PC-Compounds ::= {
  {
    id {
      id cid 11501692
    },
    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 {
        cl,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        5,
        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,
        26,
        26,
        27
      },
      aid2 {
        25,
        11,
        14,
        18,
        41,
        24,
        7,
        10,
        30,
        7,
        8,
        11,
        12,
        9,
        13,
        10,
        15,
        16,
        28,
        29,
        14,
        17,
        21,
        22,
        19,
        18,
        31,
        20,
        32,
        23,
        33,
        20,
        24,
        34,
        35,
        25,
        36,
        26,
        37,
        24,
        38,
        27,
        27,
        39,
        40
      },
      order {
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        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
      }
    },
    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 {
              { 2866, 10, -3 },
              { 368, 10, -2 },
              { 63422, 10, -4 },
              { 55172, 10, -4 },
              { 63301, 10, -4 },
              { 45981, 10, -4 },
              { 54641, 10, -4 },
              { 45981, 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 },
              { 63461, 10, -4 },
              { 45738, 10, -4 },
              { 72482, 10, -4 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 64488, 10, -4 },
              { 55134, 10, -4 },
              { 2866, 10, -3 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 34835, 10, -4 },
              { 30764, 10, -4 },
              { 68671, 10, -4 },
              { 49076, 10, -4 },
              { 77734, 10, -4 },
              { 6963, 10, -3 },
              { 40356, 10, -4 },
              { 77863, 10, -4 },
              { 4269, 10, -3 },
              { 2866, 10, -3 },
              { 69893, 10, -4 },
              { 14631, 10, -4 },
              { 14631, 10, -4 },
              { 6878, 10, -3 }
            },
            y {
              { 41577, 10, -4 },
              { -13908, 10, -4 },
              { 4227, 10, -3 },
              { -4539, 10, -3 },
              { 1577, 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 },
              { 2361, 10, -4 },
              { -4505, 10, -4 },
              { -1523, 10, -4 },
              { 3003, 10, -3 },
              { 13484, 10, -4 },
              { -15841, 10, -4 },
              { -33045, 10, -4 },
              { 30141, 10, -4 },
              { 29677, 10, -4 },
              { 5377, 10, -4 },
              { -32931, 10, -4 },
              { 13477, 10, -4 },
              { 29677, 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 { 793, 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 4
      },
      {
        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 '00000371C07A30000400000000000000000000000000000000003060
81020000000000814000001E02100800000C0EA1982230C682C006008802A45240008208002127
00088800066EC8082622C3B39386700866D011C8F987B0C0F00E00400120000200000080024000
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 "7-(3-chlorophenyl)-9-hydroxy-6,12-dihydrochromeno[4,3-b]qu
inolin-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 "7-(3-chlorophenyl)-9-hydroxy-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 "7-(3-chlorophenyl)-9-hydroxy-6,12-dihydrochromeno[4,3-b]qu
inolin-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 "7-(3-chlorophenyl)-9-hydroxy-6,12-dihydrochromeno[4,3-b]qu
inolin-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-chlorophenyl)-9-oxidanyl-6,12-dihydrochromeno[4,3-b]q
uinolin-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 "7-(3-chlorophenyl)-9-hydroxy-6,12-dihydrochromeno[4,3-b]qu
inolin-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/C22H14ClNO3/c23-13-3-1-2-12(8-13)21-17-9-14(25)5-
7-19(17)24-22-16-6-4-15(26)10-20(16)27-11-18(21)22/h1-10,24-25H,11H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "WRLXXDUXRAWYQD-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 { 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 "375.0662210"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C22H14ClNO3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "375.8"
      },
      {
        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(=CC=C5)Cl"
      },
      {
        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(=CC=C5)Cl"
      },
      {
        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 { 586, 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 "375.0662210"
      }
    },
    count {
      heavy-atom 27,
      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
    }
  }
}