PC-Compounds ::= {
  {
    id {
      id cid 69608180
    },
    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
      },
      element {
        cl,
        f,
        o,
        n,
        n,
        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,
        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,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        24,
        25,
        25,
        26,
        27,
        27,
        28,
        28,
        29,
        30,
        31
      },
      aid2 {
        17,
        24,
        11,
        12,
        10,
        16,
        35,
        16,
        29,
        23,
        29,
        30,
        32,
        31,
        32,
        32,
        49,
        50,
        14,
        15,
        17,
        18,
        13,
        33,
        34,
        20,
        21,
        17,
        36,
        18,
        37,
        19,
        38,
        22,
        23,
        24,
        39,
        25,
        40,
        27,
        41,
        42,
        26,
        26,
        43,
        44,
        28,
        45,
        30,
        31,
        46,
        47,
        48
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 22,
        ltop 19,
        lbottom 41,
        right 27,
        rtop 28,
        rbottom 45,
        parity any,
        type planar
      }
    },
    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
        },
        conformers {
          {
            x {
              { 4269, 10, -3 },
              { 5135, 10, -3 },
              { 6001, 10, -3 },
              { 6001, 10, -3 },
              { 77331, 10, -4 },
              { 85991, 10, -4 },
              { 3403, 10, -3 },
              { 4269, 10, -3 },
              { 25369, 10, -4 },
              { 6001, 10, -3 },
              { 6001, 10, -3 },
              { 68671, 10, -4 },
              { 68671, 10, -4 },
              { 5135, 10, -3 },
              { 68671, 10, -4 },
              { 68671, 10, -4 },
              { 5135, 10, -3 },
              { 68671, 10, -4 },
              { 68671, 10, -4 },
              { 6001, 10, -3 },
              { 77331, 10, -4 },
              { 6001, 10, -3 },
              { 77331, 10, -4 },
              { 6001, 10, -3 },
              { 77331, 10, -4 },
              { 68671, 10, -4 },
              { 6001, 10, -3 },
              { 5135, 10, -3 },
              { 85991, 10, -4 },
              { 4269, 10, -3 },
              { 5135, 10, -3 },
              { 3403, 10, -3 },
              { 74776, 10, -4 },
              { 70791, 10, -4 },
              { 54641, 10, -4 },
              { 45981, 10, -4 },
              { 7404, 10, -3 },
              { 7404, 10, -3 },
              { 54641, 10, -4 },
              { 827, 10, -2 },
              { 54641, 10, -4 },
              { 77331, 10, -4 },
              { 827, 10, -2 },
              { 68671, 10, -4 },
              { 6538, 10, -3 },
              { 9136, 10, -3 },
              { 4269, 10, -3 },
              { 5672, 10, -3 },
              { 25369, 10, -4 },
              { 2, 10, 0 }
            },
            y {
              { -206, 10, -2 },
              { -656, 10, -2 },
              { -306, 10, -2 },
              { 94, 10, -2 },
              { 94, 10, -2 },
              { 244, 10, -2 },
              { 444, 10, -2 },
              { 594, 10, -2 },
              { 594, 10, -2 },
              { -6, 10, -2 },
              { -206, 10, -2 },
              { -356, 10, -2 },
              { -456, 10, -2 },
              { -56, 10, -2 },
              { -56, 10, -2 },
              { 144, 10, -2 },
              { -156, 10, -2 },
              { -156, 10, -2 },
              { 244, 10, -2 },
              { -506, 10, -2 },
              { -506, 10, -2 },
              { 294, 10, -2 },
              { 294, 10, -2 },
              { -606, 10, -2 },
              { -606, 10, -2 },
              { -656, 10, -2 },
              { 394, 10, -2 },
              { 444, 10, -2 },
              { 144, 10, -2 },
              { 394, 10, -2 },
              { 544, 10, -2 },
              { 544, 10, -2 },
              { -36677, 10, -4 },
              { -29774, 10, -4 },
              { 125, 10, -2 },
              { -25, 10, -2 },
              { -25, 10, -2 },
              { -187, 10, -2 },
              { -475, 10, -2 },
              { -475, 10, -2 },
              { 263, 10, -2 },
              { 356, 10, -2 },
              { -637, 10, -2 },
              { -718, 10, -2 },
              { 425, 10, -2 },
              { 113, 10, -2 },
              { 332, 10, -2 },
              { 575, 10, -2 },
              { 656, 10, -2 },
              { 563, 10, -2 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                crossed,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                5,
                5,
                6,
                6,
                7,
                7,
                8,
                8,
                10,
                10,
                11,
                11,
                13,
                13,
                14,
                15,
                16,
                19,
                20,
                21,
                22,
                24,
                25,
                28,
                28
              },
              aid2 {
                16,
                29,
                23,
                29,
                30,
                32,
                31,
                32,
                14,
                15,
                17,
                18,
                20,
                21,
                17,
                18,
                19,
                23,
                24,
                25,
                27,
                26,
                26,
                30,
                31
              }
            }
          }
        }
      }
    },
    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 { 593, 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 7
      },
      {
        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 '00000371E07BA1000400000000000000000000000000000000003C78
8100000000000001F400001F02100000000C0EE19A2E3DF696C81400A002366764008288293127
E009D8202E6F988C2EE3C5FBDB863C28ECD013C8E827B0C0200E00400000020008000080000004
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 "5-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrim
idin-5-yl]vinyl]pyrimidin-2-amine"
      },
      {
        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 "5-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5-py
rimidinyl]ethenyl]-2-pyrimidinamine"
      },
      {
        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 "5-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrim
idin-5-yl]ethenyl]pyrimidin-2-amine"
      },
      {
        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 "5-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrim
idin-5-yl]ethenyl]pyrimidin-2-amine"
      },
      {
        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 "5-[2-[4-[[3-chloranyl-4-[(3-fluorophenyl)methoxy]phenyl]am
ino]pyrimidin-5-yl]ethenyl]pyrimidin-2-amine"
      },
      {
        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 "[5-[2-(2-aminopyrimidin-5-yl)vinyl]pyrimidin-4-yl]-[3-chlo
ro-4-(3-fluorobenzyl)oxy-phenyl]amine"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C23H18ClFN6O/c24-20-9-19(6-7-21(20)32-13-15-2-1-3
-18(25)8-15)31-22-17(12-27-14-30-22)5-4-16-10-28-23(26)29-11-16/h1-12,14H,13H2
,(H2,26,28,29)(H,27,30,31)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "RTPYMEWJVJLKKS-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 { 45, 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 "448.1214651"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C23H18ClFN6O"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "448.9"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1=CC(=CC(=C1)F)COC2=C(C=C(C=C2)NC3=NC=NC=C3C=CC4=CN=C(N=C
4)N)Cl"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1=CC(=CC(=C1)F)COC2=C(C=C(C=C2)NC3=NC=NC=C3C=CC4=CN=C(N=C
4)N)Cl"
      },
      {
        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 { 988, 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 "448.1214651"
      }
    },
    count {
      heavy-atom 32,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 0,
      bond-chiral-undef 1,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}