PC-Compounds ::= {
  {
    id {
      id cid 644559
    },
    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
      },
      element {
        o,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        12,
        12,
        13,
        13,
        14,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        19
      },
      aid2 {
        15,
        19,
        7,
        8,
        25,
        6,
        7,
        20,
        6,
        9,
        13,
        10,
        11,
        15,
        21,
        22,
        11,
        23,
        12,
        24,
        20,
        14,
        16,
        14,
        26,
        27,
        17,
        28,
        29,
        30,
        18,
        31,
        19,
        32,
        33
      },
      order {
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        triple,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 82327, 10, -4 },
              { 72622, 10, -4 },
              { 55301, 10, -4 },
              { 81282, 10, -4 },
              { 46641, 10, -4 },
              { 46641, 10, -4 },
              { 63961, 10, -4 },
              { 72622, 10, -4 },
              { 55301, 10, -4 },
              { 37702, 10, -4 },
              { 63961, 10, -4 },
              { 28641, 10, -4 },
              { 37702, 10, -4 },
              { 28641, 10, -4 },
              { 81282, 10, -4 },
              { 2, 10, 0 },
              { 90418, 10, -4 },
              { 97109, 10, -4 },
              { 92109, 10, -4 },
              { 72622, 10, -4 },
              { 66516, 10, -4 },
              { 70501, 10, -4 },
              { 55301, 10, -4 },
              { 37773, 10, -4 },
              { 77991, 10, -4 },
              { 37773, 10, -4 },
              { 23284, 10, -4 },
              { 16879, 10, -4 },
              { 14643, 10, -4 },
              { 23121, 10, -4 },
              { 91706, 10, -4 },
              { 103275, 10, -4 },
              { 94631, 10, -4 }
            },
            y {
              { -23933, 10, -4 },
              { 1012, 10, -4 },
              { 1012, 10, -4 },
              { 26012, 10, -4 },
              { 16012, 10, -4 },
              { 6012, 10, -4 },
              { 6012, 10, -4 },
              { -8988, 10, -4 },
              { 21012, 10, -4 },
              { 666, 10, -4 },
              { 16012, 10, -4 },
              { 5804, 10, -4 },
              { 21359, 10, -4 },
              { 1622, 10, -3 },
              { -13988, 10, -4 },
              { 771, 10, -4 },
              { -992, 10, -3 },
              { -17352, 10, -4 },
              { -26012, 10, -4 },
              { 21012, 10, -4 },
              { -7911, 10, -4 },
              { -14814, 10, -4 },
              { 27212, 10, -4 },
              { -5534, 10, -4 },
              { 4112, 10, -4 },
              { 27558, 10, -4 },
              { 19341, 10, -4 },
              { 6128, 10, -4 },
              { -235, 10, -3 },
              { -4587, 10, -4 },
              { -3856, 10, -4 },
              { -16704, 10, -4 },
              { -31676, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                3,
                3,
                5,
                5,
                5,
                6,
                7,
                9,
                10,
                12,
                13,
                15,
                17,
                18
              },
              aid2 {
                15,
                19,
                6,
                7,
                6,
                9,
                13,
                10,
                11,
                11,
                12,
                14,
                14,
                17,
                18,
                19
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.05.07"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 377, 10, 0 }
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Acceptor",
          datatype uint,
          implementation "E_NHACCEPTORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value ival 4
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value ival 1
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value ival 3
      },
      {
        urn {
          label "Fingerprint",
          name "SubStructure Keys",
          datatype fingerprint,
          parameters "extended 2",
          implementation "E_SCREEN",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value binary '00000371C07B20000000000000000000000000000001200000003C40
00000000000000B1FC00001E00100000000C0CE19E0633F4F2C81440B807AE72E400A288292522
200998A1BE6CD88EA6F2C4BDBB873928ECC013D8E9AF9891C20E40000040000200008000008000
040000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "2-(2-furylmethylamino)-7-methyl-quinoline-3-carbonitrile"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "2-(2-furanylmethylamino)-7-methyl-3-quinolinecarbonitrile"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "2-(furan-2-ylmethylamino)-7-methylquinoline-3-carbonitrile"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "2-(furan-2-ylmethylamino)-7-methylquinoline-3-carbonitrile"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "2-(furan-2-ylmethylamino)-7-methyl-quinoline-3-carbonitrile"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "2-(2-furfurylamino)-7-methyl-quinoline-3-carbonitrile"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C16H13N3O/c1-11-4-5-12-8-13(9-17)16(19-15(12)7-11
)18-10-14-3-2-6-20-14/h2-8H,10H2,1H3,(H,18,19)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "XRCYDXSFQHJZGX-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.05.07"
        },
        value fval { 37, 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 "263.105862047"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C16H13N3O"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "263.29"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=CC2=NC(=C(C=C2C=C1)C#N)NCC3=CC=CO3"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=CC2=NC(=C(C=C2C=C1)C#N)NCC3=CC=CO3"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 618, 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 "263.105862047"
      }
    },
    count {
      heavy-atom 20,
      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
    }
  }
}