56218067
  -OEChem-04262411342D

 53 55  0     0  0  0  0  0  0999 V2000
    2.0000    4.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3301   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.2500    0.0000 N   0  0  0  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
    6.3301   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -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
    7.1962   -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
    6.3301    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.2500    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
    5.4641   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -6.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    6.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    6.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    6.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  9  1  0  0  0  0
  2 17  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  2  0  0  0  0
  3 27  1  0  0  0  0
  3 30  1  0  0  0  0
  6 18  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 18  1  0  0  0  0
 10 42  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
 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 43  1  0  0  0  0
 20 23  2  0  0  0  0
 20 44  1  0  0  0  0
 21 24  2  0  0  0  0
 21 26  1  0  0  0  0
 22 25  2  0  0  0  0
 22 45  1  0  0  0  0
 23 25  1  0  0  0  0
 23 46  1  0  0  0  0
 24 27  1  0  0  0  0
 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 28  2  0  0  0  0
 26 49  1  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
 28 50  1  0  0  0  0
 30 51  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56218067

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
792

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABkAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgYQQAAADQLB2CSyAYLAAAqIAiFSEHDCABAkDRAIiJkIBsgIIDKhlxGEIQhglgCIiYcYiACOBAAAgAAAAIAIAAEAAAABAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[[1-(benzenesulfonyl)-4-piperidyl]methyl]-4-chloro-3-methylsulfonyl-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[[1-(benzenesulfonyl)-4-piperidinyl]methyl]-4-chloro-3-methylsulfonylbenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-4-chloro-3-methylsulfonylbenzamide

> <PUBCHEM_IUPAC_NAME>
N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-4-chloro-3-methylsulfonylbenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-chloranyl-3-methylsulfonyl-N-[[1-(phenylsulfonyl)piperidin-4-yl]methyl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(1-besyl-4-piperidyl)methyl]-4-chloro-3-mesyl-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H23ClN2O5S2/c1-29(25,26)19-13-16(7-8-18(19)21)20(24)22-14-15-9-11-23(12-10-15)30(27,28)17-5-3-2-4-6-17/h2-8,13,15H,9-12,14H2,1H3,(H,22,24)

> <PUBCHEM_IUPAC_INCHIKEY>
JSKZVTXQEXHRMB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
470.0736919

> <PUBCHEM_MOLECULAR_FORMULA>
C20H23ClN2O5S2

> <PUBCHEM_MOLECULAR_WEIGHT>
471.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CS(=O)(=O)C1=C(C=CC(=C1)C(=O)NCC2CCN(CC2)S(=O)(=O)C3=CC=CC=C3)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CS(=O)(=O)C1=C(C=CC(=C1)C(=O)NCC2CCN(CC2)S(=O)(=O)C3=CC=CC=C3)Cl

> <PUBCHEM_CACTVS_TPSA>
117

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
470.0736919

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

$$$$