53119128
  -OEChem-05142421492D

 53 55  0     1  0  0  0  0  0999 V2000
    2.0000   -6.6739    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -3.3261    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2788   -4.9139    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0878   -3.3261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0878   -3.3261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    0.6739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -2.3261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538    2.1739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -0.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2218   -0.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538   -0.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878    0.6739    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2218   -1.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538   -1.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2218    1.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538    1.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -4.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    2.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968   -4.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    3.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5878   -5.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -5.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    4.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538    4.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    5.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538    5.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    5.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    6.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247   -0.0161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0097   -0.2435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6112   -0.9337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5644   -0.9337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1659   -0.2435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878    1.2939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6112   -1.7184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0097   -2.4087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1659   -2.4087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5644   -1.7184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5318    1.7109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6848    1.4839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9118    0.6370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4169    2.4839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0319    2.0913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4304    2.7816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4865   -4.7223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9522   -6.3665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2228    3.8639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4169    3.8639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2228    5.4839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4169    5.4839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4398    6.6739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    7.2939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1998    6.6739    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 17  1  0  0  0  0
  3 17  1  0  0  0  0
  3 22  1  0  0  0  0
  6 16  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  0  0  0  0
  8 42  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 29  1  0  0  0  0
 10 13  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 21  1  0  0  0  0
 19 45  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 22  2  0  0  0  0
 21 46  1  0  0  0  0
 23 25  1  0  0  0  0
 23 47  1  0  0  0  0
 24 26  2  0  0  0  0
 24 48  1  0  0  0  0
 25 27  2  0  0  0  0
 25 49  1  0  0  0  0
 26 27  1  0  0  0  0
 26 50  1  0  0  0  0
 27 28  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53119128

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
624

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABgEAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAAABwAAAHgRQQAABLQDB2AQyAYLAAAqMAiFSEHDDAZAgCBRIiJkIBKgIIDKgkRGEIAhglgCoihcYgQAOwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[1-[(5-bromo-2-thienyl)sulfonyl]-4-piperidyl]-N-(p-tolylmethyl)propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[1-[(5-bromo-2-thiophenyl)sulfonyl]-4-piperidinyl]-N-[(4-methylphenyl)methyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-<I>N</I>-[(4-methylphenyl)methyl]propanamide

> <PUBCHEM_IUPAC_NAME>
2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[(4-methylphenyl)methyl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[1-(5-bromanylthiophen-2-yl)sulfonylpiperidin-4-yl]-N-[(4-methylphenyl)methyl]propanamide

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H25BrN2O3S2/c1-14-3-5-16(6-4-14)13-22-20(24)15(2)17-9-11-23(12-10-17)28(25,26)19-8-7-18(21)27-19/h3-8,15,17H,9-13H2,1-2H3,(H,22,24)

> <PUBCHEM_IUPAC_INCHIKEY>
MSRDVGJPFKSGHX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
484.04900

> <PUBCHEM_MOLECULAR_FORMULA>
C20H25BrN2O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
485.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)CNC(=O)C(C)C2CCN(CC2)S(=O)(=O)C3=CC=C(S3)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)CNC(=O)C(C)C2CCN(CC2)S(=O)(=O)C3=CC=C(S3)Br

> <PUBCHEM_CACTVS_TPSA>
103

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
484.04900

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
12  15  3
17  19  8
19  21  8
20  23  8
20  24  8
21  22  8
23  25  8
24  26  8
25  27  8
26  27  8
3  17  8
3  22  8

$$$$