60535798
  -OEChem-05052420022D

 46 48  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
    7.4179    5.9239    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.2839    4.4239    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  3  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    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
    6.5519    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
  1 23  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  9  1  0  0  0  0
  2 18  1  0  0  0  0
  3 18  1  0  0  0  0
  3 23  1  0  0  0  0
  6 17  2  0  0  0  0
  7 11  1  0  0  0  0
  8 11  2  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 19  1  0  0  0  0
 10 38  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 22  1  0  0  0  0
 20 41  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 23  2  0  0  0  0
 22 42  1  0  0  0  0
 24 26  1  0  0  0  0
 24 43  1  0  0  0  0
 25 27  2  0  0  0  0
 25 44  1  0  0  0  0
 26 28  2  0  0  0  0
 26 45  1  0  0  0  0
 27 28  1  0  0  0  0
 27 46  1  0  0  0  0
M  CHG  2   7  -1  11   1
M  END
> <PUBCHEM_COMPOUND_CID>
60535798

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
665

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgEAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAAABwAAAHgRUQAABLQjB2AQwwYLQQAqNAiVSU3DDAZAgChRoiJkIZKoIIDKgkZGEIAhglgCoyhcUgAAOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H18BrN3O5S2/c18-15-5-6-16(27-15)28(25,26)20-9-7-13(8-10-20)17(22)19-11-12-1-3-14(4-2-12)21(23)24/h1-6,13H,7-11H2,(H,19,22)

> <PUBCHEM_IUPAC_INCHIKEY>
MBXNNSXCWCBGSV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
486.98713

> <PUBCHEM_MOLECULAR_FORMULA>
C17H18BrN3O5S2

> <PUBCHEM_MOLECULAR_WEIGHT>
488.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCC1C(=O)NCC2=CC=C(C=C2)[N+](=O)[O-])S(=O)(=O)C3=CC=C(S3)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCC1C(=O)NCC2=CC=C(C=C2)[N+](=O)[O-])S(=O)(=O)C3=CC=C(S3)Br

> <PUBCHEM_CACTVS_TPSA>
149

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
486.98713

> <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>
18  20  8
20  22  8
21  24  8
21  25  8
22  23  8
24  26  8
25  27  8
26  28  8
27  28  8
3  18  8
3  23  8

$$$$