55342790
  -OEChem-04262409452D

 55 58  0     0  0  0  0  0  0999 V2000
    9.7942    0.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.7500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.7500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 20  2  0  0  0  0
  3  8  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 20  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 21  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 17  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 19  2  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  2  0  0  0  0
 22 25  2  0  0  0  0
 22 49  1  0  0  0  0
 23 24  2  0  0  0  0
 23 50  1  0  0  0  0
 24 25  1  0  0  0  0
 25 51  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 52  1  0  0  0  0
 28 30  1  0  0  0  0
 28 53  1  0  0  0  0
 29 30  2  0  0  0  0
 29 54  1  0  0  0  0
 30 55  1  0  0  0  0
M  CHG  2   3  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
55342790

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
602

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sQAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAAABQAAAHwAEAAAADAjBmAwwwIMQQACJAiVSUwCCAAAlAgAoiAEIZMoIYDrA1ZGUIYhghgDIyccciACOAACAQAACAAAAAQCAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[4-(2-fluorophenyl)piperazin-1-yl]-[5-nitro-2-(1-piperidyl)phenyl]methanone

> <PUBCHEM_IUPAC_CAS_NAME>
[4-(2-fluorophenyl)-1-piperazinyl]-[5-nitro-2-(1-piperidinyl)phenyl]methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
[4-(2-fluorophenyl)piperazin-1-yl]-(5-nitro-2-piperidin-1-ylphenyl)methanone

> <PUBCHEM_IUPAC_NAME>
[4-(2-fluorophenyl)piperazin-1-yl]-(5-nitro-2-piperidin-1-ylphenyl)methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[4-(2-fluorophenyl)piperazin-1-yl]-(5-nitro-2-piperidin-1-yl-phenyl)methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4-(2-fluorophenyl)piperazino]-(5-nitro-2-piperidino-phenyl)methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H25FN4O3/c23-19-6-2-3-7-21(19)25-12-14-26(15-13-25)22(28)18-16-17(27(29)30)8-9-20(18)24-10-4-1-5-11-24/h2-3,6-9,16H,1,4-5,10-15H2

> <PUBCHEM_IUPAC_INCHIKEY>
OVGQRXOEHMMGEN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
412.19106883

> <PUBCHEM_MOLECULAR_FORMULA>
C22H25FN4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
412.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCN(CC1)C2=C(C=C(C=C2)[N+](=O)[O-])C(=O)N3CCN(CC3)C4=CC=CC=C4F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCN(CC1)C2=C(C=C(C=C2)[N+](=O)[O-])C(=O)N3CCN(CC3)C4=CC=CC=C4F

> <PUBCHEM_CACTVS_TPSA>
72.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
412.19106883

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
18  19  8
18  22  8
19  23  8
21  26  8
21  27  8
22  25  8
23  24  8
24  25  8
26  28  8
27  29  8
28  30  8
29  30  8

$$$$