646415
  -OEChem-04192420532D

 49 51  0     0  0  0  0  0  0999 V2000
    6.3243    1.7912    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359   -2.7671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8544    2.7671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4525    1.2671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5865    2.7671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3243   -0.2571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -1.2638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8544   -0.2329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4564    0.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3282   -1.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923   -0.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1884    0.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0945   -0.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9884    0.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1884    1.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9884    1.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0945    1.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -1.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8544   -1.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8544    1.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7205    0.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7205    1.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7205   -1.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5865    1.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    0.7161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0560    0.7130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5425   -1.8389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9383   -1.1471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3780    0.3180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9821   -0.3738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0674   -2.2369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8644   -2.2338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1016   -0.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1016    2.4217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2608   -0.7939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4637   -0.7970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2439   -1.1253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6424   -1.8155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2574   -0.0429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -1.2380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.0858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -2.3095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4105   -2.2699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2574   -2.0429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0305   -1.1960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9895    1.5771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 16  2  0  0  0  0
  3 22  2  0  0  0  0
  4 27  1  0  0  0  0
  4 49  1  0  0  0  0
  5 27  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
  8 15  1  0  0  0  0
  8 21  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  2  0  0  0  0
 14 15  2  0  0  0  0
 14 36  1  0  0  0  0
 15 18  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 18 22  1  0  0  0  0
 19 37  1  0  0  0  0
 20 25  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 26  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
 23 42  1  0  0  0  0
 24 27  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
646415

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
645

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OQAAAAAAAAAAAAAAAAAAAAAAAAA8QIAAAAAAAACBAAAAHwAACAAADAzBmAwyyIMAAgCIAqXWWACCAAAlAgAAiAEIZMgIZD7I1NGUYYhkpgDI2ceY2aOeCAAAAAQCAAAQAAAACAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-ethyl-6-fluoro-4-oxo-7-(4-propanoylpiperazin-1-yl)quinoline-3-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
1-ethyl-6-fluoro-4-oxo-7-[4-(1-oxopropyl)-1-piperazinyl]-3-quinolinecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-ethyl-6-fluoro-4-oxo-7-(4-propanoylpiperazin-1-yl)quinoline-3-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
1-ethyl-6-fluoro-4-oxo-7-(4-propanoylpiperazin-1-yl)quinoline-3-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-ethyl-6-fluoranyl-4-oxidanylidene-7-(4-propanoylpiperazin-1-yl)quinoline-3-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-ethyl-6-fluoro-4-keto-7-(4-propionylpiperazino)quinoline-3-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H22FN3O4/c1-3-17(24)23-7-5-22(6-8-23)16-10-15-12(9-14(16)20)18(25)13(19(26)27)11-21(15)4-2/h9-11H,3-8H2,1-2H3,(H,26,27)

> <PUBCHEM_IUPAC_INCHIKEY>
DENWJGKPZTWWGM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.6

> <PUBCHEM_EXACT_MASS>
375.15943435

> <PUBCHEM_MOLECULAR_FORMULA>
C19H22FN3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
375.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=O)N1CCN(CC1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)CC)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(=O)N1CCN(CC1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)CC)F

> <PUBCHEM_CACTVS_TPSA>
81.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
375.15943435

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  14  8
13  17  8
14  15  8
15  18  8
17  19  8
18  19  8
18  22  8
22  24  8
23  24  8
8  15  8
8  23  8

$$$$