11414
  -OEChem-11232513092D

 12 12  0     0  0  0  0  0  0999 V2000
    2.0000    0.5000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    1.5000    0.0000 Br  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
    3.7321    0.5000    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
    4.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.5000    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
    2.3291   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -2.1200    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
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11414

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
62.9

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgAAAAGAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGABAAAABqACAEAAwAIAAAACAACBCAAACAAAgAAQIiAAAAKgIICKAERCAIAAggAAIihcAAAAAAAAAAAAAAAEAAAAAAAAAAgAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,2-dibromobenzene

> <PUBCHEM_IUPAC_CAS_NAME>
1,2-dibromobenzene

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,2-dibromobenzene

> <PUBCHEM_IUPAC_NAME>
1,2-dibromobenzene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,2-bis(bromanyl)benzene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,2-dibromobenzene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H4Br2/c7-5-3-1-2-4-6(5)8/h1-4H

> <PUBCHEM_IUPAC_INCHIKEY>
WQONPSCCEXUXTQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.6

> <PUBCHEM_EXACT_MASS>
235.86593

> <PUBCHEM_MOLECULAR_FORMULA>
C6H4Br2

> <PUBCHEM_MOLECULAR_WEIGHT>
235.90

> <PUBCHEM_SMILES>
C1=CC=C(C(=C1)Br)Br

> <PUBCHEM_CONNECTIVITY_SMILES>
C1=CC=C(C(=C1)Br)Br

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
233.86798

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
3  4  8
3  5  8
4  6  8
5  7  8
6  8  8
7  8  8

$$$$
