56260870
  -OEChem-05142409262D

 55 57  0     1  0  0  0  0  0999 V2000
    4.5981    3.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.2500    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.2500    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
    4.5981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7500    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
    4.5981    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -3.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -4.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -4.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -4.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728   -2.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742   -2.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742   -4.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728   -3.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841   -0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856   -1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181    4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1 27  1  0  0  0  0
  1 30  1  0  0  0  0
  2 18  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 44  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  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 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 17  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 45  1  0  0  0  0
 20 23  2  0  0  0  0
 20 46  1  0  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 24  2  0  0  0  0
 22 47  1  0  0  0  0
 23 24  1  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 28  1  0  0  0  0
 25 50  1  0  0  0  0
 26 29  2  0  0  0  0
 26 51  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 52  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
 30 55  1  0  0  0  0
M  CHG  2   5  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
56260870

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
696

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgQUAAAADCjB2ASywYPQQAqJAiVSU3DCAAAkChAoiJ0IZMoIYDKglZGUIQhglgCIyYcciACOEAAAQAAAAQAgAACAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(1-benzyl-2-piperidyl)methyl]-4-methylsulfonyl-3-nitro-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-methylsulfonyl-3-nitro-N-[[1-(phenylmethyl)-2-piperidinyl]methyl]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(1-benzylpiperidin-2-yl)methyl]-4-methylsulfonyl-3-nitrobenzamide

> <PUBCHEM_IUPAC_NAME>
N-[(1-benzylpiperidin-2-yl)methyl]-4-methylsulfonyl-3-nitrobenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-methylsulfonyl-3-nitro-N-[[1-(phenylmethyl)piperidin-2-yl]methyl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(1-benzyl-2-piperidyl)methyl]-4-mesyl-3-nitro-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H25N3O5S/c1-30(28,29)20-11-10-17(13-19(20)24(26)27)21(25)22-14-18-9-5-6-12-23(18)15-16-7-3-2-4-8-16/h2-4,7-8,10-11,13,18H,5-6,9,12,14-15H2,1H3,(H,22,25)

> <PUBCHEM_IUPAC_INCHIKEY>
WLMDHKVLGVLXRE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
431.15149208

> <PUBCHEM_MOLECULAR_FORMULA>
C21H25N3O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
431.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CS(=O)(=O)C1=C(C=C(C=C1)C(=O)NCC2CCCCN2CC3=CC=CC=C3)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CS(=O)(=O)C1=C(C=C(C=C1)C(=O)NCC2CCCCN2CC3=CC=CC=C3)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
121

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
431.15149208

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
10  15  3
17  19  8
17  20  8
19  22  8
20  23  8
21  25  8
21  26  8
22  24  8
23  24  8
25  28  8
26  29  8
27  28  8
27  29  8

$$$$