27888076
  -OEChem-05092420322D

 52 54  0     0  0  0  0  0  0999 V2000
    2.0000   -5.9239    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -2.5761    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2788   -4.1639    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0878   -2.5761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0878   -2.5761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2218    1.9239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -1.5761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538    1.9239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4179    4.9239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878    0.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2218   -0.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538   -0.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2218   -1.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538   -1.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878    1.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -3.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538    2.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968   -4.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    3.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5878   -5.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -5.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    2.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    4.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5519    4.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5519    3.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    4.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4179    5.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2839    4.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.7339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0097    0.5065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6112   -0.1837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5644   -0.1837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1659    0.5065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6112   -0.9684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0097   -1.6587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1659   -1.6587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5644   -0.9684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4908    1.6139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7418    3.5065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3432    2.8163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4865   -3.9723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9522   -5.6165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    2.3039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2829    4.7339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0888    3.1139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    5.5439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0379    5.9239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4179    6.5439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7979    5.9239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9739    3.8870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8209    4.1139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5939    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 13  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 14  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 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 25  1  0  0  0  0
 22 43  1  0  0  0  0
 23 26  2  0  0  0  0
 23 44  1  0  0  0  0
 24 25  2  0  0  0  0
 24 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>
27888076

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
625

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABgEAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAAABwAAAHgRQQAABLQjB2AQywYPAAAqMAiVSUHDDAZAhChRIiJkIZKgIIDLgkZGEIAhglgDoyhcUgAAOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[(5-bromo-2-thienyl)sulfonyl]-N-[[4-(dimethylamino)phenyl]methyl]piperidine-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(5-bromo-2-thiophenyl)sulfonyl]-N-[[4-(dimethylamino)phenyl]methyl]-4-piperidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(5-bromothiophen-2-yl)sulfonyl-<I>N</I>-[[4-(dimethylamino)phenyl]methyl]piperidine-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
1-(5-bromothiophen-2-yl)sulfonyl-N-[[4-(dimethylamino)phenyl]methyl]piperidine-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(5-bromanylthiophen-2-yl)sulfonyl-N-[[4-(dimethylamino)phenyl]methyl]piperidine-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[(5-bromo-2-thienyl)sulfonyl]-N-[4-(dimethylamino)benzyl]isonipecotamide

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

> <PUBCHEM_IUPAC_INCHIKEY>
XHTAIOMPMHMCFG-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=C(C=C1)CNC(=O)C2CCN(CC2)S(=O)(=O)C3=CC=C(S3)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)C1=CC=C(C=C1)CNC(=O)C2CCN(CC2)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>
0

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

$$$$