PC-Compounds ::= {
  {
    id {
      id cid 70675828
    },
    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,
        69,
        70,
        71,
        72
      },
      element {
        s,
        f,
        f,
        f,
        f,
        o,
        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,
        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,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        5,
        6,
        6,
        7,
        7,
        8,
        9,
        9,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        22,
        22,
        23,
        23,
        23,
        24,
        24,
        25,
        25,
        25,
        28,
        29,
        29,
        30,
        31,
        32,
        32,
        34,
        35,
        35,
        36,
        37,
        37,
        38,
        38,
        39,
        40,
        40,
        40,
        41
      },
      aid2 {
        26,
        29,
        30,
        41,
        41,
        41,
        19,
        61,
        27,
        62,
        27,
        42,
        72,
        42,
        26,
        31,
        28,
        33,
        33,
        34,
        33,
        36,
        66,
        16,
        17,
        19,
        43,
        20,
        44,
        45,
        21,
        46,
        47,
        20,
        21,
        27,
        48,
        25,
        26,
        49,
        50,
        51,
        52,
        23,
        24,
        28,
        53,
        24,
        54,
        55,
        56,
        57,
        58,
        59,
        60,
        30,
        31,
        32,
        34,
        63,
        35,
        37,
        64,
        36,
        65,
        39,
        38,
        67,
        39,
        40,
        68,
        69,
        70,
        71,
        42
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 19,
        above 6,
        top 15,
        bottom 25,
        below 26,
        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,
          69,
          70,
          71,
          72
        },
        conformers {
          {
            x {
              { 86153, 10, -4 },
              { 15826, 10, -4 },
              { 52354, 10, -4 },
              { 48694, 10, -4 },
              { 62354, 10, -4 },
              { 109138, 10, -4 },
              { 126217, 10, -4 },
              { 110394, 10, -4 },
              { 74675, 10, -4 },
              { 66015, 10, -4 },
              { 100935, 10, -4 },
              { 33147, 10, -4 },
              { 41807, 10, -4 },
              { 50467, 10, -4 },
              { 10407, 10, -3 },
              { 98192, 10, -4 },
              { 114015, 10, -4 },
              { 112204, 10, -4 },
              { 100002, 10, -4 },
              { 102259, 10, -4 },
              { 118082, 10, -4 },
              { 15826, 10, -4 },
              { 5826, 10, -4 },
              { 10826, 10, -4 },
              { 90867, 10, -4 },
              { 95935, 10, -4 },
              { 116272, 10, -4 },
              { 24486, 10, -4 },
              { 85108, 10, -4 },
              { 24486, 10, -4 },
              { 94244, 10, -4 },
              { 76448, 10, -4 },
              { 41807, 10, -4 },
              { 33147, 10, -4 },
              { 67788, 10, -4 },
              { 59127, 10, -4 },
              { 76448, 10, -4 },
              { 67788, 10, -4 },
              { 59127, 10, -4 },
              { 67788, 10, -4 },
              { 57354, 10, -4 },
              { 66015, 10, -4 },
              { 97904, 10, -4 },
              { 93885, 10, -4 },
              { 93052, 10, -4 },
              { 120031, 10, -4 },
              { 113582, 10, -4 },
              { 11837, 10, -3 },
              { 96243, 10, -4 },
              { 102692, 10, -4 },
              { 122389, 10, -4 },
              { 123222, 10, -4 },
              { 14221, 10, -4 },
              { 4749, 10, -4 },
              { 0, 10, 0 },
              { 6077, 10, -4 },
              { 15576, 10, -4 },
              { 88345, 10, -4 },
              { 85203, 10, -4 },
              { 93389, 10, -4 },
              { 109786, 10, -4 },
              { 128739, 10, -4 },
              { 95533, 10, -4 },
              { 33147, 10, -4 },
              { 67788, 10, -4 },
              { 50467, 10, -4 },
              { 81817, 10, -4 },
              { 53758, 10, -4 },
              { 73988, 10, -4 },
              { 67788, 10, -4 },
              { 61588, 10, -4 },
              { 80044, 10, -4 }
            },
            y {
              { 55847, 10, -4 },
              { 85792, 10, -4 },
              { 139312, 10, -4 },
              { 125652, 10, -4 },
              { 121992, 10, -4 },
              { 48699, 10, -4 },
              { 7045, 10, -4 },
              { 0, 10, 0 },
              { 130652, 10, -4 },
              { 145652, 10, -4 },
              { 62428, 10, -4 },
              { 65792, 10, -4 },
              { 80792, 10, -4 },
              { 65792, 10, -4 },
              { 35496, 10, -4 },
              { 27406, 10, -4 },
              { 34451, 10, -4 },
              { 17226, 10, -4 },
              { 44632, 10, -4 },
              { 18271, 10, -4 },
              { 25316, 10, -4 },
              { 65792, 10, -4 },
              { 65792, 10, -4 },
              { 57132, 10, -4 },
              { 40565, 10, -4 },
              { 53767, 10, -4 },
