56973478
  -OEChem-05112416522D

 33 35  0     0  0  0  0  0  0999 V2000
    2.0000    1.5000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641   -1.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    0.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8222   -1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8222    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8150   -1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8150    1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2639   -0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2639    0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  5 11  2  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  2  0  0  0  0
 10 14  1  0  0  0  0
 10 16  2  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 15 19  1  0  0  0  0
 15 26  1  0  0  0  0
 16 20  1  0  0  0  0
 16 27  1  0  0  0  0
 17 21  1  0  0  0  0
 17 28  1  0  0  0  0
 18 22  2  0  0  0  0
 18 29  1  0  0  0  0
 19 20  2  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 23  2  0  0  0  0
 21 32  1  0  0  0  0
 22 23  1  0  0  0  0
 22 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56973478

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
629

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6OABAEAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgRQQAABrAyB2AAwAYBAAAKIAqRSQHBCABAkAgQIiBmAAOgIIDKAlRGAIQAggAAIi9cZiYCOgAEAAAAQAAAAAgAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-bromo-N-(1,4-dioxo-2-naphthyl)benzenesulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-bromo-N-(1,4-dioxo-2-naphthalenyl)benzenesulfonamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-bromo-<I>N</I>-(1,4-dioxonaphthalen-2-yl)benzenesulfonamide

> <PUBCHEM_IUPAC_NAME>
4-bromo-N-(1,4-dioxonaphthalen-2-yl)benzenesulfonamide

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H10BrNO4S/c17-10-5-7-11(8-6-10)23(21,22)18-14-9-15(19)12-3-1-2-4-13(12)16(14)20/h1-9,18H

> <PUBCHEM_IUPAC_INCHIKEY>
LXCAXJJUYAWUQJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.3

> <PUBCHEM_EXACT_MASS>
390.95139

> <PUBCHEM_MOLECULAR_FORMULA>
C16H10BrNO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
392.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=O)C=C(C2=O)NS(=O)(=O)C3=CC=C(C=C3)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=O)C=C(C2=O)NS(=O)(=O)C3=CC=C(C=C3)Br

> <PUBCHEM_CACTVS_TPSA>
88.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
390.95139

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
10  16  8
12  17  8
12  18  8
15  19  8
16  20  8
17  21  8
18  22  8
19  20  8
21  23  8
22  23  8
9  10  8
9  15  8

$$$$