PC-Compounds ::= {
  {
    id {
      id cid 59997476
    },
    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
      },
      element {
        o,
        n,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        8,
        8,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        19,
        19,
        20,
        21,
        22,
        22,
        23,
        23
      },
      aid2 {
        9,
        3,
        8,
        9,
        7,
        5,
        6,
        13,
        29,
        7,
        9,
        12,
        10,
        11,
        14,
        24,
        15,
        25,
        26,
        27,
        28,
        16,
        17,
        18,
        30,
        18,
        31,
        20,
        32,
        21,
        33,
        34,
        20,
        21,
        22,
        35,
        36,
        23,
        37,
        38,
        39
      },
      order {
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 4,
        ltop -1,
        lbottom 5,
        right 6,
        rtop 7,
        rbottom 9,
        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
        },
        conformers {
          {
            x {
              { 55202, 10, -4 },
              { 42601, 10, -4 },
              { 32601, 10, -4 },
              { 37601, 10, -4 },
              { 2894, 10, -3 },
              { 37601, 10, -4 },
              { 29511, 10, -4 },
              { 48479, 10, -4 },
              { 45691, 10, -4 },
              { 58424, 10, -4 },
              { 44411, 10, -4 },
              { 2, 10, 0 },
              { 2894, 10, -3 },
              { 64302, 10, -4 },
              { 50289, 10, -4 },
              { 2028, 10, -3 },
              { 37601, 10, -4 },
              { 60234, 10, -4 },
              { 2894, 10, -3 },
              { 2028, 10, -3 },
              { 37601, 10, -4 },
              { 2894, 10, -3 },
              { 2028, 10, -3 },
              { 60946, 10, -4 },
              { 38245, 10, -4 },
              { 18084, 10, -4 },
              { 14103, 10, -4 },
              { 21916, 10, -4 },
              { 23571, 10, -4 },
              { 70468, 10, -4 },
              { 47767, 10, -4 },
              { 14911, 10, -4 },
              { 4297, 10, -3 },
              { 63879, 10, -4 },
              { 14911, 10, -4 },
              { 4297, 10, -3 },
              { 3431, 10, -3 },
              { 14911, 10, -4 },
              { 2028, 10, -3 }
            },
            y {
              { 12436, 10, -4 },
              { 25036, 10, -4 },
              { 25036, 10, -4 },
              { -352, 10, -4 },
              { -5352, 10, -4 },
              { 9648, 10, -4 },
              { 15526, 10, -4 },
              { 33126, 10, -4 },
              { 15526, 10, -4 },
              { 32081, 10, -4 },
              { 42262, 10, -4 },
              { 12436, 10, -4 },
              { -15352, 10, -4 },
              { 40171, 10, -4 },
              { 50352, 10, -4 },
              { -20352, 10, -4 },
              { -20352, 10, -4 },
              { 49307, 10, -4 },
              { -35352, 10, -4 },
              { -30352, 10, -4 },
              { -30352, 10, -4 },
              { -45352, 10, -4 },
              { -50352, 10, -4 },
              { 26417, 10, -4 },
              { 4291, 10, -3 },
              { 18332, 10, -4 },
              { 1052, 10, -3 },
              { 6539, 10, -4 },
              { -2252, 10, -4 },
              { 39523, 10, -4 },
              { 56016, 10, -4 },
              { -17252, 10, -4 },
              { -17252, 10, -4 },
              { 54323, 10, -4 },
              { -33452, 10, -4 },
              { -33452, 10, -4 },
              { -48452, 10, -4 },
              { -47252, 10, -4 },
              { -56552, 10, -4 }
            },
            style {
              annotation {
                crossed,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                4,
                8,
                8,
                10,
                11,
                13,
                13,
                14,
                15,
                16,
                17,
                19,
                19
              },
              aid2 {
                6,
                10,
                11,
                14,
                15,
                16,
                17,
                18,
                18,
                20,
                21,
                20,
                21
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2012.05.21"
        },
        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 { 511, 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 1
      },
      {
        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 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 "2021.05.07"
        },
        value binary '00000371E07BA0000000000000000000000000000001000000003060
00000000000000014000001E00180000000C0881980032C082620000A803257250009204002102
001A8801306488082032C09191842008609C00C8C8071080000E08000000000000001000000000
000000000000000000'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 "5-methyl-2-phenyl-4-[(4-vinylphenyl)hydrazono]pyrazol-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-[(4-ethenylphenyl)hydrazinylidene]-5-methyl-2-phenyl-3-p
yrazolone"
      },
      {
        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-[(4-ethenylphenyl)hydrazinylidene]-5-methyl-2-phenylpyra
zol-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-[(4-ethenylphenyl)hydrazinylidene]-5-methyl-2-phenylpyra
zol-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-[(4-ethenylphenyl)hydrazinylidene]-5-methyl-2-phenyl-pyr
azol-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 "5-methyl-2-phenyl-4-[(4-vinylphenyl)hydrazono]-2-pyrazolin
-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/C18H16N4O/c1-3-14-9-11-15(12-10-14)19-20-17-13(2)
21-22(18(17)23)16-7-5-4-6-8-16/h3-12,19H,1H2,2H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "DLVMDWDNEXBJNC-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 { 4, 10, 0 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "304.13241115"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C18H16N4O"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "304.3"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=NN(C(=O)C1=NNC2=CC=C(C=C2)C=C)C3=CC=CC=C3"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=NN(C(=O)C1=NNC2=CC=C(C=C2)C=C)C3=CC=CC=C3"
      },
      {
        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 { 571, 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 "304.13241115"
      }
    },
    count {
      heavy-atom 23,
      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
    }
  }
}