7429
  -OEChem-11232513262D

 15 15  0     0  0  0  0  0  0999 V2000
    5.4641    1.0950    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0950    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4050    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.9050    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 10  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  CHG  2   4  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
7429

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
172

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQBiMAAAGAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgBECAABqAyBkAAwxoAQQgCBACRCQwCCAAAgIgQgiAAEbKoIJiKCkZOAcABkwBEI2hewQAAAAEAAAAEgBAAAgAAAAkAIAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,6-dibromo-4-nitro-phenol

> <PUBCHEM_IUPAC_CAS_NAME>
2,6-dibromo-4-nitrophenol

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,6-dibromo-4-nitrophenol

> <PUBCHEM_IUPAC_NAME>
2,6-dibromo-4-nitrophenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,6-bis(bromanyl)-4-nitro-phenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,6-dibromo-4-nitro-phenol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H3Br2NO3/c7-4-1-3(9(11)12)2-5(8)6(4)10/h1-2,10H

> <PUBCHEM_IUPAC_INCHIKEY>
WBHYZUAQCSHXCT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.6

> <PUBCHEM_EXACT_MASS>
296.84592

> <PUBCHEM_MOLECULAR_FORMULA>
C6H3Br2NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
296.90

> <PUBCHEM_SMILES>
C1=C(C=C(C(=C1Br)O)Br)[N+](=O)[O-]

> <PUBCHEM_CONNECTIVITY_SMILES>
C1=C(C=C(C(=C1Br)O)Br)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
66.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
294.84797

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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  12  8
7  8  8
7  9  8
8  12  8
9  11  8

$$$$
