PC-Compounds ::= {
  {
    id {
      id cid 68833377
    },
    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,
        67,
        68
      },
      element {
        cl,
        f,
        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,
        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,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        22,
        23,
        23,
        24,
        25,
        25,
        26,
        26,
        28,
        28,
        28,
        29,
        29,
        30,
        30,
        31,
        31,
        33,
        34,
        34,
        35,
        35,
        36,
        37,
        38,
        38,
        39,
        40
      },
      aid2 {
        32,
        37,
        11,
        21,
        21,
        26,
        28,
        21,
        55,
        56,
        23,
        27,
        59,
        27,
        40,
        36,
        40,
        11,
        12,
        41,
        42,
        14,
        43,
        13,
        44,
        45,
        15,
        46,
        47,
        16,
        17,
        48,
        49,
        50,
        18,
        51,
        19,
        52,
        20,
        22,
        20,
        53,
        54,
        24,
        30,
        31,
        25,
        27,
        36,
        32,
        33,
        29,
        57,
        58,
        34,
        35,
        32,
        60,
        33,
        61,
        62,
        37,
        63,
        38,
        64,
        65,
        39,
        39,
        66,
        67,
        68
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        triple,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 11,
        above 3,
        top 10,
        bottom 14,
        below 43,
        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,
          67,
          68
        },
        conformers {
          {
            x {
              { 77331, 10, -4 },
              { 120632, 10, -4 },
              { 4269, 10, -3 },
              { 3403, 10, -3 },
              { 94651, 10, -4 },
              { 25369, 10, -4 },
              { 94651, 10, -4 },
              { 111972, 10, -4 },
              { 120632, 10, -4 },
              { 5135, 10, -3 },
              { 5135, 10, -3 },
              { 4269, 10, -3 },
              { 4269, 10, -3 },
              { 6001, 10, -3 },
              { 3403, 10, -3 },
              { 68671, 10, -4 },
              { 6001, 10, -3 },
              { 77331, 10, -4 },
              { 68671, 10, -4 },
              { 77331, 10, -4 },
              { 3403, 10, -3 },
              { 85991, 10, -4 },
              { 94651, 10, -4 },
              { 94651, 10, -4 },
              { 103312, 10, -4 },
              { 94651, 10, -4 },
              { 103312, 10, -4 },
              { 103312, 10, -4 },
              { 103312, 10, -4 },
              { 85991, 10, -4 },
              { 103312, 10, -4 },
              { 85991, 10, -4 },
              { 103312, 10, -4 },
              { 111972, 10, -4 },
              { 94651, 10, -4 },
              { 111972, 10, -4 },
              { 111972, 10, -4 },
              { 94651, 10, -4 },
              { 103312, 10, -4 },
              { 120632, 10, -4 },
              { 53471, 10, -4 },
              { 57456, 10, -4 },
              { 5135, 10, -3 },
              { 40569, 10, -4 },
              { 36584, 10, -4 },
              { 4481, 10, -3 },
              { 48796, 10, -4 },
              { 3093, 10, -3 },
              { 2866, 10, -3 },
              { 3713, 10, -3 },
              { 68671, 10, -4 },
              { 54641, 10, -4 },
              { 68671, 10, -4 },
              { 827, 10, -2 },
              { 2, 10, 0 },
              { 25369, 10, -4 },
              { 109417, 10, -4 },
              { 105432, 10, -4 },
              { 89282, 10, -4 },
              { 80622, 10, -4 },
              { 108681, 10, -4 },
              { 108681, 10, -4 },
              { 117341, 10, -4 },
              { 89282, 10, -4 },
              { 111972, 10, -4 },
              { 89282, 10, -4 },
              { 103312, 10, -4 },
              { 126002, 10, -4 }
            },
            y {
              { -15, 10, -1 },
              { -6, 10, 0 },
              { 45, 10, -1 },
              { 3, 10, 0 },
              { -25, 10, -1 },
              { 45, 10, -1 },
              { 15, 10, -1 },
              { 15, 10, -1 },
              { 3, 10, 0 },
              { 3, 10, 0 },
              { 4, 10, 0 },
              { 25, 10, -1 },
              { 15, 10, -1 },
              { 45, 10, -1 },
              { 1, 10, 0 },
              { 4, 10, 0 },
              { 55, 10, -1 },
              { 45, 10, -1 },
              { 6, 10, 0 },
              { 55, 10, -1 },
              { 4, 10, 0 },
              { 4, 10, 0 },
              { 5, 10, -1 },
              { 35, 10, -1 },
              { 3, 10, 0 },
              { -15, 10, -1 },
              { 2, 10, 0 },
