PC-Compounds ::= {
  {
    id {
      id cid 1244933
    },
    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
      },
      element {
        cl,
        o,
        o,
        o,
        o,
        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,
        h,
        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,
        5,
        6,
        6,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        18,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        23,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29
      },
      aid2 {
        30,
        8,
        12,
        17,
        21,
        18,
        23,
        24,
        16,
        17,
        19,
        9,
        13,
        14,
        10,
        31,
        32,
        11,
        15,
        12,
        16,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        17,
        19,
        18,
        20,
        22,
        41,
        24,
        42,
        43,
        23,
        44,
        45,
        25,
        26,
        27,
        28,
        46,
        29,
        47,
        30,
        48,
        30,
        49
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        triple,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        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,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49
        },
        conformers {
          {
            x {
              { 2, 10, 0 },
              { 115942, 10, -4 },
              { 71962, 10, -4 },
              { 81192, 10, -4 },
              { 54641, 10, -4 },
              { 80622, 10, -4 },
              { 89282, 10, -4 },
              { 115942, 10, -4 },
              { 106882, 10, -4 },
              { 97942, 10, -4 },
              { 97942, 10, -4 },
              { 106882, 10, -4 },
              { 125942, 10, -4 },
              { 120909, 10, -4 },
              { 89282, 10, -4 },
              { 89282, 10, -4 },
              { 80622, 10, -4 },
              { 89282, 10, -4 },
              { 89282, 10, -4 },
              { 97372, 10, -4 },
              { 63301, 10, -4 },
              { 94282, 10, -4 },
              { 84282, 10, -4 },
              { 54641, 10, -4 },
              { 45981, 10, -4 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 110818, 10, -4 },
              { 102836, 10, -4 },
              { 102836, 10, -4 },
              { 110818, 10, -4 },
              { 125966, 10, -4 },
              { 132142, 10, -4 },
              { 125918, 10, -4 },
              { 12629, 10, -3 },
              { 123988, 10, -4 },
              { 115528, 10, -4 },
              { 103269, 10, -4 },
              { 59316, 10, -4 },
              { 67287, 10, -4 },
              { 97926, 10, -4 },
              { 80638, 10, -4 },
              { 5135, 10, -3 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 23291, 10, -4 }
            },
            y {
              { -7306, 10, -4 },
              { -2514, 10, -4 },
              { 12694, 10, -4 },
              { -23184, 10, -4 },
              { 22694, 10, -4 },
              { -2306, 10, -4 },
              { 32694, 10, -4 },
              { 7902, 10, -4 },
              { 13041, 10, -4 },
              { 7694, 10, -4 },
              { -2306, 10, -4 },
              { -7652, 10, -4 },
              { 7941, 10, -4 },
              { 16582, 10, -4 },
              { 12694, 10, -4 },
              { -7306, 10, -4 },
              { 7694, 10, -4 },
              { -17306, 10, -4 },
              { 22694, 10, -4 },
              { -23184, 10, -4 },
              { 7694, 10, -4 },
              { -32694, 10, -4 },
              { -32694, 10, -4 },
              { 12694, 10, -4 },
              { 7694, 10, -4 },
              { -2306, 10, -4 },
              { 12694, 10, -4 },
              { -7306, 10, -4 },
              { 7694, 10, -4 },
              { -2306, 10, -4 },
              { 17831, 10, -4 },
              { 17739, 10, -4 },
              { -1235, 10, -3 },
              { -12443, 10, -4 },
              { 1741, 10, -4 },
              { 7965, 10, -4 },
              { 14141, 10, -4 },
              { 13502, 10, -4 },
              { 21963, 10, -4 },
              { 19661, 10, -4 },
              { -21268, 10, -4 },
              { 2945, 10, -4 },
              { 2945, 10, -4 },
              { -3771, 10, -3 },
              { -3771, 10, -3 },
              { -5406, 10, -4 },
              { 18894, 10, -4 },
              { -13506, 10, -4 },
              { 10794, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                4,
                4,
                6,
                6,
                10,
                10,
                11,
                15,
                18,
                20,
                22,
                25,
                25,
                26,
                27,
                28,
                29
              },
              aid2 {
                18,
                23,
                16,
                17,
                11,
                15,
                16,
                17,
                20,
                22,
                23,
                26,
                27,
                28,
                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 { 669, 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 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 5
      },
      {
        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 '00000371E07B38000400000000000000000000000001200000003C48
80000000000000B1F000001E02000000000C4EA19E22328492081440B807AC72C406A288202725
20089821E64ED80EA6F2C5B7BF8F3928E6C011D8E98FDAF9FF9E84000000000000000800000000
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 "6-[2-(4-chlorophenyl)-2-oxo-ethoxy]-8-(2-furyl)-3,3-dimeth
yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile"
      },
      {
        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 "6-[2-(4-chlorophenyl)-2-oxoethoxy]-8-(2-furanyl)-3,3-dimet
hyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile"
      },
      {
        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 "6-[2-(4-chlorophenyl)-2-oxoethoxy]-8-(furan-2-yl)-3,3-dime
thyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile"
      },
      {
        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 "6-[2-(4-chlorophenyl)-2-oxoethoxy]-8-(furan-2-yl)-3,3-dime
thyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile"
      },
      {
        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 "6-[2-(4-chlorophenyl)-2-oxidanylidene-ethoxy]-8-(furan-2-y
l)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile"
      },
      {
        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 "6-[2-(4-chlorophenyl)-2-keto-ethoxy]-8-(2-furyl)-3,3-dimet
hyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C23H19ClN2O4/c1-23(2)10-16-17(11-25)22(29-13-19(2
7)14-5-7-15(24)8-6-14)26-21(18(16)12-30-23)20-4-3-9-28-20/h3-9H,10,12-13H2,1-2
H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "KNDWOFFJXLKMAU-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 { 4, 10, 0 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "422.1033348"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C23H19ClN2O4"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "422.9"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1(CC2=C(CO1)C(=NC(=C2C#N)OCC(=O)C3=CC=C(C=C3)Cl)C4=CC=CO
4)C"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1(CC2=C(CO1)C(=NC(=C2C#N)OCC(=O)C3=CC=C(C=C3)Cl)C4=CC=CO
4)C"
      },
      {
        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 { 854, 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 "422.1033348"
      }
    },
    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
    }
  }
}