3229
  -OEChem-04252423022D

 40 42  0     0  0  0  0  0  0999 V2000
    8.6651    1.2879    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.2637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.7637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.2637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6651   -0.7604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3933   -1.7671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.7363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8950   -0.7709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6613   -1.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -0.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5254   -2.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3972   -0.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8950    1.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0511   -1.6504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4470   -2.3422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9334    0.2097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1364    0.2127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1250   -2.7372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9221   -2.7402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0073   -0.8771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6115   -0.1853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9291   -2.0792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8878    1.9184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471   -2.3189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456   -1.6286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590   -1.6993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5790   -2.7732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 19  2  0  0  0  0
  3 23  1  0  0  0  0
  3 40  1  0  0  0  0
  4 23  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 32  1  0  0  0  0
  7 14  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 16  2  0  0  0  0
 14 15  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 33  1  0  0  0  0
 18 22  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 20 36  1  0  0  0  0
 21 23  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3229

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
521

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzsQAAAAAAAAAAAAAAAAAAAAAAAAAsWIAAAAAAAACBgAAAHwAQCAAADATBmgwzuJPIEgCoAqL2bACCgCklACABmKEoRNiIZP7InJGUYYhssALI2eeY2SKOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-1,8-naphthyridine-3-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
1-ethyl-6-fluoro-4-oxo-7-(1-piperazinyl)-1,8-naphthyridine-3-carboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-1,8-naphthyridine-3-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
1-ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-1,8-naphthyridine-3-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-ethyl-6-fluoranyl-4-oxidanylidene-7-piperazin-1-yl-1,8-naphthyridine-3-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-ethyl-6-fluoro-4-keto-7-piperazino-1,8-naphthyridine-3-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
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)

> <PUBCHEM_IUPAC_INCHIKEY>
IDYZIJYBMGIQMJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-0.2

> <PUBCHEM_EXACT_MASS>
320.12846858

> <PUBCHEM_MOLECULAR_FORMULA>
C15H17FN4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
320.32

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

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

> <PUBCHEM_CACTVS_TPSA>
85.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
320.12846858

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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  16  8
14  15  8
15  17  8
15  19  8
16  17  8
19  21  8
20  21  8
7  14  8
7  20  8
8  13  8
8  14  8

$$$$