
81000000000000B1FC00001E00000000000C0C819F0233D6F6081400A003266264008288292122
A0099820366C988C6EE2C4F9DB9434286CC013C8E827B0C0F00E00000100000200000000020000
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 "2-(4,6-dimethyl-2-pyridyl)-4-(3-methoxyphenyl)quinazoline"
      },
      {
        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 "2-(4,6-dimethyl-2-pyridinyl)-4-(3-methoxyphenyl)quinazoline"
      },
      {
        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 "2-(4,6-dimethylpyridin-2-yl)-4-(3-methoxyphenyl)quinazoline"
      },
      {
        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 "2-(4,6-dimethylpyridin-2-yl)-4-(3-methoxyphenyl)quinazoline"
      },
      {
        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 "2-(4,6-dimethylpyridin-2-yl)-4-(3-methoxyphenyl)quinazoline"
      },
      {
        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 "2-(4,6-dimethyl-2-pyridyl)-4-(3-methoxyphenyl)quinazoline"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C22H19N3O/c1-14-11-15(2)23-20(12-14)22-24-19-10-5
-4-9-18(19)21(25-22)16-7-6-8-17(13-16)26-3/h4-13H,1-3H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "NJWMOGBAGHUTHP-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.05.07"
        },
        value fval { 41, 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 "341.152812238"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C22H19N3O"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "341.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=CC(=NC(=C1)C2=NC3=CC=CC=C3C(=N2)C4=CC(=CC=C4)OC)C"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=CC(=NC(=C1)C2=NC3=CC=CC=C3C(=N2)C4=CC(=CC=C4)OC)C"
      },
      {
        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 { 479, 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 "341.152812238"
      }
    },
    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
    }
  }
}