              { -3, 10, 0 },
              { -4, 10, 0 },
              { 0, 10, 0 },
              { 0, 10, 0 },
              { -1, 10, 0 },
              { -1, 10, 0 },
              { -45, 10, -1 },
              { -45, 10, -1 },
              { 35, 10, -1 },
              { -55, 10, -1 },
              { -55, 10, -1 },
              { -6, 10, 0 },
              { 2, 10, 0 },
              { 24174, 10, -4 },
              { 31077, 10, -4 },
              { 462, 10, -2 },
              { 30826, 10, -4 },
              { 23923, 10, -4 },
              { 9174, 10, -4 },
              { 16077, 10, -4 },
              { 15369, 10, -4 },
              { 69, 10, -2 },
              { 4631, 10, -4 },
              { 338, 10, -2 },
              { 581, 10, -2 },
              { 662, 10, -2 },
              { 581, 10, -2 },
              { 419, 10, -2 },
              { 512, 10, -2 },
              { -31077, 10, -4 },
              { -24174, 10, -4 },
              { 181, 10, -2 },
              { 31, 10, -2 },
              { 31, 10, -2 },
              { -131, 10, -2 },
              { -419, 10, -2 },
              { -419, 10, -2 },
              { 412, 10, -2 },
              { -581, 10, -2 },
              { -662, 10, -2 },
              { 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 {
                8,
                8,
                9,
                9,
                11,
                14,
                14,
                16,
                17,
                18,
                19,
                23,
                23,
                25,
                25,
                26,
                26,
                29,
                29,
                30,
                31,
                34,
                35,
                37,
                38
              },
              aid2 {
                27,
                40,
                36,
                40,
                10,
                16,
                17,
                18,
                19,
                20,
                20,
                30,
                31,
                27,
                36,
                32,
                33,
                34,
                35,
                32,
                33,
                37,
                38,
                39,
                39
              }
            }
          }
        }
      }
    },
    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 { 853, 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 7
      },
      {
        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 '00000371E07BB1000400000000000000000000000000000000003C60
C100000000000001D400001F02100000000C1EE19A2E3FFE96C81400E81236677C088288293127
E009D8202E6F998C2EE3C5FBDB8E3C28ECD013C8E827B0C0E00E00400200020008000080040004
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 "1-[3-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]py
rimidin-5-yl]ethynyl]phenyl]pentyl carbamate"
      },
      {
        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 "carbamic acid
 1-[3-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5-pyrimidinyl]ethyny
l]phenyl]pentyl ester"
      },
      {
        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-[3-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]py
rimidin-5-yl]ethynyl]phenyl]pentyl carbamate"
      },
      {
        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-[3-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]py
rimidin-5-yl]ethynyl]phenyl]pentyl carbamate"
      },
      {
        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-[3-[2-[4-[[3-chloranyl-4-[(3-fluorophenyl)methoxy]phenyl
]amino]pyrimidin-5-yl]ethynyl]phenyl]pentyl carbamate"
      },
      {
        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 "carbamic acid
 1-[3-[2-[4-[3-chloro-4-(3-fluorobenzyl)oxy-anilino]pyrimidin-5-yl]ethynyl]phe
nyl]pentyl ester"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C31H28ClFN4O3/c1-2-3-10-28(40-31(34)38)23-8-4-6-2
1(15-23)11-12-24-18-35-20-36-30(24)37-26-13-14-29(27(32)17-26)39-19-22-7-5-9-2
5(33)16-22/h4-9,13-18,20,28H,2-3,10,19H2,1H3,(H2,34,38)(H,35,36,37)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "ZKWPSBUXBNZDPF-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 { 72, 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 "558.1833966"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C31H28ClFN4O3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "559.0"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCCCC(C1=CC=CC(=C1)C#CC2=CN=CN=C2NC3=CC(=C(C=C3)OCC4=CC(=C
C=C4)F)Cl)OC(=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 "CCCCC(C1=CC=CC(=C1)C#CC2=CN=CN=C2NC3=CC(=C(C=C3)OCC4=CC(=C
C=C4)F)Cl)OC(=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 { 994, 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 "558.1833966"
      }
    },
    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
    }
  }
}