PC-Compounds ::= {
  {
    id {
      id cid 70487249
    },
    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
      },
      element {
        cl,
        o,
        o,
        o,
        n,
        n,
        n,
        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,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        21,
        21,
        22,
        23,
        23,
        23
      },
      aid2 {
        46,
        20,
        24,
        45,
        24,
        8,
        9,
        10,
        11,
        12,
        33,
        14,
        19,
        21,
        11,
        25,
        26,
        12,
        27,
        28,
        13,
        16,
        29,
        30,
        31,
        32,
        14,
        18,
        15,
        17,
        20,
        17,
        34,
        35,
        36,
        37,
        38,
        23,
        39,
        40,
        22,
        22,
        41,
        24,
        42,
        43,
        44
      },
      order {
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        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,
          41,
          42,
          43,
          44,
          45,
          46
        },
        conformers {
          {
            x {
              { 40037, 10, -4 },
              { 58723, 10, -4 },
              { 84704, 10, -4 },
              { 76044, 10, -4 },
              { 23422, 10, -4 },
              { 614, 10, -3 },
              { 58723, 10, -4 },
              { 14742, 10, -4 },
              { 2346, 10, -3 },
              { 32063, 10, -4 },
              { 6102, 10, -4 },
              { 1482, 10, -3 },
              { 41124, 10, -4 },
              { 50063, 10, -4 },
              { 50063, 10, -4 },
              { 32063, 10, -4 },
              { 41124, 10, -4 },
              { 41239, 10, -4 },
              { 58723, 10, -4 },
              { 58723, 10, -4 },
              { 67384, 10, -4 },
              { 67384, 10, -4 },
              { 67384, 10, -4 },
              { 76044, 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 },
              { 26706, 10, -4 },
              { 41195, 10, -4 },
              { 3504, 10, -3 },
              { 41311, 10, -4 },
              { 47439, 10, -4 },
              { 52617, 10, -4 },
              { 56603, 10, -4 },
              { 72753, 10, -4 },
              { 64284, 10, -4 },
              { 72753, 10, -4 },
              { 70484, 10, -4 },
              { 90073, 10, -4 },
              { 50037, 10, -4 }
            },
            y {
              { 0, 10, 0 },
              { 75578, 10, -4 },
              { 60578, 10, -4 },
              { 75578, 10, -4 },
              { 45336, 10, -4 },
              { 35269, 10, -4 },
              { 45578, 10, -4 },
              { 50303, 10, -4 },
              { 35336, 10, -4 },
              { 50369, 10, -4 },
              { 45269, 10, -4 },
              { 30303, 10, -4 },
              { 45231, 10, -4 },
              { 50578, 10, -4 },
              { 60578, 10, -4 },
              { 60786, 10, -4 },
              { 65924, 10, -4 },
              { 35232, 10, -4 },
              { 35578, 10, -4 },
              { 65578, 10, -4 },
              { 50578, 10, -4 },
              { 60578, 10, -4 },
              { 30578, 10, -4 },
              { 65578, 10, -4 },
              { 55067, 10, -4 },
              { 55037, 10, -4 },
              { 29518, 10, -4 },
              { 36436, 10, -4 },
              { 51087, 10, -4 },
              { 44169, 10, -4 },
              { 25538, 10, -4 },
              { 25569, 10, -4 },
              { 32149, 10, -4 },
              { 63906, 10, -4 },
              { 72124, 10, -4 },
              { 3516, 10, -3 },
              { 29032, 10, -4 },
              { 35303, 10, -4 },
              { 36654, 10, -4 },
              { 29751, 10, -4 },
              { 47478, 10, -4 },
              { 25208, 10, -4 },
              { 27478, 10, -4 },
              { 35947, 10, -4 },
              { 63678, 10, -4 },
              { 0, 10, 0 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                7,
                7,
                10,
                10,
                13,
                14,
                15,
                15,
                16,
                20,
                21
              },
              aid2 {
                14,
                21,
                13,
                16,
                14,
                15,
                17,
                20,
                17,
                22,
                22
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2019.01.04"
        },
        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 { 513, 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 6
      },
      {
        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 '00000371E07B30000400000000000000000000000000000000003C40
80000000000000810000001E00100800000C0CC1980432C883C002008802A4D648008200002502
000888810864C808643EC8D4D194618864B000C8D9C798D9E39E08000200040200001000040008
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 "1-ethyl-8-methyl-4-oxo-7-piperazin-1-yl-quinoline-3-carbox
ylic acid;hydrochloride"
      },
      {
        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 "1-ethyl-8-methyl-4-oxo-7-(1-piperazinyl)-3-quinolinecarbox
ylic acid;hydrochloride"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "1-ethyl-8-methyl-4-oxo-7-piperazin-1-ylquinoline-3-carboxy
lic acid;hydrochloride"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "1-ethyl-8-methyl-4-oxo-7-piperazin-1-ylquinoline-3-carboxy
lic acid;hydrochloride"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "1-ethyl-8-methyl-4-oxidanylidene-7-piperazin-1-yl-quinolin
e-3-carboxylic acid;hydrochloride"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "1-ethyl-4-keto-8-methyl-7-piperazino-quinoline-3-carboxyli
c acid;hydrochloride"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C17H21N3O3.ClH/c1-3-19-10-13(17(22)23)16(21)12-4-
5-14(11(2)15(12)19)20-8-6-18-7-9-20;/h4-5,10,18H,3,6-9H2,1-2H3,(H,22,23);1H"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "TXTIFHFKBDUMRI-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "351.1349693"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C17H22ClN3O3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "351.8"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CCN1C=C(C(=O)C2=C1C(=C(C=C2)N3CCNCC3)C)C(=O)O.Cl"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CCN1C=C(C(=O)C2=C1C(=C(C=C2)N3CCNCC3)C)C(=O)O.Cl"
      },
      {
        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 { 729, 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 "351.1349693"
      }
    },
    count {
      heavy-atom 24,
      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 2,
      tautomers -1
    }
  }
}