PC-Compounds ::= {
  {
    id {
      id cid 56656255
    },
    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,
        46,
        47,
        48
      },
      element {
        cl,
        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,
        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,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        10,
        10,
        11,
        11,
        12,
        12,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        26,
        26,
        27,
        27,
        28,
        29,
        30,
        30,
        30
      },
      aid2 {
        13,
        25,
        30,
        6,
        9,
        11,
        9,
        20,
        13,
        20,
        7,
        10,
        8,
        12,
        9,
        13,
        16,
        17,
        14,
        15,
        18,
        19,
        21,
        31,
        22,
        32,
        23,
        33,
        24,
        34,
        26,
        35,
        27,
        36,
        37,
        25,
        38,
        25,
        39,
        28,
        40,
        28,
        41,
        29,
        42,
        29,
        43,
        44,
        45,
        46,
        47,
        48
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        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,
          42,
          43,
          44,
          45,
          46,
          47,
          48
        },
        conformers {
          {
            x {
              { 2866, 10, -3 },
              { 59209, 10, -4 },
              { 46783, 10, -4 },
              { 2866, 10, -3 },
              { 2, 10, 0 },
              { 52619, 10, -4 },
              { 46783, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 62619, 10, -4 },
              { 49889, 10, -4 },
              { 49889, 10, -4 },
              { 2866, 10, -3 },
              { 43211, 10, -4 },
              { 59674, 10, -4 },
              { 67619, 10, -4 },
              { 67619, 10, -4 },
              { 43211, 10, -4 },
              { 59674, 10, -4 },
              { 2, 10, 0 },
              { 46318, 10, -4 },
              { 62781, 10, -4 },
              { 77619, 10, -4 },
              { 77619, 10, -4 },
              { 56103, 10, -4 },
              { 46318, 10, -4 },
              { 62781, 10, -4 },
              { 82619, 10, -4 },
              { 56103, 10, -4 },
              { 52531, 10, -4 },
              { 37144, 10, -4 },
              { 63815, 10, -4 },
              { 64519, 10, -4 },
              { 64519, 10, -4 },
              { 37144, 10, -4 },
              { 63815, 10, -4 },
              { 14631, 10, -4 },
              { 42177, 10, -4 },
              { 68848, 10, -4 },
              { 80719, 10, -4 },
              { 80719, 10, -4 },
              { 42177, 10, -4 },
              { 68848, 10, -4 },
              { 88819, 10, -4 },
              { 58029, 10, -4 },
              { 47916, 10, -4 },
              { 4839, 10, -3 },
              { 57145, 10, -4 }
            },
            y {
              { 28474, 10, -4 },
              { -37594, 10, -4 },
              { 427, 10, -4 },
              { -1526, 10, -4 },
              { 13474, 10, -4 },
              { 8474, 10, -4 },
              { 16521, 10, -4 },
              { 13474, 10, -4 },
              { 3474, 10, -4 },
              { 8474, 10, -4 },
              { -9078, 10, -4 },
              { 26027, 10, -4 },
              { 18474, 10, -4 },
              { -16521, 10, -4 },
              { -11141, 10, -4 },
              { 17134, 10, -4 },
              { -186, 10, -4 },
              { 3347, 10, -3 },
              { 28089, 10, -4 },
              { 3474, 10, -4 },
              { -26027, 10, -4 },
              { -20646, 10, -4 },
              { 17134, 10, -4 },
              { -186, 10, -4 },
              { -28089, 10, -4 },
              { 42975, 10, -4 },
              { 37594, 10, -4 },
              { 8474, 10, -4 },
              { 45037, 10, -4 },
              { -45037, 10, -4 },
              { -15243, 10, -4 },
              { -6526, 10, -4 },
              { 22504, 10, -4 },
              { -5556, 10, -4 },
              { 32191, 10, -4 },
              { 23474, 10, -4 },
              { 374, 10, -4 },
              { -30641, 10, -4 },
              { -21924, 10, -4 },
              { 22504, 10, -4 },
              { -5556, 10, -4 },
              { 47589, 10, -4 },
              { 38873, 10, -4 },
              { 8474, 10, -4 },
              { 5093, 10, -3 },
              { -40896, 10, -4 },
              { -49652, 10, -4 },
              { -49178, 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,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                3,
                3,
                4,
                4,
                5,
                5,
                6,
                7,
                8,
                8,
                10,
                10,
                11,
                11,
                12,
                12,
                14,
                15,
                16,
                17,
                18,
                19,
                21,
                22,
                23,
                24,
                26,
                27
              },
              aid2 {
                6,
                9,
                9,
                20,
                13,
                20,
                7,
                8,
                9,
                13,
                16,
                17,
                14,
                15,
                18,
                19,
                21,
                22,
                23,
                24,
                26,
                27,
                25,
                25,
                28,
                28,
                29,
                29
              }
            }
          }
        }
      }
    },
    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 { 543, 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 3
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        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 "2021.10.14"
        },
        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 "2021.10.14"
        },
        value binary '00000371E07B20000400000000000000000000000001600000003C60
C100000000005801FC00001E02000000000C0E819F2637F6DF0C1400A003266364008288293126
A009D8202E6E988C2EE2C5FBDB8434286CC013C8E827B0C0C00E80400000000000000080000000
000000000000000000'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 "4-chloro-7-(4-methoxyphenyl)-5,6-diphenyl-pyrrolo[2,3-d]py
rimidine"
      },
      {
        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 "4-chloro-7-(4-methoxyphenyl)-5,6-diphenylpyrrolo[2,3-d]pyr
imidine"
      },
      {
        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 "4-chloro-7-(4-methoxyphenyl)-5,6-diphenylpyrrolo[2,3-d]pyr
imidine"
      },
      {
        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 "4-chloro-7-(4-methoxyphenyl)-5,6-diphenylpyrrolo[2,3-d]pyr
imidine"
      },
      {
        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 "4-chloranyl-7-(4-methoxyphenyl)-5,6-diphenyl-pyrrolo[2,3-d
]pyrimidine"
      },
      {
        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 "4-chloro-7-(4-methoxyphenyl)-5,6-diphenyl-pyrrolo[2,3-d]py
rimidine"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C25H18ClN3O/c1-30-20-14-12-19(13-15-20)29-23(18-1
0-6-3-7-11-18)21(17-8-4-2-5-9-17)22-24(26)27-16-28-25(22)29/h2-16H,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "JFTXWYIITCMHJC-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 { 65, 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 "411.1138399"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C25H18ClN3O"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "411.9"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "COC1=CC=C(C=C1)N2C(=C(C3=C2N=CN=C3Cl)C4=CC=CC=C4)C5=CC=CC=
C5"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "COC1=CC=C(C=C1)N2C(=C(C3=C2N=CN=C3Cl)C4=CC=CC=C4)C5=CC=CC=
C5"
      },
      {
        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 { 399, 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 "411.1138399"
      }
    },
    count {
      heavy-atom 30,
      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
    }
  }
}