              { 809, 10, -3 },
              { 70792, 10, -4 },
              { 65792, 10, -4 },
              { 80792, 10, -4 },
              { 69859, 10, -4 },
              { 70792, 10, -4 },
              { 70792, 10, -4 },
              { 85792, 10, -4 },
              { 65792, 10, -4 },
              { 70792, 10, -4 },
              { 80792, 10, -4 },
              { 85792, 10, -4 },
              { 80792, 10, -4 },
              { 95792, 10, -4 },
              { 130652, 10, -4 },
              { 135652, 10, -4 },
              { 36145, 10, -4 },
              { 31866, 10, -4 },
              { 23939, 10, -4 },
              { 35951, 10, -4 },
              { 40636, 10, -4 },
              { 16578, 10, -4 },
              { 16771, 10, -4 },
              { 12086, 10, -4 },
              { 20856, 10, -4 },
              { 28783, 10, -4 },
              { 7178, 10, -3 },
              { 71898, 10, -4 },
              { 63671, 10, -4 },
              { 53146, 10, -4 },
              { 53146, 10, -4 },
              { 46229, 10, -4 },
              { 38043, 10, -4 },
              { 34901, 10, -4 },
              { 54865, 10, -4 },
              { 1381, 10, -4 },
              { 75924, 10, -4 },
              { 91992, 10, -4 },
              { 59592, 10, -4 },
              { 59592, 10, -4 },
              { 83892, 10, -4 },
              { 83892, 10, -4 },
              { 95792, 10, -4 },
              { 101992, 10, -4 },
              { 95792, 10, -4 },
              { 133752, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                11,
                11,
                12,
                12,
                13,
                13,
                19,
                28,
                29,
                30,
                32,
                32,
                35,
                36,
                37,
                38
              },
              aid2 {
                26,
                29,
                26,
                31,
                28,
                33,
                33,
                34,
                6,
                30,
                31,
                34,
                35,
                37,
                36,
                39,
                38,
                39
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2019.01.04"
        },
        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 { 836, 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 14
      },
      {
        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 4
      },
      {
        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 '00000371E07BB9C04000000000000000000018000001600000003C60
8000000000000001F000001F04100800000D4CC1DE1C3FD996C81208AC0334F76C0482F0A9710A
B841D82D3864988A28B2E0D9D18464086C9002F8C82798C8F08E80000240000000008000048000
000000000000000000'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 "4-[1-[5-[3-[(4-cyclopropyl-5-fluoro-pyrimidin-2-yl)amino]-
5-methyl-phenyl]thiazol-2-yl]-1-hydroxy-ethyl]cyclohexanecarboxylic
 acid;2,2,2-trifluoroacetic acid"
      },
      {
        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 "4-[1-[5-[3-[(4-cyclopropyl-5-fluoro-2-pyrimidinyl)amino]-5
-methylphenyl]-2-thiazolyl]-1-hydroxyethyl]-1-cyclohexanecarboxylic
 acid;2,2,2-trifluoroacetic acid"
      },
      {
        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 "4-[1-[5-[3-[(4-cyclopropyl-5-fluoropyrimidin-2-yl)amino]-5
-methylphenyl]-1,3-thiazol-2-yl]-1-hydroxyethyl]cyclohexane-1-carboxylic
 acid;2,2,2-trifluoroacetic acid"
      },
      {
        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 "4-[1-[5-[3-[(4-cyclopropyl-5-fluoropyrimidin-2-yl)amino]-5
-methylphenyl]-1,3-thiazol-2-yl]-1-hydroxyethyl]cyclohexane-1-carboxylic
 acid;2,2,2-trifluoroacetic acid"
      },
      {
        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 "4-[1-[5-[3-[(4-cyclopropyl-5-fluoranyl-pyrimidin-2-yl)amin
o]-5-methyl-phenyl]-1,3-thiazol-2-yl]-1-oxidanyl-ethyl]cyclohexane-1-carboxyli
c acid;2,2,2-tris(fluoranyl)ethanoic acid"
      },
      {
        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 "4-[1-[5-[3-[(4-cyclopropyl-5-fluoro-pyrimidin-2-yl)amino]-
5-methyl-phenyl]thiazol-2-yl]-1-hydroxy-ethyl]cyclohexanecarboxylic
 acid;2,2,2-trifluoroacetic acid"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C26H29FN4O3S.C2HF3O2/c1-14-9-17(11-19(10-14)30-25
-29-12-20(27)22(31-25)15-3-4-15)21-13-28-24(35-21)26(2,34)18-7-5-16(6-8-18)23(
32)33;3-2(4,5)1(6)7/h9-13,15-16,18,34H,3-8H2,1-2H3,(H,32,33)(H,29,30,31);(H,6,
7)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "CSKHWNZFZPDLML-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "610.18730389"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C28H30F4N4O5S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "610.6"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=CC(=CC(=C1)NC2=NC=C(C(=N2)C3CC3)F)C4=CN=C(S4)C(C)(C5CC
C(CC5)C(=O)O)O.C(=O)(C(F)(F)F)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=CC(=CC(=C1)NC2=NC=C(C(=N2)C3CC3)F)C4=CN=C(S4)C(C)(C5CC
C(CC5)C(=O)O)O.C(=O)(C(F)(F)F)O"
      },
      {
        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 { 174, 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 "610.18730389"
      }
    },
    count {
      heavy-atom 42,
      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 2,
      tautomers -1
    }
  }
}