221190
  -OEChem-11232513082D

 18 18  0     0  0  0  0  0  0999 V2000
    4.5981   -2.6550    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3450    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1550    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6550    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  9  1  0  0  0  0
  3 18  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 17  1  0  0  0  0
M  CHG  2   6  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
221190

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
318

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiOABAEAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHARECAABqAiBUAAwwYAQQIKBACRCQ3DCAEAgAgQoiBgAZKoIICKAkZGAIARggAAIyhcQAAAAAAEAACAAAAgAAgAAQAAAEAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-bromo-3-nitro-benzenesulfonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-bromo-3-nitrobenzenesulfonic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-bromo-3-nitrobenzenesulfonic acid

> <PUBCHEM_IUPAC_NAME>
4-bromo-3-nitrobenzenesulfonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-bromanyl-3-nitro-benzenesulfonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-bromo-3-nitro-besylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H4BrNO5S/c7-5-2-1-4(14(11,12)13)3-6(5)8(9)10/h1-3H,(H,11,12,13)

> <PUBCHEM_IUPAC_INCHIKEY>
LKQYUJYPYBCDOA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
280.89936

> <PUBCHEM_MOLECULAR_FORMULA>
C6H4BrNO5S

> <PUBCHEM_MOLECULAR_WEIGHT>
282.07

> <PUBCHEM_SMILES>
C1=CC(=C(C=C1S(=O)(=O)O)[N+](=O)[O-])Br

> <PUBCHEM_CONNECTIVITY_SMILES>
C1=CC(=C(C=C1S(=O)(=O)O)[N+](=O)[O-])Br

> <PUBCHEM_CACTVS_TPSA>
109

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
280.89936

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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
11  13  8
12  14  8
13  14  8
9  10  8
9  12  8

$$$$
