PC-Compounds ::= {
  {
    id {
      id cid 15811847
    },
    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,
        o,
        n,
        n,
        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,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        9,
        9,
        10,
        11,
        12,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        26,
        27
      },
      aid2 {
        11,
        13,
        5,
        6,
        12,
        10,
        12,
        7,
        9,
        8,
        11,
        8,
        13,
        28,
        10,
        29,
        15,
        14,
        30,
        18,
        16,
        17,
        20,
        21,
        22,
        31,
        23,
        32,
        33,
        34,
        35,
        22,
        23,
        26,
        24,
        36,
        25,
        37,
        38,
        39,
        27,
        40,
        27,
        41,
        42,
        43,
        44,
        45
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        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 {
              { 69192, 10, -4 },
              { 69192, 10, -4 },
              { 63301, 10, -4 },
              { 45981, 10, -4 },
              { 63301, 10, -4 },
              { 72764, 10, -4 },
              { 72764, 10, -4 },
              { 786, 10, -2 },
              { 54641, 10, -4 },
              { 45981, 10, -4 },
              { 7587, 10, -3 },
              { 54641, 10, -4 },
              { 7587, 10, -3 },
              { 85655, 10, -4 },
              { 3732, 10, -3 },
              { 88762, 10, -4 },
              { 92334, 10, -4 },
              { 85655, 10, -4 },
              { 105225, 10, -4 },
              { 2866, 10, -3 },
              { 3732, 10, -3 },
              { 98547, 10, -4 },
              { 102119, 10, -4 },
              { 2, 10, 0 },
              { 2866, 10, -3 },
              { 11501, 10, -3 },
              { 2, 10, 0 },
              { 848, 10, -2 },
              { 54641, 10, -4 },
              { 54641, 10, -4 },
              { 84621, 10, -4 },
              { 90407, 10, -4 },
              { 86934, 10, -4 },
              { 91722, 10, -4 },
              { 84377, 10, -4 },
              { 2866, 10, -3 },
              { 4269, 10, -3 },
              { 100473, 10, -4 },
              { 106259, 10, -4 },
              { 14631, 10, -4 },
              { 2866, 10, -3 },
              { 113732, 10, -4 },
              { 121077, 10, -4 },
              { 116289, 10, -4 },
              { 14631, 10, -4 }
            },
            y {
              { -21904, 10, -4 },
              { 28087, 10, -4 },
              { -1909, 10, -4 },
              { -1909, 10, -4 },
              { 8091, 10, -4 },
              { -4956, 10, -4 },
              { 11138, 10, -4 },
              { 3091, 10, -4 },
              { 13091, 10, -4 },
              { 8091, 10, -4 },
              { -14462, 10, -4 },
              { -6909, 10, -4 },
              { 20644, 10, -4 },
              { -16524, 10, -4 },
              { 13091, 10, -4 },
              { -26029, 10, -4 },
              { -9081, 10, -4 },
              { 22706, 10, -4 },
              { -20648, 10, -4 },
              { 8091, 10, -4 },
              { 23091, 10, -4 },
              { -28091, 10, -4 },
              { -11143, 10, -4 },
              { 13091, 10, -4 },
              { 28091, 10, -4 },
              { -2271, 10, -3 },
              { 23091, 10, -4 },
              { 3091, 10, -4 },
              { 19291, 10, -4 },
              { -13109, 10, -4 },
              { -30644, 10, -4 },
              { -3187, 10, -4 },
              { 16639, 10, -4 },
              { 23984, 10, -4 },
              { 28772, 10, -4 },
              { 1891, 10, -4 },
              { 26191, 10, -4 },
              { -33984, 10, -4 },
              { -6528, 10, -4 },
              { 9991, 10, -4 },
              { 34291, 10, -4 },
              { -28777, 10, -4 },
              { -23989, 10, -4 },
              { -16644, 10, -4 },
              { 26191, 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,
                3,
                4,
                4,
                5,
                5,
                6,
                7,
                9,
                14,
                14,
                15,
                15,
                16,
                17,
                19,
                19,
                20,
                21,
                24,
                25
              },
              aid2 {
                5,
                6,
                12,
                10,
                12,
                7,
                9,
                8,
                8,
                10,
                16,
                17,
                20,
                21,
                22,
                23,
                22,
                23,
                24,
                25,
                27,
                27
              }
            }
          }
        }
      }
    },
    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 { 549, 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 3
      },
      {
        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 4
      },
      {
        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 '00000371E07B30000000000000000000000000000001600000003C60
8000000000005801F400001E00000000000C0C819E0437D0B70C1800A803A47364008280293702
A009D821B864D88828FAC0DDF1842588688002C8C9E71C8BC0BE40000000000000008000000000
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-[7-(4-methylbenzoyl)-3-phenyl-pyrrolo[1,2-c]pyrimidin-5-
yl]ethanone"
      },
      {
        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-[7-[(4-methylphenyl)-oxomethyl]-3-phenyl-5-pyrrolo[1,2-c
]pyrimidinyl]ethanone"
      },
      {
        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-[7-(4-methylbenzoyl)-3-phenylpyrrolo[1,2-c]pyrimidin-5-y
l]ethanone"
      },
      {
        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-[7-(4-methylbenzoyl)-3-phenylpyrrolo[1,2-c]pyrimidin-5-y
l]ethanone"
      },
      {
        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-[7-(4-methylphenyl)carbonyl-3-phenyl-pyrrolo[1,2-c]pyrim
idin-5-yl]ethanone"
      },
      {
        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-(3-phenyl-7-p-toluoyl-pyrrolo[1,2-c]pyrimidin-5-yl)ethan
one"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C23H18N2O2/c1-15-8-10-18(11-9-15)23(27)22-12-19(1
6(2)26)21-13-20(24-14-25(21)22)17-6-4-3-5-7-17/h3-14H,1-2H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "XTZOLBIYTADEGK-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 { 52, 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 "354.136827821"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C23H18N2O2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "354.4"
      },
      {
        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=C(C=C1)C(=O)C2=CC(=C3N2C=NC(=C3)C4=CC=CC=C4)C(=O)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=C(C=C1)C(=O)C2=CC(=C3N2C=NC(=C3)C4=CC=CC=C4)C(=O)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 { 514, 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 "354.136827821"
      }
    },
    count {
      heavy-atom 27,
      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
    }
  }
}