56973486
  -OEChem-04252410542D

 32 34  0     0  0  0  0  0  0999 V2000
    4.0878   -3.6739    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.3261    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8090   -1.9139    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.3261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -0.3261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    3.6739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.6739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.6739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    1.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4920    0.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4920    2.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3981    1.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3981    2.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1910   -1.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -2.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -2.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    0.9839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4848    0.0193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4848    3.3286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9338    0.8410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9338    2.5068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6013   -1.7223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    3.2939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    2.3639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1356   -3.3665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  1  0  0  0  0
  3 23  1  0  0  0  0
  4 14  2  0  0  0  0
  7 15  2  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  9 13  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  2  0  0  0  0
 12 15  1  0  0  0  0
 12 18  2  0  0  0  0
 13 15  1  0  0  0  0
 16 21  2  0  0  0  0
 17 19  1  0  0  0  0
 17 25  1  0  0  0  0
 18 20  1  0  0  0  0
 18 26  1  0  0  0  0
 19 20  2  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  0  0  0  0
 21 22  1  0  0  0  0
 21 29  1  0  0  0  0
 22 23  2  0  0  0  0
 22 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56973486

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
671

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOABgEAAAAAAAAAAAAAAAASAAAAAwQAAAAAAAAACBwAAAHgRQQAABLAyB2AAwAYBAAAqMAqRSQHBDAZAkCBRIiBmAAOgIIDKglRGAIQAggAAoi9cZiYCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(3-amino-1,4-dioxonaphthalen-2-yl)-5-bromothiophene-2-sulfonamide

> <PUBCHEM_IUPAC_NAME>
N-(3-amino-1,4-dioxonaphthalen-2-yl)-5-bromothiophene-2-sulfonamide

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H9BrN2O4S2/c15-9-5-6-10(22-9)23(20,21)17-12-11(16)13(18)7-3-1-2-4-8(7)14(12)19/h1-6,17H,16H2

> <PUBCHEM_IUPAC_INCHIKEY>
IXQUYNXAYQGNIS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
411.91871

> <PUBCHEM_MOLECULAR_FORMULA>
C14H9BrN2O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
413.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=O)C(=C(C2=O)NS(=O)(=O)C3=CC=C(S3)Br)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=O)C(=C(C2=O)NS(=O)(=O)C3=CC=C(S3)Br)N

> <PUBCHEM_CACTVS_TPSA>
143

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
411.91871

> <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>
11  12  8
11  17  8
12  18  8
16  21  8
17  19  8
18  20  8
19  20  8
21  22  8
22  23  8
3  16  8
3  23  8

$$$$