PC-Compounds ::= {
  {
    id {
      id cid 11574271
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        n,
        c,
        c,
        c,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        9,
        9,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        21,
        21,
        22,
        23,
        23,
        25,
        26,
        26,
        27,
        28,
        28,
        28
      },
      aid2 {
        11,
        14,
        19,
        42,
        25,
        28,
        24,
        8,
        10,
        31,
        7,
        8,
        11,
        9,
        13,
        12,
        10,
        15,
        16,
        29,
        30,
        14,
        17,
        18,
        21,
        20,
        19,
        32,
        22,
        33,
        23,
        34,
        25,
        35,
        22,
        24,
        36,
        26,
        37,
        38,
        24,
        39,
        27,
        27,
        40,
        41,
        43,
        44,
        45
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        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,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45
        },
        conformers {
          {
            x {
              { 368, 10, -2 },
              { 63422, 10, -4 },
              { 2866, 10, -3 },
              { 55172, 10, -4 },
              { 63301, 10, -4 },
              { 45981, 10, -4 },
              { 45981, 10, -4 },
              { 54641, 10, -4 },
              { 54641, 10, -4 },
              { 63301, 10, -4 },
              { 36881, 10, -4 },
              { 54802, 10, -4 },
              { 3732, 10, -3 },
              { 45821, 10, -4 },
              { 5448, 10, -3 },
              { 72401, 10, -4 },
              { 64321, 10, -4 },
              { 3732, 10, -3 },
              { 63461, 10, -4 },
              { 45738, 10, -4 },
              { 2866, 10, -3 },
              { 72482, 10, -4 },
              { 64488, 10, -4 },
              { 55134, 10, -4 },
              { 2866, 10, -3 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 34835, 10, -4 },
              { 30764, 10, -4 },
              { 68671, 10, -4 },
              { 49076, 10, -4 },
              { 77734, 10, -4 },
              { 6963, 10, -3 },
              { 4269, 10, -3 },
              { 40356, 10, -4 },
              { 2866, 10, -3 },
              { 77863, 10, -4 },
              { 69893, 10, -4 },
              { 14631, 10, -4 },
              { 14631, 10, -4 },
              { 6878, 10, -3 },
              { 231, 10, -2 },
              { 14631, 10, -4 },
              { 169, 10, -2 }
            },
            y {
              { -14501, 10, -4 },
              { 41676, 10, -4 },
              { 40984, 10, -4 },
              { -45984, 10, -4 },
              { 984, 10, -4 },
              { 984, 10, -4 },
              { 10984, 10, -4 },
              { -4016, 10, -4 },
              { 15984, 10, -4 },
              { 10984, 10, -4 },
              { -4085, 10, -4 },
              { -14432, 10, -4 },
              { 15984, 10, -4 },
              { -19709, 10, -4 },
              { 26399, 10, -4 },
              { 16052, 10, -4 },
              { -19638, 10, -4 },
              { 25984, 10, -4 },
              { 31676, 10, -4 },
              { -30559, 10, -4 },
              { 10984, 10, -4 },
              { 26468, 10, -4 },
              { -30486, 10, -4 },
              { -35984, 10, -4 },
              { 30984, 10, -4 },
              { 15984, 10, -4 },
              { 25984, 10, -4 },
              { 45984, 10, -4 },
              { 1768, 10, -4 },
              { -5099, 10, -4 },
              { -2116, 10, -4 },
              { 29436, 10, -4 },
              { 1289, 10, -3 },
              { -16435, 10, -4 },
              { 29084, 10, -4 },
              { -33638, 10, -4 },
              { 4784, 10, -4 },
              { 29547, 10, -4 },
              { -33524, 10, -4 },
              { 12884, 10, -4 },
              { 29084, 10, -4 },
              { 44797, 10, -4 },
              { 51353, 10, -4 },
              { 49084, 10, -4 },
              { 40614, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                9,
                9,
                10,
                13,
                13,
                15,
                16,
                18,
                19,
                21,
                25,
                26
              },
              aid2 {
                10,
                15,
                16,
                18,
                21,
                19,
                22,
                25,
                22,
                26,
                27,
                27
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2010.01.29"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value fval { 805, 10, 0 }
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Acceptor",
          datatype uint,
          implementation "E_NHACCEPTORS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 5
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 2
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 2
      },
      {
        urn {
          label "Fingerprint",
          name "SubStructure Keys",
          datatype fingerprint,
          parameters "extended 2",
          implementation "E_SCREEN",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value binary '00000371E07A38000000000000000000000000000000000000003060
81020000000000814000001E00100800000C0CA1980232C682C006008802A45240008208002122
00088800066CC80C2622C6B19B86702866D011C8F987B0C0F00E00400100000200000080020000
040000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "9-hydroxy-7-(3-methoxyphenyl)-6,12-dihydrochromeno[4,3-b]q
uinolin-3-one"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "9-hydroxy-7-(3-methoxyphenyl)-6,12-dihydro[1]benzopyrano[4
,3-b]quinolin-3-one"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "9-hydroxy-7-(3-methoxyphenyl)-6,12-dihydrochromeno[4,3-b]q
uinolin-3-one"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "9-hydroxy-7-(3-methoxyphenyl)-6,12-dihydrochromeno[4,3-b]q
uinolin-3-one"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "7-(3-methoxyphenyl)-9-oxidanyl-6,12-dihydrochromeno[4,3-b]
quinolin-3-one"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "9-hydroxy-7-(3-methoxyphenyl)-6,12-dihydrochromeno[4,3-b]q
uinolin-3-one"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C23H17NO4/c1-27-16-4-2-3-13(9-16)22-18-10-14(25)6
-8-20(18)24-23-17-7-5-15(26)11-21(17)28-12-19(22)23/h2-11,24-25H,12H2,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "XOIPOCYAEZPKMF-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2019.06.18"
        },
        value fval { 25, 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 "371.11575802"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C23H17NO4"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "371.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "COC1=CC=CC(=C1)C2=C3COC4=CC(=O)C=CC4=C3NC5=C2C=C(C=C5)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "COC1=CC=CC(=C1)C2=C3COC4=CC(=O)C=CC4=C3NC5=C2C=C(C=C5)O"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value fval { 678, 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 "371.11575802"
      }
    },
    count {
      heavy-atom 28,
      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
    }
  }
}