PC-Compounds ::= {
  {
    id {
      id cid 69373712
    },
    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,
        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,
        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,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        15,
        16,
        18,
        18,
        18,
        19,
        20,
        21,
        21,
        21,
        22,
        22,
        23,
        23,
        23,
        24,
        24,
        25,
        26,
        26,
        27,
        27,
        28,
        28
      },
      aid2 {
        25,
        29,
        15,
        24,
        14,
        22,
        45,
        20,
        11,
        13,
        14,
        17,
        18,
        21,
        11,
        17,
        17,
        19,
        12,
        16,
        19,
        20,
        30,
        31,
        15,
        16,
        32,
        22,
        33,
        34,
        35,
        23,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        25,
        26,
        27,
        28,
        44,
        29,
        46,
        29,
        47
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        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 {
              { 45981, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 107282, 10, -4 },
              { 2866, 10, -3 },
              { 45981, 10, -4 },
              { 81282, 10, -4 },
              { 6358, 10, -3 },
              { 72641, 10, -4 },
              { 54641, 10, -4 },
              { 54641, 10, -4 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 45981, 10, -4 },
              { 72641, 10, -4 },
              { 89962, 10, -4 },
              { 6358, 10, -3 },
              { 3732, 10, -3 },
              { 81244, 10, -4 },
              { 98602, 10, -4 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 3732, 10, -3 },
              { 2, 10, 0 },
              { 3732, 10, -3 },
              { 2, 10, 0 },
              { 2866, 10, -3 },
              { 48101, 10, -4 },
              { 52087, 10, -4 },
              { 45981, 10, -4 },
              { 93965, 10, -4 },
              { 85994, 10, -4 },
              { 63509, 10, -4 },
              { 75044, 10, -4 },
              { 8122, 10, -3 },
              { 87443, 10, -4 },
              { 94599, 10, -4 },
              { 102569, 10, -4 },
              { 3112, 10, -3 },
              { 3732, 10, -3 },
              { 4352, 10, -3 },
              { 14631, 10, -4 },
              { 112639, 10, -4 },
              { 4269, 10, -3 },
              { 14631, 10, -4 }
            },
            y {
              { 125, 10, -2 },
              { 425, 10, -2 },
              { 25, 10, -2 },
              { -175, 10, -2 },
              { -12842, 10, -4 },
              { -275, 10, -2 },
              { -175, 10, -2 },
              { -17742, 10, -4 },
              { -17847, 10, -4 },
              { -2292, 10, -4 },
              { -125, 10, -2 },
              { -25, 10, -2 },
              { -275, 10, -2 },
              { -125, 10, -2 },
              { -25, 10, -2 },
              { 25, 10, -2 },
              { -12708, 10, -4 },
              { -12775, 10, -4 },
              { 2847, 10, -4 },
              { -325, 10, -2 },
              { -27741, 10, -4 },
              { -17808, 10, -4 },
              { -425, 10, -2 },
              { 125, 10, -2 },
              { 175, 10, -2 },
              { 175, 10, -2 },
              { 275, 10, -2 },
              { 275, 10, -2 },
              { 325, 10, -2 },
              { -33326, 10, -4 },
              { -26423, 10, -4 },
              { 87, 10, -2 },
              { -8041, 10, -4 },
              { -801, 10, -3 },
              { 9046, 10, -4 },
              { -27718, 10, -4 },
              { -33941, 10, -4 },
              { -27765, 10, -4 },
              { -22542, 10, -4 },
              { -22573, 10, -4 },
              { -425, 10, -2 },
              { -487, 10, -2 },
              { -425, 10, -2 },
              { 144, 10, -2 },
              { -15962, 10, -4 },
              { 306, 10, -2 },
              { 306, 10, -2 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                7,
                7,
                9,
                9,
                10,
                10,
                11,
                12,
                12,
                14,
                15,
                24,
                24,
                25,
                26,
                27,
                28
              },
              aid2 {
                11,
                14,
                11,
                17,
                17,
                19,
                12,
                16,
                19,
                15,
                16,
                25,
                26,
                27,
                28,
                29,
                29
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2012.11.26"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value fval { 65, 10, 1 }
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Acceptor",
          datatype uint,
          implementation "E_NHACCEPTORS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 9
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 1
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 7
      },
      {
        urn {
          label "Fingerprint",
          name "SubStructure Keys",
          datatype fingerprint,
          parameters "extended 2",
          implementation "E_SCREEN",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value binary '00000371E07BB9800000000000000000000000000000000000003C40
8000000000000081C000001F00000800000C04E19A0E3FB697081600A802B37774028288293120
A009D820EE4CD88E3EA2C4797E873C28ACC713D8A9A78040000000000000000000000000000000
000000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "8-acetonyl-6-(2,4-difluorophenoxy)-2-[2-hydroxyethyl(methy
l)amino]pyrido[2,3-d]pyrimidin-7-one"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "6-(2,4-difluorophenoxy)-2-[2-hydroxyethyl(methyl)amino]-8-
(2-oxopropyl)-7-pyrido[2,3-d]pyrimidinone"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "6-(2,4-difluorophenoxy)-2-[2-hydroxyethyl(methyl)amino]-8-
(2-oxopropyl)pyrido[2,3-d]pyrimidin-7-one"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "6-(2,4-difluorophenoxy)-2-[2-hydroxyethyl(methyl)amino]-8-
(2-oxopropyl)pyrido[2,3-d]pyrimidin-7-one"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "6-[2,4-bis(fluoranyl)phenoxy]-2-[2-hydroxyethyl(methyl)ami
no]-8-(2-oxidanylidenepropyl)pyrido[2,3-d]pyrimidin-7-one"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "8-acetonyl-6-(2,4-difluorophenoxy)-2-[2-hydroxyethyl(methy
l)amino]pyrido[2,3-d]pyrimidin-7-one"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C19H18F2N4O4/c1-11(27)10-25-17-12(9-22-19(23-17)2
4(2)5-6-26)7-16(18(25)28)29-15-4-3-13(20)8-14(15)21/h3-4,7-9,26H,5-6,10H2,1-2H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "SHEVLYKIJYELNM-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2019.06.18"
        },
        value fval { 16, 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 "404.12961139"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C19H18F2N4O4"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "404.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CC(=O)CN1C2=NC(=NC=C2C=C(C1=O)OC3=C(C=C(C=C3)F)F)N(C)CCO"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CC(=O)CN1C2=NC(=NC=C2C=C(C1=O)OC3=C(C=C(C=C3)F)F)N(C)CCO"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value fval { 959, 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 "404.12961139"
      }
    },
    count {
      heavy-atom 29,
      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
    }
  }
}