PC-Compounds ::= {
  {
    id {
      id cid 2049551
    },
    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
      },
      element {
        cl,
        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,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        8,
        9,
        9,
        10,
        10,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        18,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        22,
        23
      },
      aid2 {
        11,
        7,
        8,
        9,
        7,
        19,
        11,
        19,
        6,
        8,
        10,
        7,
        11,
        24,
        12,
        13,
        14,
        15,
        17,
        25,
        18,
        26,
        20,
        27,
        21,
        28,
        17,
        18,
        22,
        29,
        30,
        31,
        23,
        32,
        23,
        33,
        34,
        35,
        36,
        37
      },
      order {
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { 2866, 10, -3 },
              { 46783, 10, -4 },
              { 2866, 10, -3 },
              { 2, 10, 0 },
              { 46783, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 52619, 10, -4 },
              { 49889, 10, -4 },
              { 49889, 10, -4 },
              { 2866, 10, -3 },
              { 43211, 10, -4 },
              { 59674, 10, -4 },
              { 59674, 10, -4 },
              { 43211, 10, -4 },
              { 56103, 10, -4 },
              { 46318, 10, -4 },
              { 62781, 10, -4 },
              { 2, 10, 0 },
              { 62781, 10, -4 },
              { 46318, 10, -4 },
              { 59209, 10, -4 },
              { 56103, 10, -4 },
              { 58819, 10, -4 },
              { 37144, 10, -4 },
              { 63815, 10, -4 },
              { 63815, 10, -4 },
              { 37144, 10, -4 },
              { 42177, 10, -4 },
              { 68848, 10, -4 },
              { 14631, 10, -4 },
              { 68848, 10, -4 },
              { 42177, 10, -4 },
              { 53316, 10, -4 },
              { 61135, 10, -4 },
              { 65102, 10, -4 },
              { 58029, 10, -4 }
            },
            y {
              { 24753, 10, -4 },
              { -3295, 10, -4 },
              { -5247, 10, -4 },
              { 9753, 10, -4 },
              { 128, 10, -2 },
              { 9753, 10, -4 },
              { -247, 10, -4 },
              { 4753, 10, -4 },
              { -128, 10, -2 },
              { 22305, 10, -4 },
              { 14753, 10, -4 },
              { -20243, 10, -4 },
              { -14862, 10, -4 },
              { 24367, 10, -4 },
              { 29748, 10, -4 },
              { -3181, 10, -3 },
              { -29748, 10, -4 },
              { -24367, 10, -4 },
              { -247, 10, -4 },
              { 33872, 10, -4 },
              { 39253, 10, -4 },
              { -41316, 10, -4 },
              { 41316, 10, -4 },
              { 4753, 10, -4 },
              { -18964, 10, -4 },
              { -10247, 10, -4 },
              { 19753, 10, -4 },
              { 2847, 10, -3 },
              { -34363, 10, -4 },
              { -25646, 10, -4 },
              { -3347, 10, -4 },
              { 35151, 10, -4 },
              { 43868, 10, -4 },
              { -43242, 10, -4 },
              { -47209, 10, -4 },
              { -39389, 10, -4 },
              { 47209, 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 {
                2,
                2,
                3,
                3,
                4,
                4,
                5,
                5,
                6,
                6,
                9,
                9,
                10,
                10,
                12,
                13,
                14,
                15,
                16,
                16,
                20,
                21
              },
              aid2 {
                7,
                8,
                7,
                19,
                11,
                19,
                6,
                8,
                7,
                11,
                12,
                13,
                14,
                15,
                17,
                18,
                20,
                21,
                17,
                18,
                23,
                23
              }
            }
          }
        }
      }
    },
    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 { 39, 10, 1 }
      },
      {
        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 2
      },
      {
        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 2
      },
      {
        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 '00000371C07B00000400000000000000000000000001600000003C60
8000000000005801FC00001C02000000000C0AC11B243FF0DF0C1000A002366764008280293106
A009D820286698882862C1DBD1842408688002C8C8271080C00E88000000000000001000000000
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-5-phenyl-7-(p-tolyl)pyrrolo[2,3-d]pyrimidine"
      },
      {
        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-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidi
ne"
      },
      {
        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-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidi
ne"
      },
      {
        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-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidi
ne"
      },
      {
        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-methylphenyl)-5-phenyl-pyrrolo[2,3-d]pyri
midine"
      },
      {
        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-5-phenyl-7-(p-tolyl)pyrrolo[2,3-d]pyrimidine"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C19H14ClN3/c1-13-7-9-15(10-8-13)23-11-16(14-5-3-2
-4-6-14)17-18(20)21-12-22-19(17)23/h2-12H,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "YXFXRKMVZRLEBX-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 { 52, 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 "319.0876252"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C19H14ClN3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "319.8"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1=CC=C(C=C1)N2C=C(C3=C2N=CN=C3Cl)C4=CC=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 "CC1=CC=C(C=C1)N2C=C(C3=C2N=CN=C3Cl)C4=CC=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 { 307, 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 "319.0876252"
      }
    },
    count {
      heavy-atom 23,
      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
    }
  }
}