56973482
  -OEChem-05112418502D

 37 39  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
    6.3301    1.0000    0.0000 O   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
    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
    4.5981    0.0000    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
   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
    4.5981    1.0000    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
    3.7320    1.5000    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
    2.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0000    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
    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
   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
    5.1350    1.3100    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
    3.7320    2.1200    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
    6.9501    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  0  0  0  0
  3 13  1  0  0  0  0
  3 25  1  0  0  0  0
  6 12  2  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  2  0  0  0  0
 11 14  1  0  0  0  0
 11 17  2  0  0  0  0
 13 14  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  2  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 22  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 24  2  0  0  0  0
 22 33  1  0  0  0  0
 23 24  1  0  0  0  0
 23 34  1  0  0  0  0
 25 35  1  0  0  0  0
 25 36  1  0  0  0  0
 25 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56973482

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
688

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6OABAEAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgRQQAABrAyB2AIyAYBABAKIAqRSQHJCCBAkIAQIiBnAAOgIIDKAlRWAIQAkwAEIi9eZzaCOgAEAAAAQAAAAAgAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-bromo-N-(3-methoxy-1,4-dioxo-2-naphthyl)benzenesulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-bromo-N-(3-methoxy-1,4-dioxo-2-naphthalenyl)benzenesulfonamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-bromo-<I>N</I>-(3-methoxy-1,4-dioxonaphthalen-2-yl)benzenesulfonamide

> <PUBCHEM_IUPAC_NAME>
4-bromo-N-(3-methoxy-1,4-dioxonaphthalen-2-yl)benzenesulfonamide

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H12BrNO5S/c1-24-17-14(15(20)12-4-2-3-5-13(12)16(17)21)19-25(22,23)11-8-6-10(18)7-9-11/h2-9,19H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
GERHOSGSRGUQJX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
420.96196

> <PUBCHEM_MOLECULAR_FORMULA>
C17H12BrNO5S

> <PUBCHEM_MOLECULAR_WEIGHT>
422.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C(=O)C2=CC=CC=C2C1=O)NS(=O)(=O)C3=CC=C(C=C3)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C(=O)C2=CC=CC=C2C1=O)NS(=O)(=O)C3=CC=C(C=C3)Br

> <PUBCHEM_CACTVS_TPSA>
97.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
420.96196

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  11  8
10  16  8
11  17  8
15  20  8
15  21  8
16  18  8
17  19  8
18  19  8
20  22  8
21  23  8
22  24  8
23  24  8

$$$$