PC-Compounds ::= {
  {
    id {
      id cid 886505
    },
    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,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        13,
        14,
        15,
        15,
        18,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        23,
        23,
        24,
        24,
        25
      },
      aid2 {
        12,
        16,
        17,
        22,
        25,
        7,
        12,
        16,
        16,
        17,
        32,
        10,
        11,
        9,
        13,
        14,
        18,
        26,
        27,
        13,
        28,
        14,
        29,
        15,
        30,
        31,
        17,
        19,
        33,
        34,
        35,
        20,
        36,
        21,
        37,
        22,
        38,
        23,
        24,
        39,
        25,
        40,
        41
      },
      order {
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      planar {
        left 15,
        ltop 12,
        lbottom 17,
        right 19,
        rtop 20,
        rbottom 36,
        parity any,
        type planar
      },
      planar {
        left 20,
        ltop 19,
        lbottom 37,
        right 21,
        rtop 22,
        rbottom 38,
        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 {
              { 3675, 10, -3 },
              { 71391, 10, -4 },
              { 54071, 10, -4 },
              { 3618, 10, -3 },
              { 54071, 10, -4 },
              { 62731, 10, -4 },
              { 54071, 10, -4 },
              { 54071, 10, -4 },
              { 54071, 10, -4 },
              { 45411, 10, -4 },
              { 62731, 10, -4 },
              { 45411, 10, -4 },
              { 45411, 10, -4 },
              { 62731, 10, -4 },
              { 45411, 10, -4 },
              { 62731, 10, -4 },
              { 54071, 10, -4 },
              { 62731, 10, -4 },
              { 3675, 10, -3 },
              { 3675, 10, -3 },
              { 2809, 10, -3 },
              { 2809, 10, -3 },
              { 2, 10, 0 },
              { 2309, 10, -3 },
              { 3309, 10, -3 },
              { 47965, 10, -4 },
              { 5195, 10, -3 },
              { 40041, 10, -4 },
              { 681, 10, -2 },
              { 40041, 10, -4 },
              { 681, 10, -2 },
              { 681, 10, -2 },
              { 59631, 10, -4 },
              { 681, 10, -2 },
              { 65831, 10, -4 },
              { 31381, 10, -4 },
              { 4212, 10, -3 },
              { 22721, 10, -4 },
              { 14103, 10, -4 },
              { 19446, 10, -4 },
              { 36734, 10, -4 }
            },
            y {
              { -7694, 10, -4 },
              { -7694, 10, -4 },
              { 22306, 10, -4 },
              { 43184, 10, -4 },
              { -7694, 10, -4 },
              { 7306, 10, -4 },
              { -17694, 10, -4 },
              { -37694, 10, -4 },
              { -47694, 10, -4 },
              { -22694, 10, -4 },
              { -22694, 10, -4 },
              { -2694, 10, -4 },
              { -32694, 10, -4 },
              { -32694, 10, -4 },
              { 7306, 10, -4 },
              { -2694, 10, -4 },
              { 12306, 10, -4 },
              { -52694, 10, -4 },
              { 12306, 10, -4 },
              { 22306, 10, -4 },
              { 27306, 10, -4 },
              { 37306, 10, -4 },
              { 43184, 10, -4 },
              { 52694, 10, -4 },
              { 52694, 10, -4 },
              { -46618, 10, -4 },
              { -5352, 10, -3 },
              { -19594, 10, -4 },
              { -19594, 10, -4 },
              { -35794, 10, -4 },
              { -35794, 10, -4 },
              { 10406, 10, -4 },
              { -58064, 10, -4 },
              { -55794, 10, -4 },
              { -47325, 10, -4 },
              { 9206, 10, -4 },
              { 25406, 10, -4 },
              { 24206, 10, -4 },
              { 41268, 10, -4 },
              { 5771, 10, -3 },
              { 5771, 10, -3 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                crossed,
                crossed,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                4,
                4,
                7,
                7,
                8,
                8,
                10,
                11,
                15,
                20,
                22,
                23,
                24
              },
              aid2 {
                22,
                25,
                10,
                11,
                13,
                14,
                13,
                14,
                19,
                21,
                23,
                24,
                25
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2011.04.04"
        },
        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 { 603, 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 '00000371E07B38000000000000000000000000000001200000003C40
0000000000000001C000001E00100000000C0CA1980233C483C004408802AD52D0008208002522
00088801066CC88C263ACCF59B863928ECC533C8E9A79880800E08000000000000001000000000
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 "1-(4-ethylphenyl)-5-[3-(2-furyl)prop-2-enylidene]hexahydro
pyrimidine-2,4,6-trione"
      },
      {
        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 "1-(4-ethylphenyl)-5-[3-(2-furanyl)prop-2-enylidene]-1,3-di
azinane-2,4,6-trione"
      },
      {
        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 "1-(4-ethylphenyl)-5-[3-(furan-2-yl)prop-2-enylidene]-1,3-d
iazinane-2,4,6-trione"
      },
      {
        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 "1-(4-ethylphenyl)-5-[3-(furan-2-yl)prop-2-enylidene]-1,3-d
iazinane-2,4,6-trione"
      },
      {
        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 "1-(4-ethylphenyl)-5-[3-(furan-2-yl)prop-2-enylidene]-1,3-d
iazinane-2,4,6-trione"
      },
      {
        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 "1-(4-ethylphenyl)-5-[3-(2-furyl)prop-2-enylidene]barbituri
c acid"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C19H16N2O4/c1-2-13-8-10-14(11-9-13)21-18(23)16(17
(22)20-19(21)24)7-3-5-15-6-4-12-25-15/h3-12H,2H2,1H3,(H,20,22,24)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "VEBQWOYTHCITLV-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 { 32, 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 "336.11100700"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C19H16N2O4"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "336.3"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCC1=CC=C(C=C1)N2C(=O)C(=CC=CC3=CC=CO3)C(=O)NC2=O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCC1=CC=C(C=C1)N2C(=O)C(=CC=CC3=CC=CO3)C(=O)NC2=O"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 796, 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 "336.11100700"
      }
    },
    count {
      heavy-atom 25,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 2,
      bond-chiral-def 0,
      bond-chiral-undef 2,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}