PC-Compounds ::= {
  {
    id {
      id cid 54678385
    },
    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
      },
      element {
        o,
        o,
        o,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        23,
        23,
        24,
        24,
        25
      },
      aid2 {
        12,
        37,
        11,
        22,
        7,
        9,
        11,
        6,
        13,
        32,
        22,
        36,
        8,
        15,
        12,
        16,
        14,
        26,
        27,
        11,
        12,
        13,
        19,
        20,
        21,
        17,
        28,
        18,
        29,
        18,
        30,
        31,
        22,
        33,
        23,
        34,
        24,
        35,
        25,
        38,
        25,
        39,
        40
      },
      order {
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { 4666, 10, -3 },
              { 63981, 10, -4 },
              { 89753, 10, -4 },
              { 4666, 10, -3 },
              { 65026, 10, -4 },
              { 74808, 10, -4 },
              { 38, 10, -1 },
              { 38, 10, -1 },
              { 4666, 10, -3 },
              { 55321, 10, -4 },
              { 55321, 10, -4 },
              { 4666, 10, -3 },
              { 63981, 10, -4 },
              { 38, 10, -1 },
              { 29061, 10, -4 },
              { 29061, 10, -4 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 73116, 10, -4 },
              { 2934, 10, -3 },
              { 38, 10, -1 },
              { 79808, 10, -4 },
              { 2068, 10, -3 },
              { 2934, 10, -3 },
              { 2068, 10, -3 },
              { 48781, 10, -4 },
              { 52766, 10, -4 },
              { 29132, 10, -4 },
              { 29132, 10, -4 },
              { 14643, 10, -4 },
              { 14643, 10, -4 },
              { 60419, 10, -4 },
              { 74405, 10, -4 },
              { 2934, 10, -3 },
              { 43369, 10, -4 },
              { 77329, 10, -4 },
              { 41291, 10, -4 },
              { 1531, 10, -3 },
              { 2934, 10, -3 },
              { 1531, 10, -3 }
            },
            y {
              { 26156, 10, -4 },
              { -3844, 10, -4 },
              { 18475, 10, -4 },
              { -3844, 10, -4 },
              { 26101, 10, -4 },
              { 2818, 10, -3 },
              { 1156, 10, -4 },
              { 11156, 10, -4 },
              { -13844, 10, -4 },
              { 11156, 10, -4 },
              { 1156, 10, -4 },
              { 16156, 10, -4 },
              { 16156, 10, -4 },
              { -18844, 10, -4 },
              { -4191, 10, -4 },
              { 16502, 10, -4 },
              { 948, 10, -4 },
              { 11364, 10, -4 },
              { 12088, 10, -4 },
              { -13844, 10, -4 },
              { -28844, 10, -4 },
              { 1952, 10, -3 },
              { -18844, 10, -4 },
              { -33844, 10, -4 },
              { -28844, 10, -4 },
              { -1967, 10, -3 },
              { -12768, 10, -4 },
              { -1039, 10, -3 },
              { 22702, 10, -4 },
              { -2173, 10, -4 },
              { 14485, 10, -4 },
              { 3025, 10, -3 },
              { 6024, 10, -4 },
              { -7644, 10, -4 },
              { -31944, 10, -4 },
              { 33844, 10, -4 },
              { 29256, 10, -4 },
              { -15744, 10, -4 },
              { -40044, 10, -4 },
              { -31944, 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,
                aromatic
              },
              aid1 {
                4,
                4,
                5,
                5,
                6,
                7,
                7,
                8,
                8,
                10,
                10,
                13,
                14,
                14,
                15,
                16,
                17,
                19,
                20,
                21,
                23,
                24
              },
              aid2 {
                7,
                11,
                6,
                13,
                22,
                8,
                15,
                12,
                16,
                11,
                12,
                19,
                20,
                21,
                17,
                18,
                18,
                22,
                23,
                24,
                25,
                25
              }
            }
          }
        }
      }
    },
    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 { 634, 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 4
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value ival 3
      },
      {
        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 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 "2021.10.14"
        },
        value binary '00000371C07B30000000000000000000000000000001000000003060
80000000000000814000001E00180800000C0CC1980430C0836202008802255250008200002122
021AA801086CC808262AC0D19184700866D601C8D94790C0200E00000000000200000000000000
040000000000000000'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 "1-benzyl-4-hydroxy-3-(5-oxo-1,2-dihydropyrazol-3-yl)quinol
in-2-one"
      },
      {
        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 "4-hydroxy-3-(5-oxo-1,2-dihydropyrazol-3-yl)-1-(phenylmethy
l)-2-quinolinone"
      },
      {
        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 "1-benzyl-4-hydroxy-3-(5-oxo-1,2-dihydropyrazol-3-yl)quinol
in-2-one"
      },
      {
        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 "1-benzyl-4-hydroxy-3-(5-oxo-1,2-dihydropyrazol-3-yl)quinol
in-2-one"
      },
      {
        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 "4-oxidanyl-3-(5-oxidanylidene-1,2-dihydropyrazol-3-yl)-1-(
phenylmethyl)quinolin-2-one"
      },
      {
        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 "1-benzyl-4-hydroxy-3-(5-keto-3-pyrazolin-3-yl)carbostyril"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C19H15N3O3/c23-16-10-14(20-21-16)17-18(24)13-8-4-
5-9-15(13)22(19(17)25)11-12-6-2-1-3-7-12/h1-10,24H,11H2,(H2,20,21,23)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "ZSCYWSLKDAZCJC-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 { 18, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "333.11134135"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C19H15N3O3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "333.3"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1=CC=C(C=C1)CN2C3=CC=CC=C3C(=C(C2=O)C4=CC(=O)NN4)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1=CC=C(C=C1)CN2C3=CC=CC=C3C(=C(C2=O)C4=CC(=O)NN4)O"
      },
      {
        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 { 817, 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 "333.11134135"
      }
    },
    count {
      heavy-atom 25,
      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
    }
  }
}