56951836
  -OEChem-05102416362D

 48 51  0     0  0  0  0  0  0999 V2000
    3.7320   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241    2.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241    0.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    4.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    4.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    2.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169    2.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169   -0.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659    2.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659    0.4171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  7  1  0  0  0  0
  1 21  1  0  0  0  0
  2 15  2  0  0  0  0
  3 17  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 39  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  1  0  0  0  0
 18 20  2  0  0  0  0
 19 22  1  0  0  0  0
 19 40  1  0  0  0  0
 20 23  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
 23 43  1  0  0  0  0
 24 26  1  0  0  0  0
 24 44  1  0  0  0  0
 25 27  2  0  0  0  0
 25 45  1  0  0  0  0
 26 28  2  0  0  0  0
 26 46  1  0  0  0  0
 27 28  1  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56951836

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
756

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAAAAAAA8YIEAAAAAAACBQAAAHgQQQAAADAzB2AQwAYNAAAKIAqRSQHBCABAkAAAIiBmIAMgIIDKAlTGEIQAggACIiccZiYCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[1,4-dioxo-3-(1-piperidyl)-2-naphthyl]benzenesulfonamide

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(1,4-dioxo-3-piperidin-1-ylnaphthalen-2-yl)benzenesulfonamide

> <PUBCHEM_IUPAC_NAME>
N-(1,4-dioxo-3-piperidin-1-ylnaphthalen-2-yl)benzenesulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[1,4-bis(oxidanylidene)-3-piperidin-1-yl-naphthalen-2-yl]benzenesulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(1,4-diketo-3-piperidino-2-naphthyl)benzenesulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H20N2O4S/c24-20-16-11-5-6-12-17(16)21(25)19(23-13-7-2-8-14-23)18(20)22-28(26,27)15-9-3-1-4-10-15/h1,3-6,9-12,22H,2,7-8,13-14H2

> <PUBCHEM_IUPAC_INCHIKEY>
WENVMDMFBJUWOQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
396.11437830

> <PUBCHEM_MOLECULAR_FORMULA>
C21H20N2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
396.5

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

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

> <PUBCHEM_CACTVS_TPSA>
91.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
396.11437830

> <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
16  19  8
18  20  8
19  22  8
20  23  8
21  24  8
21  25  8
22  23  8
24  26  8
25  27  8
26  28  8
27  28  8

$$$$