PC-Compounds ::= {
  {
    id {
      id cid 54713982
    },
    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
      },
      element {
        o,
        o,
        o,
        n,
        n,
        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,
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        12,
        13,
        13,
        15,
        15,
        16,
        17,
        17,
        17,
        18
      },
      aid2 {
        12,
        31,
        14,
        34,
        11,
        6,
        8,
        11,
        16,
        32,
        33,
        7,
        19,
        20,
        10,
        21,
        22,
        9,
        13,
        12,
        15,
        17,
        23,
        24,
        14,
        14,
        16,
        25,
        18,
        26,
        18,
        27,
        28,
        29,
        30
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 60682, 10, -4 },
              { 78003, 10, -4 },
              { 78003, 10, -4 },
              { 60682, 10, -4 },
              { 25381, 10, -4 },
              { 60682, 10, -4 },
              { 69343, 10, -4 },
              { 52022, 10, -4 },
              { 52022, 10, -4 },
              { 69343, 10, -4 },
              { 69343, 10, -4 },
              { 60682, 10, -4 },
              { 43083, 10, -4 },
              { 69343, 10, -4 },
              { 43083, 10, -4 },
              { 34022, 10, -4 },
              { 78003, 10, -4 },
              { 34022, 10, -4 },
              { 54577, 10, -4 },
              { 58562, 10, -4 },
              { 75449, 10, -4 },
              { 71463, 10, -4 },
              { 63237, 10, -4 },
              { 67222, 10, -4 },
              { 43154, 10, -4 },
              { 43154, 10, -4 },
              { 74903, 10, -4 },
              { 83372, 10, -4 },
              { 81103, 10, -4 },
              { 28665, 10, -4 },
              { 66052, 10, -4 },
              { 2, 10, 0 },
              { 25405, 10, -4 },
              { 83372, 10, -4 }
            },
            y {
              { 2845, 10, -3 },
              { 1845, 10, -3 },
              { -155, 10, -3 },
              { -155, 10, -3 },
              { -1792, 10, -4 },
              { -1155, 10, -3 },
              { -1655, 10, -3 },
              { 345, 10, -3 },
              { 1345, 10, -3 },
              { -2655, 10, -3 },
              { 345, 10, -3 },
              { 1845, 10, -3 },
              { -1897, 10, -4 },
              { 1345, 10, -3 },
              { 18797, 10, -4 },
              { 3242, 10, -4 },
              { -3155, 10, -3 },
              { 13658, 10, -4 },
              { -10473, 10, -4 },
              { -17376, 10, -4 },
              { -17627, 10, -4 },
              { -10724, 10, -4 },
              { -25473, 10, -4 },
              { -32376, 10, -4 },
              { -8096, 10, -4 },
              { 24996, 10, -4 },
              { -36919, 10, -4 },
              { -3465, 10, -3 },
              { -26181, 10, -4 },
              { 16779, 10, -4 },
              { 3155, 10, -3 },
              { 1288, 10, -4 },
              { -7991, 10, -4 },
              { 1535, 10, -3 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                4,
                4,
                8,
                8,
                9,
                9,
                11,
                12,
                13,
                15,
                16
              },
              aid2 {
                8,
                11,
                9,
                13,
                12,
                15,
                14,
                14,
                16,
                18,
                18
              }
            }
          }
        }
      }
    },
    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 { 367, 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 3
      },
      {
        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
00000000000000810000001E00100800000C0CC1980432C0834002008802255250028200002122
00088800486CC80A2622C0D1D184700866D601D8D90790D0210E08000000040200001000000008
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-amino-1-butyl-3,4-dihydroxy-quinolin-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 "7-amino-1-butyl-3,4-dihydroxy-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-amino-1-butyl-3,4-dihydroxyquinolin-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-amino-1-butyl-3,4-dihydroxyquinolin-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-azanyl-1-butyl-3,4-bis(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-amino-1-butyl-3,4-dihydroxy-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/C13H16N2O3/c1-2-3-6-15-10-7-8(14)4-5-9(10)11(16)1
2(17)13(15)18/h4-5,7,16-17H,2-3,6,14H2,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "XSPRSLAKFJILRO-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 { 13, 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 "248.11609238"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C13H16N2O3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "248.28"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CCCCN1C2=C(C=CC(=C2)N)C(=C(C1=O)O)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CCCCN1C2=C(C=CC(=C2)N)C(=C(C1=O)O)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 { 868, 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 "248.11609238"
      }
    },
    count {
      heavy-atom 18,
      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
    }
  }
}