70603524
  -OEChem-04232423112D

 56 53  0     0  0  0  0  0  0999 V2000
    5.4327    4.0611    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9628    5.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5609    3.5369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6949    5.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    4.7872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    7.3080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5942    7.0536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5942    9.5744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5942   12.0952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4327    2.0128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7045    1.0061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9628    2.0369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5648    2.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4366    1.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7007    2.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5725    0.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2968    2.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0968    2.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2029    2.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0968    3.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2968    3.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2029    4.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9628    1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9628    4.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8289    2.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8289    3.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8289    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6949    4.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9615    2.9859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1644    2.9828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6509    0.4310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0467    1.1228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4864    2.5879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0905    1.8961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1758    0.0330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9728    0.0361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1688    0.6940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2100    1.3823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2100    4.6916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3523    1.1446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7508    0.4543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3658    2.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5189    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3658    0.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1389    1.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0979    3.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    5.0972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    7.6180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1311    7.3636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0573    7.3636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1311    9.8844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0573    9.8844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1311   12.4052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0573   12.4052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 24  2  0  0  0  0
  3 28  1  0  0  0  0
  3 46  1  0  0  0  0
  4 28  2  0  0  0  0
  5 47  1  0  0  0  0
  5 48  1  0  0  0  0
  6 49  1  0  0  0  0
  6 50  1  0  0  0  0
  7 51  1  0  0  0  0
  7 52  1  0  0  0  0
  8 53  1  0  0  0  0
  8 54  1  0  0  0  0
  9 55  1  0  0  0  0
  9 56  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 17  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 37  1  0  0  0  0
 12 18  1  0  0  0  0
 12 23  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  2  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 38  1  0  0  0  0
 20 22  2  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 22 39  1  0  0  0  0
 23 27  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
 25 42  1  0  0  0  0
 26 28  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70603524

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
519

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7PQAAAAAAAAAAAAAAAAAAAAAAAAA8QIAAAAAAAACBAAAAHwAQCAAADAzBmAwyyIPAAgCIAqTWSACCAAAlAgAAiIEIZMgIZD7I1NGUYYhksADI2ceY2aOeCAAAAAQCAAAQAAAACAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-quinoline-3-carboxylic acid;pentahydrate

> <PUBCHEM_IUPAC_CAS_NAME>
1-ethyl-6-fluoro-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic acid;pentahydrate

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;pentahydrate

> <PUBCHEM_IUPAC_NAME>
1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;pentahydrate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-ethyl-6-fluoranyl-4-oxidanylidene-7-piperazin-1-yl-quinoline-3-carboxylic acid;pentahydrate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-ethyl-6-fluoro-4-keto-7-piperazino-quinoline-3-carboxylic acid;pentahydrate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H18FN3O3.5H2O/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20;;;;;/h7-9,18H,2-6H2,1H3,(H,22,23);5*1H2

> <PUBCHEM_IUPAC_INCHIKEY>
VVAFWLUCSSDOBH-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
409.18604302

> <PUBCHEM_MOLECULAR_FORMULA>
C16H28FN3O8

> <PUBCHEM_MOLECULAR_WEIGHT>
409.41

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCNCC3)F)C(=O)O.O.O.O.O.O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCNCC3)F)C(=O)O.O.O.O.O.O

> <PUBCHEM_CACTVS_TPSA>
77.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
409.18604302

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
6

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  18  8
12  25  8
17  19  8
17  21  8
18  19  8
18  20  8
20  22  8
20  24  8
21  22  8
24  26  8
25  26  8

$$$$