56973479
  -OEChem-05092420212D

 35 37  0     0  0  0  0  0  0999 V2000
    3.0000   -4.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4920    0.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4920    3.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3981    1.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3981    2.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4848    0.3454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4848    3.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9338    1.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9338    2.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  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 15  1  0  0  0  0
  5 13  2  0  0  0  0
  6 14  2  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  8 12  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  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
 12 14  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 18  1  0  0  0  0
 16 26  1  0  0  0  0
 17 21  1  0  0  0  0
 17 27  1  0  0  0  0
 18 21  2  0  0  0  0
 18 30  1  0  0  0  0
 19 22  1  0  0  0  0
 19 28  1  0  0  0  0
 20 23  2  0  0  0  0
 20 29  1  0  0  0  0
 21 31  1  0  0  0  0
 22 24  2  0  0  0  0
 22 34  1  0  0  0  0
 23 24  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56973479

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
675

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OABAEAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgRQQAABrAyB2AAwAYBAAAKIAqRSQHBCABAkAAQIiBmAAOgIIDKAlRGAIQAggAAIi9cZiYCOgAEAAAAQAAAAAgAAACAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
N-(3-amino-1,4-dioxo-2-naphthalenyl)-4-bromobenzenesulfonamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(3-amino-1,4-dioxonaphthalen-2-yl)-4-bromobenzenesulfonamide

> <PUBCHEM_IUPAC_NAME>
N-(3-amino-1,4-dioxonaphthalen-2-yl)-4-bromobenzenesulfonamide

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H11BrN2O4S/c17-9-5-7-10(8-6-9)24(22,23)19-14-13(18)15(20)11-3-1-2-4-12(11)16(14)21/h1-8,19H,18H2

> <PUBCHEM_IUPAC_INCHIKEY>
YYYGEDQXOCZFFM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
405.96229

> <PUBCHEM_MOLECULAR_FORMULA>
C16H11BrN2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
407.2

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

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

> <PUBCHEM_CACTVS_TPSA>
115

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
405.96229

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

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

$$$$