PC-Compounds ::= {
  {
    id {
      id cid 53472153
    },
    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
      },
      element {
        cl,
        o,
        o,
        n,
        n,
        n,
        n,
        n,
        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,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        15,
        15,
        16,
        17,
        17,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        24,
        24,
        25
      },
      aid2 {
        23,
        12,
        13,
        17,
        20,
        5,
        9,
        14,
        16,
        14,
        19,
        18,
        19,
        18,
        38,
        39,
        10,
        11,
        26,
        12,
        27,
        28,
        13,
        29,
        30,
        31,
        32,
        33,
        34,
        15,
        16,
        18,
        17,
        35,
        36,
        37,
        21,
        22,
        23,
        40,
        24,
        41,
        25,
        25,
        42,
        43
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        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
        },
        conformers {
          {
            x {
              { 85458, 10, -4 },
              { 56103, 10, -4 },
              { 59674, 10, -4 },
              { 46783, 10, -4 },
              { 52619, 10, -4 },
              { 2866, 10, -3 },
              { 2, 10, 0 },
              { 2866, 10, -3 },
              { 49889, 10, -4 },
              { 59674, 10, -4 },
              { 43211, 10, -4 },
              { 62781, 10, -4 },
              { 46318, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 46783, 10, -4 },
              { 49889, 10, -4 },
              { 2866, 10, -3 },
              { 2, 10, 0 },
              { 62781, 10, -4 },
              { 72566, 10, -4 },
              { 56103, 10, -4 },
              { 75673, 10, -4 },
              { 59209, 10, -4 },
              { 68994, 10, -4 },
              { 5403, 10, -3 },
              { 65812, 10, -4 },
              { 5988, 10, -3 },
              { 39385, 10, -4 },
              { 37742, 10, -4 },
              { 66607, 10, -4 },
              { 6825, 10, -3 },
              { 40179, 10, -4 },
              { 46112, 10, -4 },
              { 49684, 10, -4 },
              { 43751, 10, -4 },
              { 14631, 10, -4 },
              { 23291, 10, -4 },
              { 3403, 10, -3 },
              { 76707, 10, -4 },
              { 50036, 10, -4 },
              { 55069, 10, -4 },
              { 7092, 10, -3 }
            },
            y {
              { 36966, 10, -4 },
              { -42347, 10, -4 },
              { 13831, 10, -4 },
              { -13831, 10, -4 },
              { -5784, 10, -4 },
              { -15784, 10, -4 },
              { -784, 10, -4 },
              { 14216, 10, -4 },
              { -23336, 10, -4 },
              { -25398, 10, -4 },
              { -30779, 10, -4 },
              { -34904, 10, -4 },
              { -40284, 10, -4 },
              { -10784, 10, -4 },
              { -784, 10, -4 },
              { 2264, 10, -4 },
              { 11769, 10, -4 },
              { 4216, 10, -4 },
              { -10784, 10, -4 },
              { 23336, 10, -4 },
              { 25398, 10, -4 },
              { 30779, 10, -4 },
              { 34904, 10, -4 },
              { 40284, 10, -4 },
              { 42347, 10, -4 },
              { -18722, 10, -4 },
              { -24525, 10, -4 },
              { -19202, 10, -4 },
              { -259, 10, -2 },
              { -33699, 10, -4 },
              { -39783, 10, -4 },
              { -31983, 10, -4 },
              { -41158, 10, -4 },
              { -46481, 10, -4 },
              { 17965, 10, -4 },
              { 12642, 10, -4 },
              { -13884, 10, -4 },
              { 17316, 10, -4 },
              { 17316, 10, -4 },
              { 20784, 10, -4 },
              { 29501, 10, -4 },
              { 44899, 10, -4 },
              { 4824, 10, -3 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                4,
                4,
                5,
                6,
                6,
                7,
                7,
                14,
                15,
                15,
                20,
                20,
                21,
                22,
                23,
                24
              },
              aid2 {
                5,
                14,
                16,
                14,
                19,
                18,
                19,
                15,
                16,
                18,
                21,
                22,
                23,
                24,
                25,
                25
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.10.14"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 439, 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 "2021.10.14"
        },
        value ival 6
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value ival 1
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value ival 4
      },
      {
        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 "2021.10.14"
        },
        value binary '00000371E07BB0000400000000000000000000000001600000003C48
8000000000005801FC00001E02180000000C2EE19F2635B6DE481400A20326636404928C2B31A5
A01DD8203E4E988E2E22C5FBDA87BC28EEC813C8E827A040000800000001000000000000000200
000000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "3-[(3-chlorophenoxy)methyl]-1-tetrahydropyran-4-yl-pyrazol
o[3,4-d]pyrimidin-4-amine"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "3-[(3-chlorophenoxy)methyl]-1-(4-oxanyl)-4-pyrazolo[3,4-d]
pyrimidinamine"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "3-[(3-chlorophenoxy)methyl]-1-(oxan-4-yl)pyrazolo[3,4-d]py
rimidin-4-amine"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "3-[(3-chlorophenoxy)methyl]-1-(oxan-4-yl)pyrazolo[3,4-d]py
rimidin-4-amine"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "3-[(3-chloranylphenoxy)methyl]-1-(oxan-4-yl)pyrazolo[3,4-d
]pyrimidin-4-amine"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "[3-[(3-chlorophenoxy)methyl]-1-tetrahydropyran-4-yl-pyrazo
lo[3,4-d]pyrimidin-4-yl]amine"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C17H18ClN5O2/c18-11-2-1-3-13(8-11)25-9-14-15-16(1
9)20-10-21-17(15)23(22-14)12-4-6-24-7-5-12/h1-3,8,10,12H,4-7,9H2,(H2,19,20,21)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "AUMDBEHGJRZSOO-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { 23, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "359.1149025"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C17H18ClN5O2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "359.8"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1COCCC1N2C3=NC=NC(=C3C(=N2)COC4=CC(=CC=C4)Cl)N"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1COCCC1N2C3=NC=NC(=C3C(=N2)COC4=CC(=CC=C4)Cl)N"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 881, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "359.1149025"
      }
    },
    count {
      heavy-atom 25,
      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
    }
  }
}