56466132
  -OEChem-04252410012D

 55 57  0     1  0  0  0  0  0999 V2000
    2.0000    2.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.2500    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
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    9.7942   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3301   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.7500    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
    5.4641    0.2500    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
    7.1962   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.7500    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
    4.5981    1.7500    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    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7500    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
    3.7320    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516   -2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501   -2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267   -0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297   -0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297   -3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267   -3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048   -1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063   -0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3503   -3.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9703   -2.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2 25  1  0  0  0  0
  2 29  1  0  0  0  0
  3 19  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  8 14  1  0  0  0  0
  8 19  1  0  0  0  0
  8 44  1  0  0  0  0
  9 12  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 13  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 14  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
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 14 15  1  0  0  0  0
 14 40  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 41  1  0  0  0  0
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 17 21  1  0  0  0  0
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 20 24  2  0  0  0  0
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 21 23  2  0  0  0  0
 21 47  1  0  0  0  0
 22 23  1  0  0  0  0
 22 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 25  1  0  0  0  0
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 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
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 27 28  1  0  0  0  0
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 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56466132

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
640

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABEAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgYQAAAADCrB2CSyAYPAAAqIAiFSEHDCAAAkDRAIiJkIBsgIYDKhlxGUIQhglgCIiYcYiICOBAAAgAAAAIAIAAEAAAABAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-chloro-N-[2-(4-methylpiperazin-1-yl)-1-phenyl-ethyl]-3-methylsulfonyl-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-chloro-N-[2-(4-methyl-1-piperazinyl)-1-phenylethyl]-3-methylsulfonylbenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-chloro-<I>N</I>-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]-3-methylsulfonylbenzamide

> <PUBCHEM_IUPAC_NAME>
4-chloro-N-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]-3-methylsulfonylbenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-chloranyl-N-[2-(4-methylpiperazin-1-yl)-1-phenyl-ethyl]-3-methylsulfonyl-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-chloro-3-mesyl-N-[2-(4-methylpiperazino)-1-phenyl-ethyl]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H26ClN3O3S/c1-24-10-12-25(13-11-24)15-19(16-6-4-3-5-7-16)23-21(26)17-8-9-18(22)20(14-17)29(2,27)28/h3-9,14,19H,10-13,15H2,1-2H3,(H,23,26)

> <PUBCHEM_IUPAC_INCHIKEY>
BQZTWEZLWMDBGS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
435.1383406

> <PUBCHEM_MOLECULAR_FORMULA>
C21H26ClN3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
436.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCN(CC1)CC(C2=CC=CC=C2)NC(=O)C3=CC(=C(C=C3)Cl)S(=O)(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CCN(CC1)CC(C2=CC=CC=C2)NC(=O)C3=CC(=C(C=C3)Cl)S(=O)(=O)C

> <PUBCHEM_CACTVS_TPSA>
78.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
435.1383406

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
14  11  3
15  17  8
15  18  8
17  21  8
18  22  8
20  24  8
20  26  8
21  23  8
22  23  8
24  25  8
25  27  8
26  28  8
27  28  8

$$$$