PC-Compounds ::= {
  {
    id {
      id cid 53449888
    },
    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
      },
      element {
        br,
        o,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        22,
        22,
        23,
        25,
        25,
        25
      },
      aid2 {
        23,
        9,
        21,
        25,
        24,
        39,
        6,
        8,
        9,
        10,
        26,
        9,
        10,
        11,
        12,
        14,
        20,
        13,
        27,
        15,
        28,
        16,
        19,
        17,
        29,
        18,
        22,
        21,
        30,
        18,
        31,
        32,
        23,
        33,
        34,
        35,
        24,
        36,
        37,
        38,
        24,
        40,
        41,
        42
      },
      order {
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 7,
        ltop 9,
        lbottom 10,
        right 11,
        rtop 13,
        rbottom 27,
        parity any,
        type planar
      }
    },
    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
        },
        conformers {
          {
            x {
              { 84833, 10, -4 },
              { 65238, 10, -4 },
              { 50192, 10, -4 },
              { 67512, 10, -4 },
              { 48025, 10, -4 },
              { 43025, 10, -4 },
              { 58852, 10, -4 },
              { 43958, 10, -4 },
              { 57807, 10, -4 },
              { 49716, 10, -4 },
              { 67512, 10, -4 },
              { 34013, 10, -4 },
              { 67512, 10, -4 },
              { 49836, 10, -4 },
              { 29945, 10, -4 },
              { 58852, 10, -4 },
              { 45768, 10, -4 },
              { 35823, 10, -4 },
              { 76172, 10, -4 },
              { 47637, 10, -4 },
              { 58852, 10, -4 },
              { 2, 10, 0 },
              { 76172, 10, -4 },
              { 67512, 10, -4 },
              { 41531, 10, -4 },
              { 36859, 10, -4 },
              { 72882, 10, -4 },
              { 30368, 10, -4 },
              { 56002, 10, -4 },
              { 53483, 10, -4 },
              { 49413, 10, -4 },
              { 33301, 10, -4 },
              { 81542, 10, -4 },
              { 52245, 10, -4 },
              { 41741, 10, -4 },
              { 19352, 10, -4 },
              { 13834, 10, -4 },
              { 20648, 10, -4 },
              { 72882, 10, -4 },
              { 38431, 10, -4 },
              { 36162, 10, -4 },
              { 44631, 10, -4 }
            },
            y {
              { 30665, 10, -4 },
              { -20971, 10, -4 },
              { 30665, 10, -4 },
              { 40665, 10, -4 },
              { -16359, 10, -4 },
              { -7699, 10, -4 },
              { -4335, 10, -4 },
              { -25494, 10, -4 },
              { -1428, 10, -3 },
              { -267, 10, -4 },
              { 665, 10, -4 },
              { -2654, 10, -3 },
              { 10665, 10, -4 },
              { -33585, 10, -4 },
              { -35675, 10, -4 },
              { 15665, 10, -4 },
              { -4272, 10, -3 },
              { -43765, 10, -4 },
              { 15665, 10, -4 },
              { 9514, 10, -4 },
              { 25665, 10, -4 },
              { -3672, 10, -3 },
              { 25665, 10, -4 },
              { 30665, 10, -4 },
              { 25665, 10, -4 },
              { -7051, 10, -4 },
              { -2435, 10, -4 },
              { -21524, 10, -4 },
              { -32936, 10, -4 },
              { 12565, 10, -4 },
              { -47736, 10, -4 },
              { -49429, 10, -4 },
              { 12565, 10, -4 },
              { 13663, 10, -4 },
              { 1143, 10, -3 },
              { -30554, 10, -4 },
              { -37368, 10, -4 },
              { -42886, 10, -4 },
              { 43765, 10, -4 },
              { 31035, 10, -4 },
              { 22565, 10, -4 },
              { 20296, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                crossed,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                5,
                5,
                6,
                7,
                7,
                7,
                8,
                8,
                12,
                13,
                13,
                14,
                15,
                16,
                17,
                19,
                21,
                23
              },
              aid2 {
                6,
                9,
                10,
                9,
                10,
                11,
                12,
                14,
                15,
                16,
                19,
                17,
                18,
                21,
                18,
                23,
                24,
                24
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2011.09.13"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 565, 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 "2021.05.07"
        },
        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 "2021.05.07"
        },
        value ival 2
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value ival 3
      },
      {
        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 "2021.05.07"
        },
        value binary '00000371E07B30000010000000000000000000000001600000003060
00000000000000014000001E0058080001AC0C81980232C682620600880225525000820C002122
041AA80106ECE80D262AC6F19B84702B64C411CBFB9790C0100E2000015080004400400002A100
008800000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "4-[(3-bromo-4-hydroxy-5-methoxy-phenyl)methylene]-5-methyl
ene-2-(m-tolyl)pyrazolidin-3-one"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methy
lene-2-(3-methylphenyl)-3-pyrazolidinone"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methy
lidene-2-(3-methylphenyl)pyrazolidin-3-one"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methy
lidene-2-(3-methylphenyl)pyrazolidin-3-one"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "4-[(3-bromanyl-5-methoxy-4-oxidanyl-phenyl)methylidene]-5-
methylidene-2-(3-methylphenyl)pyrazolidin-3-one"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "4-(3-bromo-4-hydroxy-5-methoxy-benzylidene)-5-methylene-2-
(m-tolyl)pyrazolidin-3-one"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C19H17BrN2O3/c1-11-5-4-6-14(7-11)22-19(24)15(12(2
)21-22)8-13-9-16(20)18(23)17(10-13)25-3/h4-10,21,23H,2H2,1,3H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "PHLCDPJEEXWLSQ-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.05.07"
        },
        value fval { 46, 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 "400.04225"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C19H17BrN2O3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "401.3"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=CC(=CC=C1)N2C(=O)C(=CC3=CC(=C(C(=C3)Br)O)OC)C(=C)N2"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=CC(=CC=C1)N2C(=O)C(=CC3=CC(=C(C(=C3)Br)O)OC)C(=C)N2"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 618, 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 "400.04225"
      }
    },
    count {
      heavy-atom 25,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 0,
      bond-chiral-undef 1,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}