PC-Compounds ::= {
  {
    id {
      id cid 66555040
    },
    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
      },
      element {
        f,
        f,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        19,
        20,
        20,
        22,
        23,
        23,
        24,
        25,
        26,
        26,
        27,
        27,
        28,
        29,
        29
      },
      aid2 {
        24,
        28,
        30,
        20,
        42,
        6,
        11,
        12,
        17,
        18,
        21,
        41,
        21,
        22,
        22,
        23,
        43,
        21,
        25,
        13,
        15,
        14,
        31,
        32,
        16,
        17,
        20,
        33,
        34,
        19,
        35,
        18,
        36,
        37,
        19,
        38,
        39,
        40,
        24,
        26,
        27,
        25,
        44,
        28,
        45,
        29,
        46,
        30,
        30,
        47
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 2866, 10, -3 },
              { 45981, 10, -4 },
              { 2866, 10, -3 },
              { 124528, 10, -4 },
              { 98744, 10, -4 },
              { 10458, 10, -3 },
              { 63301, 10, -4 },
              { 45981, 10, -4 },
              { 2866, 10, -3 },
              { 54641, 10, -4 },
              { 89282, 10, -4 },
              { 101851, 10, -4 },
              { 89282, 10, -4 },
              { 111636, 10, -4 },
              { 80622, 10, -4 },
              { 80622, 10, -4 },
              { 98744, 10, -4 },
              { 71962, 10, -4 },
              { 71962, 10, -4 },
              { 114743, 10, -4 },
              { 54641, 10, -4 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 3732, 10, -3 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 2, 10, 0 },
              { 3732, 10, -3 },
              { 2, 10, 0 },
              { 2866, 10, -3 },
              { 95713, 10, -4 },
              { 101645, 10, -4 },
              { 117774, 10, -4 },
              { 111842, 10, -4 },
              { 80622, 10, -4 },
              { 80622, 10, -4 },
              { 10067, 10, -3 },
              { 66592, 10, -4 },
              { 108604, 10, -4 },
              { 114537, 10, -4 },
              { 63301, 10, -4 },
              { 126454, 10, -4 },
              { 23291, 10, -4 },
              { 45981, 10, -4 },
              { 4269, 10, -3 },
              { 14631, 10, -4 },
              { 14631, 10, -4 }
            },
            y {
              { -16462, 10, -4 },
              { 33538, 10, -4 },
              { 43538, 10, -4 },
              { -37644, 10, -4 },
              { -1451, 10, -3 },
              { -6462, 10, -4 },
              { 3538, 10, -4 },
              { 3538, 10, -4 },
              { 3538, 10, -4 },
              { -11462, 10, -4 },
              { -11462, 10, -4 },
              { -24015, 10, -4 },
              { -1462, 10, -4 },
              { -26077, 10, -4 },
              { -16462, 10, -4 },
              { 3538, 10, -4 },
              { 1585, 10, -4 },
              { -1462, 10, -4 },
              { -11462, 10, -4 },
              { -35582, 10, -4 },
              { -1462, 10, -4 },
              { -1462, 10, -4 },
              { 13538, 10, -4 },
              { -11462, 10, -4 },
              { -16462, 10, -4 },
              { 18538, 10, -4 },
              { 18538, 10, -4 },
              { 28538, 10, -4 },
              { 28538, 10, -4 },
              { 33538, 10, -4 },
              { -24888, 10, -4 },
              { -30212, 10, -4 },
              { -25204, 10, -4 },
              { -1988, 10, -3 },
              { -22662, 10, -4 },
              { 9738, 10, -4 },
              { 7478, 10, -4 },
              { -14562, 10, -4 },
              { -36456, 10, -4 },
              { -41779, 10, -4 },
              { 9738, 10, -4 },
              { -43538, 10, -4 },
              { 438, 10, -4 },
              { -22662, 10, -4 },
              { 15438, 10, -4 },
              { 15438, 10, -4 },
              { 31638, 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 {
                5,
                5,
                6,
                8,
                8,
                10,
                10,
                11,
                11,
                13,
                13,
                15,
                16,
                18,
                22,
                23,
                23,
                24,
                26,
                27,
                28,
                29
              },
              aid2 {
                6,
                11,
                17,
                21,
                22,
                21,
                25,
                13,
                15,
                16,
                17,
                19,
                18,
                19,
                24,
                26,
                27,
                25,
                28,
                29,
                30,
                30
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2012.05.21"
        },
        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 { 549, 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 9
      },
      {
        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 3
      },
      {
        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 '00000371E07BA1800000000000000000000000000001600000003C60
8000000000005801FC00001F00180800000C08E19E0E3DF0F6C81200A203366764009284293182
A019D8203864988838E2C0D9D184E4086A9802C8C8271080000E00008040000200000001008000
040000000000000000'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 "3-[5-[[4-(3,4-difluoroanilino)-5-fluoro-pyrimidin-2-yl]ami
no]indazol-1-yl]propan-1-ol"
      },
      {
        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 "3-[5-[[4-(3,4-difluoroanilino)-5-fluoro-2-pyrimidinyl]amin
o]-1-indazolyl]-1-propanol"
      },
      {
        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 "3-[5-[[4-(3,4-difluoroanilino)-5-fluoropyrimidin-2-yl]amin
o]indazol-1-yl]propan-1-ol"
      },
      {
        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 "3-[5-[[4-(3,4-difluoroanilino)-5-fluoropyrimidin-2-yl]amin
o]indazol-1-yl]propan-1-ol"
      },
      {
        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 "3-[5-[[4-[[3,4-bis(fluoranyl)phenyl]amino]-5-fluoranyl-pyr
imidin-2-yl]amino]indazol-1-yl]propan-1-ol"
      },
      {
        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 "3-[5-[[4-(3,4-difluoroanilino)-5-fluoro-pyrimidin-2-yl]ami
no]indazol-1-yl]propan-1-ol"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C20H17F3N6O/c21-15-4-2-14(9-16(15)22)26-19-17(23)
11-24-20(28-19)27-13-3-5-18-12(8-13)10-25-29(18)6-1-7-30/h2-5,8-11,30H,1,6-7H2
,(H2,24,26,27,28)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "NZRHZADTVPNKRY-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 { 35, 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 "414.14159367"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C20H17F3N6O"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "414.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1=CC2=C(C=C1NC3=NC=C(C(=N3)NC4=CC(=C(C=C4)F)F)F)C=NN2CCCO"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1=CC2=C(C=C1NC3=NC=C(C(=N3)NC4=CC(=C(C=C4)F)F)F)C=NN2CCCO"
      },
      {
        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 { 879, 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 "414.14159367"
      }
    },
    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
    }
  }
}