PC-Compounds ::= {
  {
    id {
      id cid 45479753
    },
    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,
        44,
        45,
        46,
        47,
        48,
        49,
        50
      },
      element {
        cl,
        f,
        f,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        c,
        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,
        2,
        3,
        4,
        5,
        5,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        18,
        19,
        20,
        21,
        22,
        22,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        28,
        28,
        29,
        29
      },
      aid2 {
        50,
        19,
        30,
        21,
        27,
        47,
        27,
        48,
        49,
        11,
        12,
        15,
        13,
        14,
        39,
        16,
        22,
        24,
        13,
        31,
        32,
        14,
        33,
        34,
        35,
        36,
        37,
        38,
        17,
        19,
        17,
        18,
        40,
        20,
        21,
        20,
        41,
        23,
        23,
        42,
        27,
        25,
        26,
        28,
        43,
        29,
        44,
        30,
        45,
        30,
        46
      },
      order {
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        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,
          44,
          45,
          46,
          47,
          48,
          49,
          50
        },
        conformers {
          {
            x {
              { 40037, 10, -4 },
              { 23422, 10, -4 },
              { 58723, 10, -4 },
              { 58723, 10, -4 },
              { 84704, 10, -4 },
              { 76044, 10, -4 },
              { 45037, 10, -4 },
              { 23422, 10, -4 },
              { 614, 10, -3 },
              { 58723, 10, -4 },
              { 14742, 10, -4 },
              { 2346, 10, -3 },
              { 6102, 10, -4 },
              { 1482, 10, -3 },
              { 32063, 10, -4 },
              { 50063, 10, -4 },
              { 41124, 10, -4 },
              { 50063, 10, -4 },
              { 32063, 10, -4 },
              { 41124, 10, -4 },
              { 58723, 10, -4 },
              { 67384, 10, -4 },
              { 67384, 10, -4 },
              { 58723, 10, -4 },
              { 67384, 10, -4 },
              { 50063, 10, -4 },
              { 76044, 10, -4 },
              { 67384, 10, -4 },
              { 50063, 10, -4 },
              { 58723, 10, -4 },
              { 1871, 10, -3 },
              { 10739, 10, -4 },
              { 25604, 10, -4 },
              { 29562, 10, -4 },
              { 3959, 10, -4 },
              { 0, 10, 0 },
              { 10853, 10, -4 },
              { 18823, 10, -4 },
              { 783, 10, -4 },
              { 41195, 10, -4 },
              { 41195, 10, -4 },
              { 72753, 10, -4 },
              { 72753, 10, -4 },
              { 44694, 10, -4 },
              { 72753, 10, -4 },
              { 44694, 10, -4 },
              { 90073, 10, -4 },
              { 50406, 10, -4 },
              { 39667, 10, -4 },
              { 50037, 10, -4 }
            },
            y {
              { 0, 10, 0 },
              { 85409, 10, -4 },
              { 25168, 10, -4 },
              { 95168, 10, -4 },
              { 80168, 10, -4 },
              { 95168, 10, -4 },
              { 115302, 10, -4 },
              { 64926, 10, -4 },
              { 5486, 10, -3 },
              { 65168, 10, -4 },
              { 69893, 10, -4 },
              { 54926, 10, -4 },
              { 6486, 10, -3 },
              { 49893, 10, -4 },
              { 6996, 10, -3 },
              { 70168, 10, -4 },
              { 64821, 10, -4 },
              { 80168, 10, -4 },
              { 80376, 10, -4 },
              { 85515, 10, -4 },
              { 85168, 10, -4 },
              { 70168, 10, -4 },
              { 80168, 10, -4 },
              { 55168, 10, -4 },
              { 50168, 10, -4 },
              { 50168, 10, -4 },
              { 85168, 10, -4 },
              { 40168, 10, -4 },
              { 40168, 10, -4 },
              { 35168, 10, -4 },
              { 74658, 10, -4 },
              { 74627, 10, -4 },
              { 49109, 10, -4 },
              { 56027, 10, -4 },
              { 70678, 10, -4 },
              { 63759, 10, -4 },
              { 45128, 10, -4 },
              { 45159, 10, -4 },
              { 51739, 10, -4 },
              { 58622, 10, -4 },
              { 91714, 10, -4 },
              { 67068, 10, -4 },
              { 53268, 10, -4 },
              { 53268, 10, -4 },
              { 37068, 10, -4 },
              { 37068, 10, -4 },
              { 83268, 10, -4 },
              { 118402, 10, -4 },
              { 118402, 10, -4 },
              { 0, 10, 0 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                10,
                10,
                15,
                15,
                16,
                16,
                18,
                18,
                19,
                21,
                22,
                24,
                24,
                25,
                26,
                28,
                29
              },
              aid2 {
                16,
                22,
                17,
                19,
                17,
                18,
                20,
                21,
                20,
                23,
                23,
                25,
                26,
                28,
                29,
                30,
                30
              }
            }
          }
        }
      }
    },
    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 { 645, 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 9
      },
      {
        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 4
      },
      {
        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 '00000371E07B39800400000000000000000000000000000000003C60
81000000000000814000001F00100800000C0CC1980C30C883C002008802A4D648008200002502
000888810864C808647EC8D5D194618864B000C8D9C798D9A39E08000000040200001000000008
040000000000000000'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 "6-fluoro-1-(4-fluorophenyl)-4-oxo-7-piperazin-1-yl-quinoli
ne-3-carboxylic acid;hydrate;hydrochloride"
      },
      {
        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 "6-fluoro-1-(4-fluorophenyl)-4-oxo-7-(1-piperazinyl)-3-quin
olinecarboxylic acid;hydrate;hydrochloride"
      },
      {
        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 "6-fluoro-1-(4-fluorophenyl)-4-oxo-7-piperazin-1-ylquinolin
e-3-carboxylic acid;hydrate;hydrochloride"
      },
      {
        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 "6-fluoro-1-(4-fluorophenyl)-4-oxo-7-piperazin-1-ylquinolin
e-3-carboxylic acid;hydrate;hydrochloride"
      },
      {
        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 "6-fluoranyl-1-(4-fluorophenyl)-4-oxidanylidene-7-piperazin
-1-yl-quinoline-3-carboxylic acid;hydrate;hydrochloride"
      },
      {
        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 "6-fluoro-1-(4-fluorophenyl)-4-keto-7-piperazino-quinoline-
3-carboxylic acid;hydrate;hydrochloride"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C20H17F2N3O3.ClH.H2O/c21-12-1-3-13(4-2-12)25-11-1
5(20(27)28)19(26)14-9-16(22)18(10-17(14)25)24-7-5-23-6-8-24;;/h1-4,9-11,23H,5-
8H2,(H,27,28);1H;1H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "TYXNYJHWEOUUIV-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "439.1110401"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C20H20ClF2N3O4"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "439.8"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1CN(CCN1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4=CC=C(C=C4)F)
F.O.Cl"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1CN(CCN1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4=CC=C(C=C4)F)
F.O.Cl"
      },
      {
        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 { 739, 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 "439.1110401"
      }
    },
    count {
      heavy-atom 30,
      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 3,
      tautomers -1
    }
  }
}