56085118
  -OEChem-05062404412D

 48 50  0     0  0  0  0  0  0999 V2000
    7.1962    4.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1962    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162    5.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762    5.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1 22  1  0  0  0  0
  1 28  1  0  0  0  0
  2 29  1  0  0  0  0
  3 31  1  0  0  0  0
  4 17  2  0  0  0  0
  5 18  2  0  0  0  0
  8 12  1  0  0  0  0
  9 12  2  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 18  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 23  2  0  0  0  0
 20 26  2  0  0  0  0
 20 27  1  0  0  0  0
 21 22  2  0  0  0  0
 21 40  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 23 41  1  0  0  0  0
 24 25  2  0  0  0  0
 25 42  1  0  0  0  0
 26 29  1  0  0  0  0
 26 43  1  0  0  0  0
 27 30  2  0  0  0  0
 27 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
 30 48  1  0  0  0  0
M  CHG  2   8  -1  12   1
M  END
> <PUBCHEM_COMPOUND_CID>
56085118

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
806

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OYBAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHwQEAAAADAjB2AyywYMQQAqJAiVSU3DCAAAkChAoiBkIZMoIYDKglZGUIQxghgCIyYcciACOAAAAwCAAAAAAAAGAQAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3,4-difluorophenyl)-[4-(3-methylsulfonyl-5-nitro-benzoyl)piperazin-1-yl]methanone

> <PUBCHEM_IUPAC_CAS_NAME>
(3,4-difluorophenyl)-[4-[(3-methylsulfonyl-5-nitrophenyl)-oxomethyl]-1-piperazinyl]methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3,4-difluorophenyl)-[4-(3-methylsulfonyl-5-nitrobenzoyl)piperazin-1-yl]methanone

> <PUBCHEM_IUPAC_NAME>
(3,4-difluorophenyl)-[4-(3-methylsulfonyl-5-nitrobenzoyl)piperazin-1-yl]methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[3,4-bis(fluoranyl)phenyl]-[4-(3-methylsulfonyl-5-nitro-phenyl)carbonylpiperazin-1-yl]methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3,4-difluorophenyl)-[4-(3-mesyl-5-nitro-benzoyl)piperazino]methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H17F2N3O6S/c1-31(29,30)15-9-13(8-14(11-15)24(27)28)19(26)23-6-4-22(5-7-23)18(25)12-2-3-16(20)17(21)10-12/h2-3,8-11H,4-7H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
UOGDPLUJLRXPAZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
453.08061277

> <PUBCHEM_MOLECULAR_FORMULA>
C19H17F2N3O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
453.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CS(=O)(=O)C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)N2CCN(CC2)C(=O)C3=CC(=C(C=C3)F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CS(=O)(=O)C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)N2CCN(CC2)C(=O)C3=CC(=C(C=C3)F)F

> <PUBCHEM_CACTVS_TPSA>
129

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
453.08061277

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
19  21  8
19  23  8
20  26  8
20  27  8
21  22  8
22  25  8
23  24  8
24  25  8
26  29  8
27  30  8
29  31  8
30  31  8

$$$$