56951851
  -OEChem-04262416232D

 45 48  0     0  0  0  0  0  0999 V2000
    4.8198   -3.9239    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5761    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -2.1639    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.4239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320   -0.5761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.5761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4239    0.0000 N   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
    2.8660    1.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4239    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
    4.5981    1.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.9239    0.0000 C   0  0  0  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
    6.3301    0.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241    2.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241    0.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230   -2.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320   -3.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -3.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    3.3163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    4.0065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.4490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.4490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    4.3989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    4.3989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    2.5316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    1.8413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    4.0065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    3.3163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.7339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169    3.0786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169   -0.2307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659    2.2568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659    0.5910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3334   -1.9723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8676   -3.6165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  2  9  1  0  0  0  0
  2 25  1  0  0  0  0
  3 25  1  0  0  0  0
  3 28  1  0  0  0  0
  4 17  2  0  0  0  0
  5 19  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 39  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 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
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 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 40  1  0  0  0  0
 22 24  1  0  0  0  0
 22 41  1  0  0  0  0
 23 24  2  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 44  1  0  0  0  0
 27 28  2  0  0  0  0
 27 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56951851

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
786

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgEAAAAAAAAAAAAAAAASAAAAA8QIAAAAAAAACBwAAAHgRQQAABLAzB2AQwAYNAAAqMAqRSQHBDAZAkCBRIiBmIAOgIIDKglTGEIQAggACoi9cZiYCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-bromo-N-[1,4-dioxo-3-(1-piperidyl)-2-naphthyl]thiophene-2-sulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
5-bromo-N-[1,4-dioxo-3-(1-piperidinyl)-2-naphthalenyl]-2-thiophenesulfonamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-bromo-<I>N</I>-(1,4-dioxo-3-piperidin-1-ylnaphthalen-2-yl)thiophene-2-sulfonamide

> <PUBCHEM_IUPAC_NAME>
5-bromo-N-(1,4-dioxo-3-piperidin-1-ylnaphthalen-2-yl)thiophene-2-sulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[1,4-bis(oxidanylidene)-3-piperidin-1-yl-naphthalen-2-yl]-5-bromanyl-thiophene-2-sulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-bromo-N-(1,4-diketo-3-piperidino-2-naphthyl)thiophene-2-sulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H17BrN2O4S2/c20-14-8-9-15(27-14)28(25,26)21-16-17(22-10-4-1-5-11-22)19(24)13-7-3-2-6-12(13)18(16)23/h2-3,6-9,21H,1,4-5,10-11H2

> <PUBCHEM_IUPAC_INCHIKEY>
DOASGFGKNXJBBI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
479.98131

> <PUBCHEM_MOLECULAR_FORMULA>
C19H17BrN2O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
481.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCN(CC1)C2=C(C(=O)C3=CC=CC=C3C2=O)NS(=O)(=O)C4=CC=C(S4)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCN(CC1)C2=C(C(=O)C3=CC=CC=C3C2=O)NS(=O)(=O)C4=CC=C(S4)Br

> <PUBCHEM_CACTVS_TPSA>
120

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
479.98131

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

$$$$