46563303
  -OEChem-04262418122D

 49 51  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    0.1739    0.0000 N   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
    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  3  0  0  0  0  0  0  0  0  0
    2.2218    1.6739    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
    3.8968   -4.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    3.1739    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
    4.8198    4.1739    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
    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
    2.5508    0.8639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5318    2.2109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6848    1.9839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9118    1.1370    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
    4.4865   -4.2223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0319    2.5913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4304    3.2816    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 21  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  1  0  0  0  0
  3 21  1  0  0  0  0
  6 16  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 16  1  0  0  0  0
  9 19  1  0  0  0  0
  9 40  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 17 18  2  0  0  0  0
 18 20  1  0  0  0  0
 18 41  1  0  0  0  0
 19 22  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 21  2  0  0  0  0
 20 44  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 45  1  0  0  0  0
 24 26  2  0  0  0  0
 24 46  1  0  0  0  0
 25 27  2  0  0  0  0
 25 47  1  0  0  0  0
 26 27  1  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46563303

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
600

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABgEAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAAABwAAAHgRQQAABLCjB2AQyAYPAAAqMAiFSEHDDAZAgCBRIiJmIBKgIYCKgkTGUIAhglgCoihcQgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-benzyl-2-[4-[(5-bromo-2-thienyl)sulfonyl]piperazin-1-yl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-[(5-bromo-2-thiophenyl)sulfonyl]-1-piperazinyl]-N-(phenylmethyl)propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-benzyl-2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]propanamide

> <PUBCHEM_IUPAC_NAME>
N-benzyl-2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[4-(5-bromanylthiophen-2-yl)sulfonylpiperazin-1-yl]-N-(phenylmethyl)propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-benzyl-2-[4-[(5-bromo-2-thienyl)sulfonyl]piperazino]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H22BrN3O3S2/c1-14(18(23)20-13-15-5-3-2-4-6-15)21-9-11-22(12-10-21)27(24,25)17-8-7-16(19)26-17/h2-8,14H,9-13H2,1H3,(H,20,23)

> <PUBCHEM_IUPAC_INCHIKEY>
IERRVJNJCSGRIU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
471.02860

> <PUBCHEM_MOLECULAR_FORMULA>
C18H22BrN3O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
472.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(=O)NCC1=CC=CC=C1)N2CCN(CC2)S(=O)(=O)C3=CC=C(S3)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C(=O)NCC1=CC=CC=C1)N2CCN(CC2)S(=O)(=O)C3=CC=C(S3)Br

> <PUBCHEM_CACTVS_TPSA>
106

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
471.02860

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

$$$$