PC-Compounds ::= {
  {
    id {
      id cid 3229
    },
    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
      },
      element {
        f,
        o,
        o,
        o,
        n,
        n,
        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,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        15,
        15,
        16,
        17,
        18,
        18,
        18,
        19,
        20,
        20,
        21,
        22,
        22,
        22
      },
      aid2 {
        16,
        19,
        23,
        40,
        23,
        9,
        10,
        13,
        11,
        12,
        32,
        14,
        18,
        20,
        13,
        14,
        11,
        24,
        25,
        12,
        26,
        27,
        28,
        29,
        30,
        31,
        16,
        15,
        17,
        19,
        17,
        33,
        22,
        34,
        35,
        21,
        21,
        36,
        23,
        37,
        38,
        39
      },
      order {
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 86651, 10, -4 },
              { 5135, 10, -3 },
              { 25369, 10, -4 },
              { 3403, 10, -3 },
              { 86651, 10, -4 },
              { 103933, 10, -4 },
              { 5135, 10, -3 },
              { 6895, 10, -3 },
              { 86613, 10, -4 },
              { 95331, 10, -4 },
              { 95254, 10, -4 },
              { 103972, 10, -4 },
              { 7801, 10, -3 },
              { 6001, 10, -3 },
              { 6001, 10, -3 },
              { 7801, 10, -3 },
              { 6895, 10, -3 },
              { 5135, 10, -3 },
              { 5135, 10, -3 },
              { 4269, 10, -3 },
              { 4269, 10, -3 },
              { 4269, 10, -3 },
              { 3403, 10, -3 },
              { 80511, 10, -4 },
              { 8447, 10, -3 },
              { 99334, 10, -4 },
              { 91364, 10, -4 },
              { 9125, 10, -3 },
              { 99221, 10, -4 },
              { 110073, 10, -4 },
              { 106115, 10, -4 },
              { 109291, 10, -4 },
              { 68878, 10, -4 },
              { 53471, 10, -4 },
              { 57456, 10, -4 },
              { 3732, 10, -3 },
              { 3959, 10, -3 },
              { 3732, 10, -3 },
              { 4579, 10, -3 },
              { 2, 10, 0 }
            },
            y {
              { 12879, 10, -4 },
              { 22637, 10, -4 },
              { 7637, 10, -4 },
              { 22637, 10, -4 },
              { -7604, 10, -4 },
              { -17671, 10, -4 },
              { -7363, 10, -4 },
              { -7709, 10, -4 },
              { -17604, 10, -4 },
              { -2638, 10, -4 },
              { -22637, 10, -4 },
              { -7671, 10, -4 },
              { -2571, 10, -4 },
              { -2363, 10, -4 },
              { 7637, 10, -4 },
              { 7846, 10, -4 },
              { 12984, 10, -4 },
              { -17363, 10, -4 },
              { 12637, 10, -4 },
              { -2363, 10, -4 },
              { 7637, 10, -4 },
              { -22363, 10, -4 },
              { 12637, 10, -4 },
              { -16504, 10, -4 },
              { -23422, 10, -4 },
              { 2097, 10, -4 },
              { 2127, 10, -4 },
              { -27372, 10, -4 },
              { -27402, 10, -4 },
              { -8771, 10, -4 },
              { -1853, 10, -4 },
              { -20792, 10, -4 },
              { 19184, 10, -4 },
              { -23189, 10, -4 },
              { -16286, 10, -4 },
              { -5463, 10, -4 },
              { -16993, 10, -4 },
              { -25463, 10, -4 },
              { -27732, 10, -4 },
              { 10737, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                7,
                7,
                8,
                8,
                13,
                14,
                15,
                15,
                16,
                19,
                20
              },
              aid2 {
                14,
                20,
                13,
                14,
                16,
                15,
                17,
                19,
                17,
                21,
                21
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.10.14"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 521, 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 "2021.10.14"
        },
        value ival 8
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value ival 2
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        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 "2021.10.14"
        },
        value binary '00000371E073B1000000000000000000000000000000000000002C58
80000000000000818000001F00100800000C04C19A0C33B893C81200A802A2F66C008280292500
200198A12844D88864FEC89C919461886CB002C8D9E798D9228E00000000000000000000000000
000000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "1-ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-1,8-naphthyridine-
3-carboxylic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "1-ethyl-6-fluoro-4-oxo-7-(1-piperazinyl)-1,8-naphthyridine
-3-carboxylic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "1-ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-1,8-naphthyridine-
3-carboxylic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "1-ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-1,8-naphthyridine-
3-carboxylic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "1-ethyl-6-fluoranyl-4-oxidanylidene-7-piperazin-1-yl-1,8-n
aphthyridine-3-carboxylic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "1-ethyl-6-fluoro-4-keto-7-piperazino-1,8-naphthyridine-3-c
arboxylic acid"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C15H17FN4O3/c1-2-19-8-10(15(22)23)12(21)9-7-11(16
)14(18-13(9)19)20-5-3-17-4-6-20/h7-8,17H,2-6H2,1H3,(H,22,23)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "IDYZIJYBMGIQMJ-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { -2, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "320.12846858"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C15H17FN4O3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "320.32"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CCN1C=C(C(=O)C2=CC(=C(N=C21)N3CCNCC3)F)C(=O)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CCN1C=C(C(=O)C2=CC(=C(N=C21)N3CCNCC3)F)C(=O)O"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 858, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "320.12846858"
      }
    },
    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
    }
  }
}