55919570
  -OEChem-05072402052D

 50 52  0     0  0  0  0  0  0999 V2000
    2.0000   -5.4239    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -2.0761    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2788   -3.6639    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2218    2.4239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0878   -2.0761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0878   -2.0761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -1.0761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538    2.4239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878    0.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2218    0.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538    0.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2218   -0.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538   -0.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878    1.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    1.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -3.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538    3.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    2.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    0.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968   -3.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    3.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878    3.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5878   -4.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -4.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    4.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878    4.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538    5.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    1.2339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0097    1.0065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6112    0.3163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5644    0.3163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1659    1.0065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6112   -0.4684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0097   -1.1587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1659   -1.1587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5644   -0.4684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2829    1.6139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9959    1.8870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2228    2.7339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3759    2.9609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1998    0.9239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    0.3039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4398    0.9239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4865   -3.4723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3568    3.6139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5508    3.6139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9522   -5.1165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3568    5.2339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5508    5.2339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538    6.0439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  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 24  1  0  0  0  0
  4 14  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 17  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
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 37  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 23  1  0  0  0  0
 20 44  1  0  0  0  0
 21 25  1  0  0  0  0
 21 45  1  0  0  0  0
 22 26  2  0  0  0  0
 22 46  1  0  0  0  0
 23 24  2  0  0  0  0
 23 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>
55919570

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
609

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABgEAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAAABwAAAHgRAQAABLSjB0AQywYMAAAqMACVSUHDDAZAhChRIiBkIZKgIIDLgkZGEIAhghgDoyhcUAAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(5-bromothiophen-2-yl)sulfonyl-<I>N</I>-phenyl-<I>N</I>-propan-2-ylpiperidine-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
1-(5-bromothiophen-2-yl)sulfonyl-N-phenyl-N-propan-2-ylpiperidine-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(5-bromanylthiophen-2-yl)sulfonyl-N-phenyl-N-propan-2-yl-piperidine-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[(5-bromo-2-thienyl)sulfonyl]-N-isopropyl-N-phenyl-isonipecotamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H23BrN2O3S2/c1-14(2)22(16-6-4-3-5-7-16)19(23)15-10-12-21(13-11-15)27(24,25)18-9-8-17(20)26-18/h3-9,14-15H,10-13H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
AZCZPQCAJNESIJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
470.03335

> <PUBCHEM_MOLECULAR_FORMULA>
C19H23BrN2O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
471.4

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

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

> <PUBCHEM_CACTVS_TPSA>
94.3

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

$$$$