PC-Compounds ::= {
  {
    id {
      id cid 68836448
    },
    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,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        58,
        59,
        60,
        61,
        62,
        63,
        64,
        65,
        66
      },
      element {
        cl,
        f,
        o,
        o,
        o,
        o,
        n,
        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,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        18,
        18,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        28,
        29,
        30,
        31,
        31,
        32,
        32,
        33,
        33,
        35,
        36,
        36,
        37,
        38,
        39,
        39,
        39,
        40
      },
      aid2 {
        27,
        35,
        11,
        15,
        22,
        23,
        20,
        39,
        17,
        21,
        29,
        55,
        17,
        56,
        57,
        29,
        40,
        38,
        40,
        12,
        17,
        41,
        13,
        14,
        16,
        42,
        18,
        43,
        20,
        44,
        45,
        19,
        30,
        19,
        46,
        47,
        48,
        49,
        25,
        26,
        27,
        28,
        24,
        50,
        51,
        32,
        33,
        27,
        52,
        28,
        53,
        54,
        31,
        34,
        34,
        38,
        35,
        58,
        36,
        59,
        37,
        37,
        60,
        61,
        62,
        63,
        64,
        65,
        66
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        triple,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 11,
        above 3,
        top 12,
        bottom 17,
        below 41,
        parity any,
        type tetrahedral
      }
    },
    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,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64,
          65,
          66
        },
        conformers {
          {
            x {
              { 68671, 10, -4 },
              { 111972, 10, -4 },
              { 4269, 10, -3 },
              { 85991, 10, -4 },
              { 25369, 10, -4 },
              { 3403, 10, -3 },
              { 85991, 10, -4 },
              { 25369, 10, -4 },
              { 103312, 10, -4 },
              { 111972, 10, -4 },
              { 4269, 10, -3 },
              { 5135, 10, -3 },
              { 6001, 10, -3 },
              { 5135, 10, -3 },
              { 3403, 10, -3 },
              { 68671, 10, -4 },
              { 3403, 10, -3 },
              { 6001, 10, -3 },
              { 68671, 10, -4 },
              { 3403, 10, -3 },
              { 85991, 10, -4 },
              { 85991, 10, -4 },
              { 94651, 10, -4 },
              { 94651, 10, -4 },
              { 77331, 10, -4 },
              { 94651, 10, -4 },
              { 77331, 10, -4 },
              { 94651, 10, -4 },
              { 94651, 10, -4 },
              { 77331, 10, -4 },
              { 94651, 10, -4 },
              { 103312, 10, -4 },
              { 85991, 10, -4 },
              { 85991, 10, -4 },
              { 103312, 10, -4 },
              { 85991, 10, -4 },
              { 94651, 10, -4 },
              { 103312, 10, -4 },
              { 25369, 10, -4 },
              { 111972, 10, -4 },
              { 48059, 10, -4 },
              { 6001, 10, -3 },
              { 45981, 10, -4 },
              { 31909, 10, -4 },
              { 27924, 10, -4 },
              { 6001, 10, -3 },
              { 7404, 10, -3 },
              { 3615, 10, -3 },
              { 40135, 10, -4 },
              { 100757, 10, -4 },
              { 96772, 10, -4 },
              { 71962, 10, -4 },
              { 100021, 10, -4 },
              { 100021, 10, -4 },
              { 80622, 10, -4 },
              { 2, 10, 0 },
              { 25369, 10, -4 },
              { 108681, 10, -4 },
              { 80622, 10, -4 },
              { 80622, 10, -4 },
              { 94651, 10, -4 },
              { 103312, 10, -4 },
              { 19169, 10, -4 },
              { 25369, 10, -4 },
              { 31569, 10, -4 },
              { 117341, 10, -4 }
            },
            y {
              { -15, 10, -1 },
              { -6, 10, 0 },
              { 3, 10, 0 },
              { -25, 10, -1 },
              { 1, 10, 0 },
              { 55, 10, -1 },
              { 15, 10, -1 },
              { 4, 10, 0 },
              { 15, 10, -1 },
              { 3, 10, 0 },
              { 4, 10, 0 },
              { 45, 10, -1 },
              { 4, 10, 0 },
              { 55, 10, -1 },
              { 25, 10, -1 },
              { 45, 10, -1 },
              { 45, 10, -1 },
              { 6, 10, 0 },
              { 55, 10, -1 },
              { 15, 10, -1 },
              { 5, 10, -1 },
              { -15, 10, -1 },
              { -3, 10, 0 },
              { -4, 10, 0 },
              { 0, 10, 0 },
              { 0, 10, 0 },
              { -1, 10, 0 },
              { -1, 10, 0 },
              { 2, 10, 0 },
