PC-Compounds ::= {
  {
    id {
      id cid 69713965
    },
    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
      },
      element {
        o,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        3,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18
      },
      aid2 {
        12,
        13,
        35,
        7,
        8,
        12,
        19,
        6,
        7,
        20,
        21,
        9,
        10,
        22,
        23,
        24,
        11,
        15,
        25,
        26,
        27,
        28,
        29,
        30,
        13,
        16,
        14,
        14,
        19,
        17,
        31,
        18,
        32,
        18,
        33,
        34
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        triple,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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,
          34,
          35
        },
        conformers {
          {
            x {
              { 63981, 10, -4 },
              { 4666, 10, -3 },
              { 4666, 10, -3 },
              { 72641, 10, -4 },
              { 55321, 10, -4 },
              { 55321, 10, -4 },
              { 4666, 10, -3 },
              { 38, 10, -1 },
              { 63981, 10, -4 },
              { 4666, 10, -3 },
              { 38, 10, -1 },
              { 55321, 10, -4 },
              { 4666, 10, -3 },
              { 55321, 10, -4 },
              { 29061, 10, -4 },
              { 29061, 10, -4 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 63981, 10, -4 },
              { 61426, 10, -4 },
              { 57441, 10, -4 },
              { 55321, 10, -4 },
              { 40555, 10, -4 },
              { 4454, 10, -3 },
              { 60881, 10, -4 },
              { 6935, 10, -3 },
              { 67081, 10, -4 },
              { 4356, 10, -3 },
              { 41291, 10, -4 },
              { 4976, 10, -3 },
              { 29132, 10, -4 },
              { 29132, 10, -4 },
              { 14643, 10, -4 },
              { 14643, 10, -4 },
              { 5203, 10, -3 }
            },
            y {
              { -155, 10, -3 },
              { 2845, 10, -3 },
              { -155, 10, -3 },
              { 2345, 10, -3 },
              { -1655, 10, -3 },
              { -2655, 10, -3 },
              { -1155, 10, -3 },
              { 345, 10, -3 },
              { -3155, 10, -3 },
              { -3155, 10, -3 },
              { 1345, 10, -3 },
              { 345, 10, -3 },
              { 1845, 10, -3 },
              { 1345, 10, -3 },
              { -1897, 10, -4 },
              { 18797, 10, -4 },
              { 3242, 10, -4 },
              { 13658, 10, -4 },
              { 1845, 10, -3 },
              { -17627, 10, -4 },
              { -10724, 10, -4 },
              { -3275, 10, -3 },
              { -10473, 10, -4 },
              { -17376, 10, -4 },
              { -36919, 10, -4 },
              { -3465, 10, -3 },
              { -26181, 10, -4 },
              { -26181, 10, -4 },
              { -3465, 10, -3 },
              { -36919, 10, -4 },
              { -8096, 10, -4 },
              { 24996, 10, -4 },
              { 121, 10, -4 },
              { 16779, 10, -4 },
              { 3155, 10, -3 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                3,
                3,
                8,
                8,
                11,
                11,
                12,
                13,
                15,
                16,
                17
              },
              aid2 {
                8,
                12,
                11,
                15,
                13,
                16,
                14,
                14,
                17,
                18,
                18
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2012.11.26"
        },
        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 { 444, 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 '00000371E07330000000000000000000000000000000000000003040
00000000000000810000001E00000800000D0CC1980432C083000200980625525000A200002122
00088801086CC808A622C0919184700866C601C8D90790C0200E00000000000200000000000000
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-hydroxy-1-isopentyl-2-oxo-quinoline-3-carbonitrile"
      },
      {
        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-hydroxy-1-(3-methylbutyl)-2-oxo-3-quinolinecarbonitrile"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "4-hydroxy-1-(3-methylbutyl)-2-oxoquinoline-3-carbonitrile"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "4-hydroxy-1-(3-methylbutyl)-2-oxoquinoline-3-carbonitrile"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "1-(3-methylbutyl)-4-oxidanyl-2-oxidanylidene-quinoline-3-c
arbonitrile"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "4-hydroxy-1-isoamyl-2-keto-quinoline-3-carbonitrile"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C15H16N2O2/c1-10(2)7-8-17-13-6-4-3-5-11(13)14(18)
12(9-16)15(17)19/h3-6,10,18H,7-8H2,1-2H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "CBKVZQPESHXGQE-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 { 3, 10, 0 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "256.121177757"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C15H16N2O2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "256.30"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CC(C)CCN1C2=CC=CC=C2C(=C(C1=O)C#N)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CC(C)CCN1C2=CC=CC=C2C(=C(C1=O)C#N)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 { 643, 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 "256.121177757"
      }
    },
    count {
      heavy-atom 19,
      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
    }
  }
}