PC-Compounds ::= {
  {
    id {
      id cid 7274515
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        n,
        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
      },
      charge {
        {
          aid 4,
          value -1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        15,
        18,
        18,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        21,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        28
      },
      aid2 {
        13,
        19,
        16,
        17,
        29,
        29,
        8,
        14,
        32,
        9,
        15,
        33,
        16,
        34,
        17,
        35,
        11,
        12,
        13,
        30,
        14,
        16,
        15,
        17,
        18,
        20,
        21,
        22,
        31,
        22,
        23,
        37,
        38,
        39,
        40,
        41,
        42,
        36,
        24,
        25,
        26,
        43,
        27,
        44,
        28,
        29,
        28,
        45,
        46
      },
      order {
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        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
        },
        conformers {
          {
            x {
              { 54071, 10, -4 },
              { 65881, 10, -4 },
              { 67736, 10, -4 },
              { 2866, 10, -3 },
              { 2, 10, 0 },
              { 41964, 10, -4 },
              { 82631, 10, -4 },
              { 511, 10, -2 },
              { 81585, 10, -4 },
              { 56859, 10, -4 },
              { 52791, 10, -4 },
              { 66804, 10, -4 },
              { 50981, 10, -4 },
              { 4301, 10, -3 },
              { 73495, 10, -4 },
              { 57791, 10, -4 },
              { 71804, 10, -4 },
              { 40981, 10, -4 },
              { 45981, 10, -4 },
              { 35578, 10, -4 },
              { 76585, 10, -4 },
              { 37891, 10, -4 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 54641, 10, -4 },
              { 3732, 10, -3 },
              { 54641, 10, -4 },
              { 45981, 10, -4 },
              { 2866, 10, -3 },
              { 60503, 10, -4 },
              { 37336, 10, -4 },
              { 36595, 10, -4 },
              { 88, 10, -1 },
              { 52389, 10, -4 },
              { 86193, 10, -4 },
              { 31994, 10, -4 },
              { 3143, 10, -3 },
              { 30971, 10, -4 },
              { 39727, 10, -4 },
              { 82482, 10, -4 },
              { 78501, 10, -4 },
              { 70689, 10, -4 },
              { 31951, 10, -4 },
              { 6001, 10, -3 },
              { 6001, 10, -3 },
              { 45981, 10, -4 }
            },
            y {
              { -1507, 10, -4 },
              { 39767, 10, -4 },
              { -2748, 10, -4 },
              { -47385, 10, -4 },
              { -32385, 10, -4 },
              { 37253, 10, -4 },
              { 18412, 10, -4 },
              { 41321, 10, -4 },
              { 8467, 10, -4 },
              { 16094, 10, -4 },
              { 25229, 10, -4 },
              { 15048, 10, -4 },
              { 8003, 10, -4 },
              { 27308, 10, -4 },
              { 2248, 10, -3 },
              { 33889, 10, -4 },
              { 6388, 10, -4 },
              { 8003, 10, -4 },
              { -7385, 10, -4 },
              { 20617, 10, -4 },
              { 3199, 10, -3 },
              { -1507, 10, -4 },
              { -17385, 10, -4 },
              { -22385, 10, -4 },
              { -22385, 10, -4 },
              { -32385, 10, -4 },
              { -32385, 10, -4 },
              { -37385, 10, -4 },
              { -37385, 10, -4 },
              { 21109, 10, -4 },
              { 13019, 10, -4 },
              { 40353, 10, -4 },
              { 21512, 10, -4 },
              { 47385, 10, -4 },
              { 4318, 10, -4 },
              { -3423, 10, -4 },
              { 25224, 10, -4 },
              { 16468, 10, -4 },
              { 16009, 10, -4 },
              { 30074, 10, -4 },
              { 37887, 10, -4 },
              { 33906, 10, -4 },
              { -19285, 10, -4 },
              { -19285, 10, -4 },
              { -35485, 10, -4 },
              { -43585, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                6,
                6,
                7,
                7,
                8,
                9,
                11,
                11,
                12,
                12,
                13,
                18,
                19,
                23,
                23,
                24,
                25,
                26,
                27
              },
              aid2 {
                13,
                19,
                8,
                14,
                9,
                15,
                16,
                17,
                14,
                16,
                15,
                17,
                18,
                22,
                22,
                24,
                25,
                26,
                27,
                28,
                28
              }
            }
          }
        }
      }
    },
    charge -1,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2019.01.04"
        },
        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 { 759, 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 7
      },
      {
        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 4
      },
      {
        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 '00000371E07BB8000000000000000000000000000001220400003000
0000000000000001C000001E00180000000D0C819800320C806204408802A5D258008208002420
021AA8010608C80C263284B51A823920A4D01108A9C7BFEFFCEE00000200000000000000040000
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 "3-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2
-furyl]benzoate"
      },
      {
        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 "3-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2
-furanyl]benzoate"
      },
      {
        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 "3-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]fu
ran-2-yl]benzoate"
      },
      {
        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 "3-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]fu
ran-2-yl]benzoate"
      },
      {
        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 "3-[5-[bis(3-methyl-5-oxidanylidene-1,2-dihydropyrazol-4-yl
)methyl]furan-2-yl]benzoate"
      },
      {
        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 "3-[5-[bis(3-keto-5-methyl-3-pyrazolin-4-yl)methyl]-2-furyl
]benzoate"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C20H18N4O5/c1-9-15(18(25)23-21-9)17(16-10(2)22-24
-19(16)26)14-7-6-13(29-14)11-4-3-5-12(8-11)20(27)28/h3-8,17H,1-2H3,(H,27,28)(H
2,21,23,25)(H2,22,24,26)/p-1"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "YEEBRLYWONMNBK-UHFFFAOYSA-M"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.05.07"
        },
        value fval { 26, 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 "393.11989466"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C20H17N4O5-"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "393.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=C(C(=O)NN1)C(C2=CC=C(O2)C3=CC(=CC=C3)C(=O)[O-])C4=C(NN
C4=O)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=C(C(=O)NN1)C(C2=CC=C(O2)C3=CC(=CC=C3)C(=O)[O-])C4=C(NN
C4=O)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 { 136, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "393.11989466"
      }
    },
    count {
      heavy-atom 29,
      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
    }
  }
}