3594855
  -OEChem-05102419012D

 50 52  0     0  0  0  0  0  0999 V2000
    4.5981    1.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -4.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -5.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -5.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -3.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -2.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -4.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -5.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -2.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -2.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522   -5.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722   -4.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1 19  1  0  0  0  0
  1 24  1  0  0  0  0
  2 26  1  0  0  0  0
  3 28  1  0  0  0  0
  4 17  2  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 17  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 22  1  0  0  0  0
 20 43  1  0  0  0  0
 21 23  2  0  0  0  0
 21 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 25  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 29  1  0  0  0  0
 27 28  2  0  0  0  0
 27 48  1  0  0  0  0
 28 30  1  0  0  0  0
 29 30  2  0  0  0  0
 29 49  1  0  0  0  0
 30 50  1  0  0  0  0
M  CHG  2   7  -1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
3594855

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
731

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OYBAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHwQEAAAADQjF2AyywYMQQAqJAiVSU3DCAAAkChAoiB0IZMoIIDKglZGEIQhghgCoyYcciACOEAAAQAAAAQAgAACAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[4-[(2,5-difluorophenyl)methylsulfonyl]-3-nitro-phenyl]-(4-methyl-1-piperidyl)methanone

> <PUBCHEM_IUPAC_CAS_NAME>
[4-[(2,5-difluorophenyl)methylsulfonyl]-3-nitrophenyl]-(4-methyl-1-piperidinyl)methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
[4-[(2,5-difluorophenyl)methylsulfonyl]-3-nitrophenyl]-(4-methylpiperidin-1-yl)methanone

> <PUBCHEM_IUPAC_NAME>
[4-[(2,5-difluorophenyl)methylsulfonyl]-3-nitrophenyl]-(4-methylpiperidin-1-yl)methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[4-[[2,5-bis(fluoranyl)phenyl]methylsulfonyl]-3-nitro-phenyl]-(4-methylpiperidin-1-yl)methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4-(2,5-difluorobenzyl)sulfonyl-3-nitro-phenyl]-(4-methylpiperidino)methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H20F2N2O5S/c1-13-6-8-23(9-7-13)20(25)14-2-5-19(18(11-14)24(26)27)30(28,29)12-15-10-16(21)3-4-17(15)22/h2-5,10-11,13H,6-9,12H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
GRSLGUOGJIFECH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
438.10609924

> <PUBCHEM_MOLECULAR_FORMULA>
C20H20F2N2O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
438.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCN(CC1)C(=O)C2=CC(=C(C=C2)S(=O)(=O)CC3=C(C=CC(=C3)F)F)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCN(CC1)C(=O)C2=CC(=C(C=C2)S(=O)(=O)CC3=C(C=CC(=C3)F)F)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
109

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
438.10609924

> <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  20  8
18  21  8
19  22  8
19  23  8
20  22  8
21  23  8
25  26  8
25  27  8
26  29  8
27  28  8
28  30  8
29  30  8

$$$$