PC-Compounds ::= {
  {
    id {
      id cid 54707812
    },
    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
      },
      element {
        o,
        o,
        n,
        n,
        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,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        19,
        20,
        20,
        21,
        22,
        22,
        22,
        23,
        23,
        23
      },
      aid2 {
        9,
        37,
        10,
        7,
        10,
        16,
        17,
        22,
        23,
        6,
        9,
        10,
        11,
        24,
        25,
        8,
        12,
        9,
        13,
        14,
        15,
        20,
        26,
        21,
        27,
        18,
        28,
        19,
        29,
        30,
        31,
        32,
        18,
        19,
        33,
        34,
        21,
        35,
        36,
        38,
        39,
        40,
        41,
        42,
        43
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 4666, 10, -3 },
              { 63981, 10, -4 },
              { 4666, 10, -3 },
              { 98622, 10, -4 },
              { 55321, 10, -4 },
              { 63981, 10, -4 },
              { 38, 10, -1 },
              { 38, 10, -1 },
              { 4666, 10, -3 },
              { 55321, 10, -4 },
              { 72641, 10, -4 },
              { 29061, 10, -4 },
              { 29061, 10, -4 },
              { 72641, 10, -4 },
              { 81301, 10, -4 },
              { 4666, 10, -3 },
              { 89962, 10, -4 },
              { 81301, 10, -4 },
              { 89962, 10, -4 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 107282, 10, -4 },
              { 98622, 10, -4 },
              { 67966, 10, -4 },
              { 59996, 10, -4 },
              { 29132, 10, -4 },
              { 29132, 10, -4 },
              { 67272, 10, -4 },
              { 81301, 10, -4 },
              { 4046, 10, -3 },
              { 4666, 10, -3 },
              { 5286, 10, -3 },
              { 81301, 10, -4 },
              { 95331, 10, -4 },
              { 14643, 10, -4 },
              { 14643, 10, -4 },
              { 41291, 10, -4 },
              { 110382, 10, -4 },
              { 112651, 10, -4 },
              { 104182, 10, -4 },
              { 92422, 10, -4 },
              { 98622, 10, -4 },
              { 104822, 10, -4 }
            },
            y {
              { 1845, 10, -3 },
              { -1155, 10, -3 },
              { -1155, 10, -3 },
              { -1155, 10, -3 },
              { 345, 10, -3 },
              { 845, 10, -3 },
              { -655, 10, -3 },
              { 345, 10, -3 },
              { 845, 10, -3 },
              { -655, 10, -3 },
              { 345, 10, -3 },
              { -11897, 10, -4 },
              { 8797, 10, -4 },
              { -655, 10, -3 },
              { 845, 10, -3 },
              { -2155, 10, -3 },
              { -655, 10, -3 },
              { -1155, 10, -3 },
              { 345, 10, -3 },
              { -6758, 10, -4 },
              { 3658, 10, -4 },
              { -655, 10, -3 },
              { -2155, 10, -3 },
              { 132, 10, -2 },
              { 132, 10, -2 },
              { -18096, 10, -4 },
              { 14996, 10, -4 },
              { -965, 10, -3 },
              { 1465, 10, -3 },
              { -2155, 10, -3 },
              { -2775, 10, -3 },
              { -2155, 10, -3 },
              { -1775, 10, -3 },
              { 655, 10, -3 },
              { -9879, 10, -4 },
              { 6779, 10, -4 },
              { 2155, 10, -3 },
              { -11919, 10, -4 },
              { -345, 10, -3 },
              { -1181, 10, -4 },
              { -2155, 10, -3 },
              { -2775, 10, -3 },
              { -2155, 10, -3 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                3,
                3,
                5,
                5,
                7,
                7,
                8,
                8,
                11,
                11,
                12,
                13,
                14,
                15,
                17,
                17,
                20
              },
              aid2 {
                7,
                10,
                9,
                10,
                8,
                12,
                9,
                13,
                14,
                15,
                20,
                21,
                18,
                19,
                18,
                19,
                21
              }
            }
          }
        }
      }
    },
    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 { 478, 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 3
      },
      {
        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 3
      },
      {
        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 '00000371E07B30000000000000000000000000000000000000003060
80000000000000814000001E00000800000C0C81980432C0830002008802255250008200002122
00088801086CC8082632C0919184700866C601C8D90798C8A08E08000000000200001000000000
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 "3-[[4-(dimethylamino)phenyl]methyl]-4-hydroxy-1-methyl-qui
nolin-2-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 "3-[[4-(dimethylamino)phenyl]methyl]-4-hydroxy-1-methyl-2-q
uinolinone"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "3-[[4-(dimethylamino)phenyl]methyl]-4-hydroxy-1-methylquin
olin-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 "3-[[4-(dimethylamino)phenyl]methyl]-4-hydroxy-1-methylquin
olin-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 "3-[[4-(dimethylamino)phenyl]methyl]-1-methyl-4-oxidanyl-qu
inolin-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 "3-[4-(dimethylamino)benzyl]-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/C19H20N2O2/c1-20(2)14-10-8-13(9-11-14)12-16-18(22
)15-6-4-5-7-17(15)21(3)19(16)23/h4-11,22H,12H2,1-3H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "AQMFDIMVWHAPDE-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 { 29, 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 "308.152477885"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C19H20N2O2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "308.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CN1C2=CC=CC=C2C(=C(C1=O)CC3=CC=C(C=C3)N(C)C)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CN1C2=CC=CC=C2C(=C(C1=O)CC3=CC=C(C=C3)N(C)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 { 438, 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 "308.152477885"
      }
    },
    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
    }
  }
}