PC-Compounds ::= {
  {
    id {
      id cid 63339
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        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
      },
      charge {
        {
          aid 3,
          value -1
        },
        {
          aid 7,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        8,
        8,
        9,
        10,
        10,
        10,
        12,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        21,
        21,
        22,
        23,
        23,
        23
      },
      aid2 {
        13,
        23,
        11,
        7,
        7,
        8,
        9,
        11,
        9,
        12,
        19,
        13,
        14,
        16,
        11,
        12,
        15,
        18,
        17,
        20,
        24,
        21,
        25,
        27,
        28,
        29,
        19,
        26,
        22,
        30,
        20,
        31,
        22,
        32,
        33,
        34,
        35,
        36
      },
      order {
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        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
        },
        conformers {
          {
            x {
              { 55321, 10, -4 },
              { 4666, 10, -3 },
              { 98622, 10, -4 },
              { 89962, 10, -4 },
              { 55321, 10, -4 },
              { 4666, 10, -3 },
              { 89962, 10, -4 },
              { 63981, 10, -4 },
              { 55321, 10, -4 },
              { 38, 10, -1 },
              { 4666, 10, -3 },
              { 38, 10, -1 },
              { 63981, 10, -4 },
              { 72641, 10, -4 },
              { 29061, 10, -4 },
              { 63981, 10, -4 },
              { 72641, 10, -4 },
              { 29061, 10, -4 },
              { 81301, 10, -4 },
              { 81301, 10, -4 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 55321, 10, -4 },
              { 72641, 10, -4 },
              { 29132, 10, -4 },
              { 72641, 10, -4 },
              { 67081, 10, -4 },
              { 6935, 10, -3 },
              { 60881, 10, -4 },
              { 29132, 10, -4 },
              { 86671, 10, -4 },
              { 14643, 10, -4 },
              { 14643, 10, -4 },
              { 49121, 10, -4 },
              { 55321, 10, -4 },
              { 61521, 10, -4 }
            },
            y {
              { -12673, 10, -4 },
              { -7673, 10, -4 },
              { -7673, 10, -4 },
              { -22673, 10, -4 },
              { 7327, 10, -4 },
              { 22327, 10, -4 },
              { -12673, 10, -4 },
              { 2327, 10, -4 },
              { 17327, 10, -4 },
              { 7327, 10, -4 },
              { 2327, 10, -4 },
              { 17327, 10, -4 },
              { -7673, 10, -4 },
              { 7327, 10, -4 },
              { 198, 10, -3 },
              { 22327, 10, -4 },
              { -12673, 10, -4 },
              { 22673, 10, -4 },
              { -7673, 10, -4 },
              { 2327, 10, -4 },
              { 7119, 10, -4 },
              { 17535, 10, -4 },
              { -22673, 10, -4 },
              { 13527, 10, -4 },
              { -422, 10, -3 },
              { -18873, 10, -4 },
              { 16957, 10, -4 },
              { 25427, 10, -4 },
              { 27696, 10, -4 },
              { 28873, 10, -4 },
              { 5427, 10, -4 },
              { 3998, 10, -4 },
              { 20656, 10, -4 },
              { -22673, 10, -4 },
              { -28873, 10, -4 },
              { -22673, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                5,
                5,
                6,
                6,
                8,
                8,
                10,
                10,
                10,
                12,
                13,
                14,
                15,
                17,
                18,
                19,
                21
              },
              aid2 {
                9,
                11,
                9,
                12,
                13,
                14,
                11,
                12,
                15,
                18,
                17,
                20,
                21,
                19,
                22,
                20,
                22
              }
            }
          }
        }
      }
    },
    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 { 516, 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 5
      },
      {
        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 0
      },
      {
        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 2
      },
      {
        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 '00000371C07B38000000000000000000000000000000000000003060
80000000000000814000001E00040000000C0C81980233C683104400A902277277008208012522
00298801176CCA0E263AC4FD9B8531A866C419D8E9C798D8018E00008002000210000001000400
042000000000000000'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 "3-(2-methoxy-4-nitro-phenyl)-2-methyl-quinazolin-4-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 "3-(2-methoxy-4-nitrophenyl)-2-methyl-4-quinazolinone"
      },
      {
        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 "3-(2-methoxy-4-nitrophenyl)-2-methylquinazolin-4-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 "3-(2-methoxy-4-nitrophenyl)-2-methylquinazolin-4-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 "3-(2-methoxy-4-nitro-phenyl)-2-methyl-quinazolin-4-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 "3-(2-methoxy-4-nitro-phenyl)-2-methyl-quinazolin-4-one"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C16H13N3O4/c1-10-17-13-6-4-3-5-12(13)16(20)18(10)
14-8-7-11(19(21)22)9-15(14)23-2/h3-9H,1-2H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "RZHHDMJWDYJXAW-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { 19, 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 "311.09060590"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C16H13N3O4"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "311.29"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1=NC2=CC=CC=C2C(=O)N1C3=C(C=C(C=C3)[N+](=O)[O-])OC"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1=NC2=CC=CC=C2C(=O)N1C3=C(C=C(C=C3)[N+](=O)[O-])OC"
      },
      {
        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 { 877, 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 "311.09060590"
      }
    },
    count {
      heavy-atom 23,
      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
    }
  }
}