              { 4, 10, 0 },
              { 3, 10, 0 },
              { -45, 10, -1 },
              { -45, 10, -1 },
              { 35, 10, -1 },
              { -55, 10, -1 },
              { -55, 10, -1 },
              { -6, 10, 0 },
              { 35, 10, -1 },
              { -0, 10, 0 },
              { 2, 10, 0 },
              { 369, 10, -2 },
              { 338, 10, -2 },
              { 581, 10, -2 },
              { 30826, 10, -4 },
              { 23923, 10, -4 },
              { 662, 10, -2 },
              { 581, 10, -2 },
              { 9174, 10, -4 },
              { 16077, 10, -4 },
              { -31077, 10, -4 },
              { -24174, 10, -4 },
              { 31, 10, -2 },
              { 31, 10, -2 },
              { -131, 10, -2 },
              { 181, 10, -2 },
              { 431, 10, -2 },
              { 338, 10, -2 },
              { -419, 10, -2 },
              { -419, 10, -2 },
              { -581, 10, -2 },
              { -662, 10, -2 },
              { 412, 10, -2 },
              { -0, 10, 0 },
              { -62, 10, -2 },
              { -0, 10, 0 },
              { 169, 10, -2 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                9,
                9,
                10,
                10,
                11,
                12,
                12,
                13,
                14,
                16,
                18,
                21,
                21,
                22,
                22,
                24,
                24,
                25,
                26,
                29,
                31,
                32,
                33,
                35,
                36
              },
              aid2 {
                29,
                40,
                38,
                40,
                17,
                13,
                14,
                16,
                18,
                19,
                19,
                25,
                26,
                27,
                28,
                32,
                33,
                27,
                28,
                31,
                38,
                35,
                36,
                37,
                37
              }
            }
          }
        }
      }
    },
    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 { 856, 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 8
      },
      {
        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 2
      },
      {
        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 13
      },
      {
        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 '00000371E07BB9000400000000000000000000000000000000003C60
C100000000000001D400001F02100000000C1EE19A2E3FF696C81400E8123777740A8288293127
E009D8216E6F988F2EF3C5FFDF873C28ECD013CAE827B8C8E08E00400200020008000080040004
001000000000000000'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-[3-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]py
rimidin-5-yl]ethynyl]phenyl]-2-(2-methoxyethoxy)acetamide"
      },
      {
        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-[3-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5
-pyrimidinyl]ethynyl]phenyl]-2-(2-methoxyethoxy)acetamide"
      },
      {
        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-[3-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]py
rimidin-5-yl]ethynyl]phenyl]-2-(2-methoxyethoxy)acetamide"
      },
      {
        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-[3-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]py
rimidin-5-yl]ethynyl]phenyl]-2-(2-methoxyethoxy)acetamide"
      },
      {
        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-[3-[2-[4-[[3-chloranyl-4-[(3-fluorophenyl)methoxy]phenyl
]amino]pyrimidin-5-yl]ethynyl]phenyl]-2-(2-methoxyethoxy)ethanamide"
      },
      {
        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-[3-[2-[4-[3-chloro-4-(3-fluorobenzyl)oxy-anilino]pyrimid
in-5-yl]ethynyl]phenyl]-2-(2-methoxyethoxy)acetamide"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C30H26ClFN4O4/c1-38-12-13-39-28(29(33)37)22-6-2-4
-20(14-22)8-9-23-17-34-19-35-30(23)36-25-10-11-27(26(31)16-25)40-18-21-5-3-7-2
4(32)15-21/h2-7,10-11,14-17,19,28H,12-13,18H2,1H3,(H2,33,37)(H,34,35,36)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "RPLJJKSWPAHLGE-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 { 49, 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 "560.1626612"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C30H26ClFN4O4"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "561.0"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "COCCOC(C1=CC=CC(=C1)C#CC2=CN=CN=C2NC3=CC(=C(C=C3)OCC4=CC(=
CC=C4)F)Cl)C(=O)N"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "COCCOC(C1=CC=CC(=C1)C#CC2=CN=CN=C2NC3=CC(=C(C=C3)OCC4=CC(=
CC=C4)F)Cl)C(=O)N"
      },
      {
        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 { 109, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "560.1626612"
      }
    },
    count {
      heavy-atom 40,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}