PC-Compounds ::= {
  {
    id {
      id cid 11316919
    },
    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 {
        cl,
        cl,
        f,
        f,
        o,
        o,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        14,
        15,
        15,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        30
      },
      aid2 {
        23,
        29,
        17,
        17,
        12,
        15,
        16,
        10,
        11,
        16,
        9,
        14,
        19,
        13,
        15,
        31,
        32,
        17,
        33,
        34,
        13,
        14,
        16,
        18,
        35,
        36,
        20,
        21,
        22,
        23,
        24,
        37,
        38,
        39,
        25,
        40,
        26,
        41,
        27,
        28,
        42,
        29,
        43,
        29,
        44,
        30,
        45,
        30,
        46,
        47
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        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 {
              { 88894, 10, -4 },
              { 85168, 10, -4 },
              { 2, 10, 0 },
              { 28454, 10, -4 },
              { 55635, 10, -4 },
              { 58021, 10, -4 },
              { 45987, 10, -4 },
              { 78808, 10, -4 },
              { 73012, 10, -4 },
              { 41603, 10, -4 },
              { 39791, 10, -4 },
              { 63485, 10, -4 },
              { 63534, 10, -4 },
              { 72932, 10, -4 },
              { 45897, 10, -4 },
              { 55747, 10, -4 },
              { 29896, 10, -4 },
              { 75991, 10, -4 },
              { 88808, 10, -4 },
              { 31337, 10, -4 },
              { 69275, 10, -4 },
              { 85765, 10, -4 },
              { 93851, 10, -4 },
              { 93764, 10, -4 },
              { 72334, 10, -4 },
              { 88824, 10, -4 },
              { 10385, 10, -3 },
              { 103764, 10, -4 },
              { 82109, 10, -4 },
              { 108807, 10, -4 },
              { 36737, 10, -4 },
              { 36775, 10, -4 },
              { 37846, 10, -4 },
              { 45251, 10, -4 },
              { 45866, 10, -4 },
              { 39846, 10, -4 },
              { 37472, 10, -4 },
              { 3223, 10, -3 },
              { 25201, 10, -4 },
              { 63215, 10, -4 },
              { 89929, 10, -4 },
              { 90638, 10, -4 },
              { 68171, 10, -4 },
              { 94885, 10, -4 },
              { 106977, 10, -4 },
              { 106837, 10, -4 },
              { 115007, 10, -4 }
            },
            y {
              { -27582, 10, -4 },
              { 35789, 10, -4 },
              { -24452, 10, -4 },
              { -35789, 10, -4 },
              { 808, 10, -4 },
              { -314, 10, -2 },
              { -19485, 10, -4 },
              { -10312, 10, -4 },
              { -18388, 10, -4 },
              { -10497, 10, -4 },
              { -27334, 10, -4 },
              { -5388, 10, -4 },
              { -15388, 10, -4 },
              { -2293, 10, -4 },
              { -1466, 10, -4 },
              { -21662, 10, -4 },
              { -25893, 10, -4 },
              { 7227, 10, -4 },
              { -10262, 10, -4 },
              { -15998, 10, -4 },
              { 14637, 10, -4 },
              { 9338, 10, -4 },
              { -18897, 10, -4 },
              { -1577, 10, -4 },
              { 24157, 10, -4 },
              { 18859, 10, -4 },
              { -18847, 10, -4 },
              { -1527, 10, -4 },
              { 26268, 10, -4 },
              { -10162, 10, -4 },
              { -6656, 10, -4 },
              { -14387, 10, -4 },
              { -33221, 10, -4 },
              { -30272, 10, -4 },
              { 4734, 10, -4 },
              { -116, 10, -4 },
              { -16891, 10, -4 },
              { -9862, 10, -4 },
              { -15104, 10, -4 },
              { 13328, 10, -4 },
              { 4744, 10, -4 },
              { 3777, 10, -4 },
              { 28751, 10, -4 },
              { 20168, 10, -4 },
              { -24201, 10, -4 },
              { 3858, 10, -4 },
              { -10131, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                8,
                8,
                9,
                12,
                12,
                18,
                18,
                19,
                19,
                21,
                22,
                23,
                24,
                25,
                26,
                27,
                28
              },
              aid2 {
                9,
                14,
                13,
                13,
                14,
                21,
                22,
                23,
                24,
                25,
                26,
                27,
                28,
                29,
                29,
                30,
                30
              }
            }
          }
        }
      }
    },
    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 { 621, 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 5
      },
      {
        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 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 '00000371E07B31800600000000000000000000000001600000003060
00000580000000B1D000001F02080000000C0EE19E3632C693080400AA0325725404920C202767
00189821AD66D80E60F6C5D7D3D7AD68E6EE01D8C9079CC8A08E04000000000000100800000000
000020000000000000'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 "2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-(2,2-difluoropropy
l)-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-8-one"
      },
      {
        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 "2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-(2,2-difluoropropy
l)-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-8-one"
      },
      {
        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 "2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-(2,2-difluoropropy
l)-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-8-one"
      },
      {
        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 "2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-(2,2-difluoropropy
l)-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-8-one"
      },
      {
        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 "7-[2,2-bis(fluoranyl)propyl]-2-(2-chlorophenyl)-3-(4-chlor
ophenyl)-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-8-one"
      },
      {
        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 "2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-(2,2-difluoropropy
l)-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-8-one"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C21H17Cl2F2N3O2/c1-21(24,25)12-27-10-11-30-19-17(
20(27)29)26-28(16-5-3-2-4-15(16)23)18(19)13-6-8-14(22)9-7-13/h2-9H,10-12H2,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "FJMQJSUOOGOWBD-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 { 54, 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 "451.0665885"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C21H17Cl2F2N3O2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "452.3"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC(CN1CCOC2=C(N(N=C2C1=O)C3=CC=CC=C3Cl)C4=CC=C(C=C4)Cl)(F)F"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC(CN1CCOC2=C(N(N=C2C1=O)C3=CC=CC=C3Cl)C4=CC=C(C=C4)Cl)(F)F"
      },
      {
        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 { 474, 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 "451.0665885"
      }
    },
    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
    }
  }
}