PC-Compounds ::= {
  {
    id {
      id cid 54713842
    },
    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,
        46,
        47,
        48,
        49
      },
      element {
        o,
        o,
        o,
        n,
        n,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        16,
        16,
        17,
        18,
        18,
        19,
        20,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        23
      },
      aid2 {
        11,
        13,
        14,
        49,
        15,
        9,
        15,
        20,
        17,
        22,
        23,
        7,
        8,
        24,
        25,
        11,
        26,
        27,
        12,
        28,
        29,
        10,
        16,
        14,
        18,
        30,
        31,
        21,
        32,
        33,
        14,
        15,
        17,
        34,
        19,
        19,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        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,
          46,
          47,
          48,
          49
        },
        conformers {
          {
            x {
              { 81301, 10, -4 },
              { 63981, 10, -4 },
              { 81301, 10, -4 },
              { 63981, 10, -4 },
              { 2868, 10, -3 },
              { 107282, 10, -4 },
              { 98622, 10, -4 },
              { 115942, 10, -4 },
              { 5532, 10, -3 },
              { 5532, 10, -3 },
              { 89962, 10, -4 },
              { 124602, 10, -4 },
              { 72641, 10, -4 },
              { 63981, 10, -4 },
              { 72641, 10, -4 },
              { 46381, 10, -4 },
              { 3732, 10, -3 },
              { 46381, 10, -4 },
              { 3732, 10, -3 },
              { 63981, 10, -4 },
              { 133263, 10, -4 },
              { 2, 10, 0 },
              { 28718, 10, -4 },
              { 103297, 10, -4 },
              { 111267, 10, -4 },
              { 102607, 10, -4 },
              { 94636, 10, -4 },
              { 119928, 10, -4 },
              { 111957, 10, -4 },
              { 85976, 10, -4 },
              { 93947, 10, -4 },
              { 120617, 10, -4 },
              { 128588, 10, -4 },
              { 46453, 10, -4 },
              { 46453, 10, -4 },
              { 31963, 10, -4 },
              { 57781, 10, -4 },
              { 63981, 10, -4 },
              { 70181, 10, -4 },
              { 136363, 10, -4 },
              { 138632, 10, -4 },
              { 130163, 10, -4 },
              { 23079, 10, -4 },
              { 14619, 10, -4 },
              { 16921, 10, -4 },
              { 22518, 10, -4 },
              { 28742, 10, -4 },
              { 34918, 10, -4 },
              { 6935, 10, -3 }
            },
            y {
              { 8571, 10, -4 },
              { 18571, 10, -4 },
              { -11429, 10, -4 },
              { -11429, 10, -4 },
              { -11671, 10, -4 },
              { 3571, 10, -4 },
              { 8571, 10, -4 },
              { 8571, 10, -4 },
              { -6429, 10, -4 },
              { 3571, 10, -4 },
              { 3571, 10, -4 },
              { 3571, 10, -4 },
              { 3571, 10, -4 },
              { 8571, 10, -4 },
              { -6429, 10, -4 },
              { -11776, 10, -4 },
              { -6637, 10, -4 },
              { 8917, 10, -4 },
              { 3779, 10, -4 },
              { -21429, 10, -4 },
              { 8571, 10, -4 },
              { -6704, 10, -4 },
              { -21671, 10, -4 },
              { -1179, 10, -4 },
              { -1179, 10, -4 },
              { 1332, 10, -3 },
              { 1332, 10, -3 },
              { 1332, 10, -3 },
              { 1332, 10, -3 },
              { -1179, 10, -4 },
              { -1179, 10, -4 },
              { -1179, 10, -4 },
              { -1179, 10, -4 },
              { -17976, 10, -4 },
              { 15117, 10, -4 },
              { 69, 10, -2 },
              { -21429, 10, -4 },
              { -27629, 10, -4 },
              { -21429, 10, -4 },
              { 3201, 10, -4 },
              { 11671, 10, -4 },
              { 1394, 10, -3 },
              { -1323, 10, -4 },
              { -3625, 10, -4 },
              { -12086, 10, -4 },
              { -21695, 10, -4 },
              { -27871, 10, -4 },
              { -21647, 10, -4 },
              { 21671, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                4,
                4,
                9,
                9,
                10,
                10,
                13,
                13,
                16,
                17,
                18
              },
              aid2 {
                9,
                15,
                10,
                16,
                14,
                18,
                14,
                15,
                17,
                19,
                19
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2011.12.21"
        },
        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 { 448, 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 1
      },
      {
        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 7
      },
      {
        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 '00000371E07B30000000000000000000000000000000000000003040
00000000000000810000001E00000800000C0CA1980632C0830006008802255250028208002122
00088800486CC80A2622C0D1D587700866C601D8D90790D0230E08000000040200001000000008
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-(dimethylamino)-3-hexoxy-4-hydroxy-1-methyl-quinolin-2-o
ne"
      },
      {
        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-(dimethylamino)-3-hexoxy-4-hydroxy-1-methyl-2-quinolinone"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "7-(dimethylamino)-3-hexoxy-4-hydroxy-1-methylquinolin-2-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-(dimethylamino)-3-hexoxy-4-hydroxy-1-methylquinolin-2-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-(dimethylamino)-3-hexoxy-1-methyl-4-oxidanyl-quinolin-2-
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-(dimethylamino)-3-hexoxy-4-hydroxy-1-methyl-carbostyril"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C18H26N2O3/c1-5-6-7-8-11-23-17-16(21)14-10-9-13(1
9(2)3)12-15(14)20(4)18(17)22/h9-10,12,21H,5-8,11H2,1-4H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "YKKMVYGVQYSLQN-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 { 35, 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 "318.19434270"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C18H26N2O3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "318.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CCCCCCOC1=C(C2=C(C=C(C=C2)N(C)C)N(C1=O)C)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CCCCCCOC1=C(C2=C(C=C(C=C2)N(C)C)N(C1=O)C)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 { 53, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "318.19434270"
      }
    },
    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
    }
  }
}