53119113
  -OEChem-05112418012D

 50 52  0     1  0  0  0  0  0999 V2000
    2.0000   -6.1739    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -2.8261    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2788   -4.4139    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0878   -2.8261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0878   -2.8261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    1.1739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -1.8261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538    2.6739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878    0.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2218   -0.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538   -0.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2218   -1.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538   -1.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878    1.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -3.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    3.1739    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8968   -4.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    4.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    2.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5878   -5.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -5.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538    4.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    4.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538    5.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    5.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    6.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.4839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0097    0.2565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6112   -0.4337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5644   -0.4337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1659    0.2565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6112   -1.2184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0097   -1.9087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1659   -1.9087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5644   -1.2184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8757    1.7565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4772    1.0663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4169    2.9839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    2.5539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4865   -4.2223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3759    2.1370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2228    2.3639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9959    3.2109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9522   -5.8665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4169    4.3639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2228    4.3639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4169    5.9839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2228    5.9839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    6.7939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  7  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  1  0  0  0  0
  3 22  1  0  0  0  0
  6 15  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  8 39  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
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 14 15  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 40  1  0  0  0  0
 18 21  1  0  0  0  0
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 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 22  2  0  0  0  0
 21 45  1  0  0  0  0
 23 25  1  0  0  0  0
 23 46  1  0  0  0  0
 24 26  2  0  0  0  0
 24 47  1  0  0  0  0
 25 27  2  0  0  0  0
 25 48  1  0  0  0  0
 26 27  1  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53119113

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
597

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABgEAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAAABwAAAHgRQQAABLSjB2AQyAYLAAAqMAiFSEHDDAZAgCBRIiJkIBKgIIDKgkRGEIAhglgCoihcYgYAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[1-[(5-bromo-2-thienyl)sulfonyl]-4-piperidyl]-N-(1-phenylethyl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[1-[(5-bromo-2-thiophenyl)sulfonyl]-4-piperidinyl]-N-(1-phenylethyl)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-<I>N</I>-(1-phenylethyl)acetamide

> <PUBCHEM_IUPAC_NAME>
2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-N-(1-phenylethyl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[1-(5-bromanylthiophen-2-yl)sulfonylpiperidin-4-yl]-N-(1-phenylethyl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[1-[(5-bromo-2-thienyl)sulfonyl]-4-piperidyl]-N-(1-phenylethyl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H23BrN2O3S2/c1-14(16-5-3-2-4-6-16)21-18(23)13-15-9-11-22(12-10-15)27(24,25)19-8-7-17(20)26-19/h2-8,14-15H,9-13H2,1H3,(H,21,23)

> <PUBCHEM_IUPAC_INCHIKEY>
MUOHPQINEGGYMQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
470.03335

> <PUBCHEM_MOLECULAR_FORMULA>
C19H23BrN2O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
471.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=CC=CC=C1)NC(=O)CC2CCN(CC2)S(=O)(=O)C3=CC=C(S3)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C1=CC=CC=C1)NC(=O)CC2CCN(CC2)S(=O)(=O)C3=CC=C(S3)Br

> <PUBCHEM_CACTVS_TPSA>
103

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
470.03335

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
16  18  8
17  20  3
18  21  8
19  23  8
19  24  8
21  22  8
23  25  8
24  26  8
25  27  8
26  27  8
3  16  8
3  22  8

$$$$