PC-Compounds ::= {
  {
    id {
      id cid 3702591
    },
    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
      },
      element {
        cl,
        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,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        6,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        14,
        16,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22
      },
      aid2 {
        23,
        11,
        12,
        13,
        13,
        17,
        5,
        15,
        18,
        16,
        15,
        17,
        8,
        9,
        24,
        25,
        10,
        26,
        27,
        11,
        28,
        29,
        12,
        30,
        31,
        32,
        33,
        34,
        35,
        14,
        15,
        16,
        36,
        37,
        19,
        20,
        21,
        38,
        22,
        39,
        23,
        40,
        23,
        41
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 61784, 10, -4 },
              { 31235, 10, -4 },
              { 22575, 10, -4 },
              { 49357, 10, -4 },
              { 55193, 10, -4 },
              { 31235, 10, -4 },
              { 36235, 10, -4 },
              { 26235, 10, -4 },
              { 4247, 10, -3 },
              { 2, 10, 0 },
              { 40245, 10, -4 },
              { 22225, 10, -4 },
              { 31235, 10, -4 },
              { 39895, 10, -4 },
              { 39895, 10, -4 },
              { 49357, 10, -4 },
              { 22575, 10, -4 },
              { 52464, 10, -4 },
              { 62249, 10, -4 },
              { 45786, 10, -4 },
              { 65356, 10, -4 },
              { 48892, 10, -4 },
              { 58677, 10, -4 },
              { 41821, 10, -4 },
              { 34855, 10, -4 },
              { 27614, 10, -4 },
              { 20649, 10, -4 },
              { 48056, 10, -4 },
              { 46335, 10, -4 },
              { 16134, 10, -4 },
              { 14414, 10, -4 },
              { 41624, 10, -4 },
              { 46445, 10, -4 },
              { 16025, 10, -4 },
              { 20846, 10, -4 },
              { 51284, 10, -4 },
              { 17205, 10, -4 },
              { 6639, 10, -3 },
              { 39719, 10, -4 },
              { 71422, 10, -4 },
              { 44752, 10, -4 }
            },
            y {
              { -43987, 10, -4 },
              { 22081, 10, -4 },
              { 7081, 10, -4 },
              { -5966, 10, -4 },
              { 2081, 10, -4 },
              { -7919, 10, -4 },
              { 43987, 10, -4 },
              { 43987, 10, -4 },
              { 36169, 10, -4 },
              { 36169, 10, -4 },
              { 2642, 10, -3 },
              { 2642, 10, -3 },
              { 12081, 10, -4 },
              { 7081, 10, -4 },
              { -2919, 10, -4 },
              { 10128, 10, -4 },
              { -2919, 10, -4 },
              { -15472, 10, -4 },
              { -17534, 10, -4 },
              { -22915, 10, -4 },
              { -27039, 10, -4 },
              { -3242, 10, -3 },
              { -34482, 10, -4 },
              { 46677, 10, -4 },
              { 50032, 10, -4 },
              { 50032, 10, -4 },
              { 46677, 10, -4 },
              { 33479, 10, -4 },
              { 41016, 10, -4 },
              { 41016, 10, -4 },
              { 33479, 10, -4 },
              { 20375, 10, -4 },
              { 2642, 10, -3 },
              { 2642, 10, -3 },
              { 20375, 10, -4 },
              { 16021, 10, -4 },
              { -6019, 10, -4 },
              { -12919, 10, -4 },
              { -21636, 10, -4 },
              { -28318, 10, -4 },
              { -37035, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                3,
                3,
                4,
                4,
                5,
                6,
                6,
                13,
                14,
                14,
                18,
                18,
                19,
                20,
                21,
                22
              },
              aid2 {
                13,
                17,
                5,
                15,
                16,
                15,
                17,
                14,
                15,
                16,
                19,
                20,
                21,
                22,
                23,
                23
              }
            }
          }
        }
      }
    },
    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 { 379, 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 4
      },
      {
        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 0
      },
      {
        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 2
      },
      {
        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 '00000371E07B80000400000000000000000000000001600000003C40
0000058000005801FC00001C02080000000C0AC11B243DF0DF081000A2023667640092842B3187
A01DD8202866988828E2C1DBD184A408688802C8C8271000000000004000000000000000800000
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 "4-(azepan-1-yl)-1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidine"
      },
      {
        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 "4-(1-azepanyl)-1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidine"
      },
      {
        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 "4-(azepan-1-yl)-1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidine"
      },
      {
        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 "4-(azepan-1-yl)-1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidine"
      },
      {
        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 "4-(azepan-1-yl)-1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidine"
      },
      {
        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 "4-(azepan-1-yl)-1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidine"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C17H18ClN5/c18-13-5-7-14(8-6-13)23-17-15(11-21-23
)16(19-12-20-17)22-9-3-1-2-4-10-22/h5-8,11-12H,1-4,9-10H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "XJIJEUCZMMGFGF-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 { 41, 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 "327.1250733"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C17H18ClN5"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "327.8"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1CCCN(CC1)C2=NC=NC3=C2C=NN3C4=CC=C(C=C4)Cl"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1CCCN(CC1)C2=NC=NC3=C2C=NN3C4=CC=C(C=C4)Cl"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 468, 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 "327.1250733"
      }
    },
    count {
      heavy-atom 23,
      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
    }
  }
}