PC-Compounds ::= {
  {
    id {
      id cid 11717577
    },
    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
      },
      element {
        o,
        o,
        o,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        6,
        6,
        6,
        7,
        8,
        8,
        9,
        9,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        25,
        25,
        26,
        26,
        27
      },
      aid2 {
        11,
        14,
        18,
        42,
        24,
        7,
        10,
        31,
        28,
        7,
        8,
        11,
        12,
        9,
        13,
        10,
        15,
        16,
        29,
        30,
        14,
        17,
        21,
        22,
        19,
        18,
        32,
        20,
        33,
        23,
        34,
        20,
        24,
        35,
        38,
        25,
        36,
        26,
        37,
        24,
        39,
        27,
        40,
        27,
        41,
        28
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        triple,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { 54121, 10, -4 },
              { 80743, 10, -4 },
              { 72493, 10, -4 },
              { 80622, 10, -4 },
              { 2, 10, 0 },
              { 63301, 10, -4 },
              { 71962, 10, -4 },
              { 63301, 10, -4 },
              { 71962, 10, -4 },
              { 80622, 10, -4 },
              { 54201, 10, -4 },
              { 72122, 10, -4 },
              { 54641, 10, -4 },
              { 63142, 10, -4 },
              { 71801, 10, -4 },
              { 89722, 10, -4 },
              { 81641, 10, -4 },
              { 80781, 10, -4 },
              { 63058, 10, -4 },
              { 89802, 10, -4 },
              { 54641, 10, -4 },
              { 45981, 10, -4 },
              { 81809, 10, -4 },
              { 72454, 10, -4 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 52156, 10, -4 },
              { 48085, 10, -4 },
              { 85991, 10, -4 },
              { 66396, 10, -4 },
              { 95055, 10, -4 },
              { 8695, 10, -3 },
              { 57677, 10, -4 },
              { 6001, 10, -3 },
              { 45981, 10, -4 },
              { 95183, 10, -4 },
              { 87213, 10, -4 },
              { 45981, 10, -4 },
              { 31951, 10, -4 },
              { 861, 10, -2 }
            },
            y {
              { -13908, 10, -4 },
              { 4227, 10, -3 },
              { -4539, 10, -3 },
              { 1577, 10, -4 },
              { 36577, 10, -4 },
              { 1577, 10, -4 },
              { -3423, 10, -4 },
              { 11577, 10, -4 },
              { 16577, 10, -4 },
              { 11577, 10, -4 },
              { -3491, 10, -4 },
              { -13838, 10, -4 },
              { 16577, 10, -4 },
              { -19116, 10, -4 },
              { 26992, 10, -4 },
              { 16645, 10, -4 },
              { -19044, 10, -4 },
              { 3227, 10, -3 },
              { -29965, 10, -4 },
              { 27061, 10, -4 },
              { 26577, 10, -4 },
              { 11577, 10, -4 },
              { -29893, 10, -4 },
              { -3539, 10, -3 },
              { 31577, 10, -4 },
              { 16577, 10, -4 },
              { 26577, 10, -4 },
              { 31577, 10, -4 },
              { 2361, 10, -4 },
              { -4505, 10, -4 },
              { -1523, 10, -4 },
              { 3003, 10, -3 },
              { 13484, 10, -4 },
              { -15841, 10, -4 },
              { -33045, 10, -4 },
              { 29677, 10, -4 },
              { 5377, 10, -4 },
              { 30141, 10, -4 },
              { -32931, 10, -4 },
              { 37777, 10, -4 },
              { 13477, 10, -4 },
              { 4539, 10, -3 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                9,
                9,
                10,
                13,
                13,
                15,
                16,
                18,
                21,
                22,
                25,
                26
              },
              aid2 {
                10,
                15,
                16,
                21,
                22,
                18,
                20,
                20,
                25,
                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 { 877, 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 1
      },
      {
        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 '00000371C07B30000000000000000000000000000000000000003060
81020000000000814000001E00100800000C0CA1980230C682C006009806A4524000A208002122
00088800066CC808A622C2B19386700866D011C8F98FB0C0F00E40400100000200008080020000
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 "4-(9-hydroxy-3-oxo-6,12-dihydrochromeno[4,3-b]quinolin-7-y
l)benzonitrile"
      },
      {
        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 "4-(9-hydroxy-3-oxo-6,12-dihydro[1]benzopyrano[4,3-b]quinol
in-7-yl)benzonitrile"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "4-(9-hydroxy-3-oxo-6,12-dihydrochromeno[4,3-b]quinolin-7-y
l)benzonitrile"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "4-(9-hydroxy-3-oxo-6,12-dihydrochromeno[4,3-b]quinolin-7-y
l)benzonitrile"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "4-(9-oxidanyl-3-oxidanylidene-6,12-dihydrochromeno[4,3-b]q
uinolin-7-yl)benzenecarbonitrile"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "4-(9-hydroxy-3-keto-6,12-dihydrochromeno[4,3-b]quinolin-7-
yl)benzonitrile"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C23H14N2O3/c24-11-13-1-3-14(4-2-13)22-18-9-15(26)
6-8-20(18)25-23-17-7-5-16(27)10-21(17)28-12-19(22)23/h1-10,25-26H,12H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "DHFBSRHKTUUARD-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 { 23, 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 "366.10044231"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C23H14N2O3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "366.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "C1C2=C(C3=C(C=CC(=C3)O)NC2=C4C=CC(=O)C=C4O1)C5=CC=C(C=C5)C
#N"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "C1C2=C(C3=C(C=CC(=C3)O)NC2=C4C=CC(=O)C=C4O1)C5=CC=C(C=C5)C
#N"
      },
      {
        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 { 824, 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 "366.10044231"
      }
    },
    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
    }
  }
}