56250633
  -OEChem-04262421162D

 52 54  0     1  0  0  0  0  0999 V2000
    4.3763   -5.9239    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5761    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6551   -4.1639    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -2.5761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641   -2.5761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5761    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    1.4239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.9239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0761    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    0.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731   -4.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641   -5.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641   -5.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.8989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.8989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -0.9684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -1.6587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -0.1837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    0.5065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -1.6587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -0.9684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.7339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    2.0316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    1.3413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8628   -3.9723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3285   -5.6165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.1139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.1139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.7339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.5439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181    5.9239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    6.5439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    5.9239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    3.8870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.1139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    4.9609    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  7  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  1  0  0  0  0
  3 21  1  0  0  0  0
  6 15  2  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  8 38  1  0  0  0  0
  9 24  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  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 14  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
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 20  1  0  0  0  0
 18 41  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  2  0  0  0  0
 20 42  1  0  0  0  0
 22 24  1  0  0  0  0
 22 43  1  0  0  0  0
 23 25  2  0  0  0  0
 23 44  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56250633

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
641

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABgEAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAAABwAAAHgRQQAABLQjB2AQywYPAAAqMAiVSUHDDAZAhChRIiJkIZKgIIDrg0ZGEIAhglgDoyhcYgQAOAAAAQAAAAAAAAACAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[(5-bromo-2-thienyl)sulfonyl]-N-[[3-(dimethylamino)phenyl]methyl]piperidine-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(5-bromo-2-thiophenyl)sulfonyl]-N-[[3-(dimethylamino)phenyl]methyl]-3-piperidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(5-bromothiophen-2-yl)sulfonyl-<I>N</I>-[[3-(dimethylamino)phenyl]methyl]piperidine-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
1-(5-bromothiophen-2-yl)sulfonyl-N-[[3-(dimethylamino)phenyl]methyl]piperidine-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(5-bromanylthiophen-2-yl)sulfonyl-N-[[3-(dimethylamino)phenyl]methyl]piperidine-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[(5-bromo-2-thienyl)sulfonyl]-N-[3-(dimethylamino)benzyl]nipecotamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H24BrN3O3S2/c1-22(2)16-7-3-5-14(11-16)12-21-19(24)15-6-4-10-23(13-15)28(25,26)18-9-8-17(20)27-18/h3,5,7-9,11,15H,4,6,10,12-13H2,1-2H3,(H,21,24)

> <PUBCHEM_IUPAC_INCHIKEY>
YQVGPUZKHBLWIG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
485.04425

> <PUBCHEM_MOLECULAR_FORMULA>
C19H24BrN3O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
486.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)C1=CC=CC(=C1)CNC(=O)C2CCCN(C2)S(=O)(=O)C3=CC=C(S3)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)C1=CC=CC(=C1)CNC(=O)C2CCCN(C2)S(=O)(=O)C3=CC=C(S3)Br

> <PUBCHEM_CACTVS_TPSA>
106

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
485.04425

> <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>
10  15  3
16  18  8
18  20  8
19  22  8
19  23  8
20  21  8
22  24  8
23  25  8
24  26  8
25  26  8
3  16  8
3  21  8

$$$$