PC-Compounds ::= {
  {
    id {
      id cid 59346049
    },
    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 {
        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,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        6,
        6,
        7,
        7,
        8,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        15,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        23
      },
      aid2 {
        9,
        3,
        6,
        9,
        8,
        5,
        13,
        31,
        7,
        10,
        11,
        8,
        9,
        17,
        14,
        24,
        15,
        25,
        14,
        15,
        19,
        16,
        18,
        26,
        27,
        20,
        21,
        28,
        29,
        30,
        22,
        32,
        34,
        35,
        36,
        23,
        33,
        37,
        38,
        39,
        23,
        40,
        41
      },
      order {
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      planar {
        left 5,
        ltop -1,
        lbottom 4,
        right 7,
        rtop 8,
        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,
          40,
          41
        },
        conformers {
          {
            x {
              { 48479, 10, -4 },
              { 30878, 10, -4 },
              { 22788, 10, -4 },
              { 37688, 10, -4 },
              { 41756, 10, -4 },
              { 30878, 10, -4 },
              { 35878, 10, -4 },
              { 25878, 10, -4 },
              { 38968, 10, -4 },
              { 22218, 10, -4 },
              { 39538, 10, -4 },
              { 30878, 10, -4 },
              { 43566, 10, -4 },
              { 22218, 10, -4 },
              { 39538, 10, -4 },
              { 53511, 10, -4 },
              { 2, 10, 0 },
              { 39499, 10, -4 },
              { 30878, 10, -4 },
              { 59389, 10, -4 },
              { 57579, 10, -4 },
              { 45377, 10, -4 },
              { 55322, 10, -4 },
              { 16848, 10, -4 },
              { 44908, 10, -4 },
              { 16848, 10, -4 },
              { 44908, 10, -4 },
              { 25016, 10, -4 },
              { 16356, 10, -4 },
              { 14984, 10, -4 },
              { 31522, 10, -4 },
              { 33333, 10, -4 },
              { 65555, 10, -4 },
              { 24678, 10, -4 },
              { 30878, 10, -4 },
              { 37078, 10, -4 },
              { 51915, 10, -4 },
              { 601, 10, -2 },
              { 63243, 10, -4 },
              { 42855, 10, -4 },
              { 58966, 10, -4 }
            },
            y {
              { -6177, 10, -4 },
              { -8965, 10, -4 },
              { -3087, 10, -4 },
              { 23649, 10, -4 },
              { 14514, 10, -4 },
              { -18965, 10, -4 },
              { 6424, 10, -4 },
              { 6424, 10, -4 },
              { -3087, 10, -4 },
              { -23965, 10, -4 },
              { -23965, 10, -4 },
              { -38965, 10, -4 },
              { 31739, 10, -4 },
              { -33965, 10, -4 },
              { -33965, 10, -4 },
              { 30694, 10, -4 },
              { 14514, 10, -4 },
              { 40875, 10, -4 },
              { -48965, 10, -4 },
              { 38784, 10, -4 },
              { 21559, 10, -4 },
              { 48965, 10, -4 },
              { 4792, 10, -3 },
              { -20865, 10, -4 },
              { -20865, 10, -4 },
              { -37065, 10, -4 },
              { -37065, 10, -4 },
              { 18158, 10, -4 },
              { 1953, 10, -3 },
              { 10869, 10, -4 },
              { 24297, 10, -4 },
              { 41523, 10, -4 },
              { 38136, 10, -4 },
              { -48965, 10, -4 },
              { -55165, 10, -4 },
              { -48965, 10, -4 },
              { 19037, 10, -4 },
              { 15895, 10, -4 },
              { 2408, 10, -3 },
              { 54629, 10, -4 },
              { 52936, 10, -4 }
            },
            style {
              annotation {
                crossed,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                5,
                6,
                6,
                10,
                11,
                12,
                12,
                13,
                13,
                16,
                18,
                20,
                22
              },
              aid2 {
                7,
                10,
                11,
                14,
                15,
                14,
                15,
                16,
                18,
                20,
                22,
                23,
                23
              }
            }
          }
        }
      }
    },
    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 { 505, 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 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 '00000371E07BA0000000000000000000000000000001000000003060
00000000000000014000001E00180000000C0881980032C082620000A803257250009204002102
001A8801306488082032C09191842008609C00C8C8071080000E08000000000200001000000000
040000000000000000'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-4-(o-tolylhydrazono)-2-(p-tolyl)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 "5-methyl-2-(4-methylphenyl)-4-[(2-methylphenyl)hydrazinyli
dene]-3-pyrazolone"
      },
      {
        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 "5-methyl-2-(4-methylphenyl)-4-[(2-methylphenyl)hydrazinyli
dene]pyrazol-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 "5-methyl-2-(4-methylphenyl)-4-[(2-methylphenyl)hydrazinyli
dene]pyrazol-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 "5-methyl-2-(4-methylphenyl)-4-[(2-methylphenyl)hydrazinyli
dene]pyrazol-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-4-(o-tolylhydrazono)-2-(p-tolyl)-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/C18H18N4O/c1-12-8-10-15(11-9-12)22-18(23)17(14(3)
21-22)20-19-16-7-5-4-6-13(16)2/h4-11,19H,1-3H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "PDYMNDRJEPAGRG-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 "306.14806121"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C18H18N4O"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "306.4"
      },
      {
        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=C(C=C1)N2C(=O)C(=NNC3=CC=CC=C3C)C(=N2)C"
      },
      {
        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=C(C=C1)N2C(=O)C(=NNC3=CC=CC=C3C)C(=N2)C"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        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 "306.14806121"
      }
    },
    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
    }
  }
}