136369
  -OEChem-05201309272D

 12 12  0     0  0  0  0  0  0999 V2000
    3.7320    2.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
136369

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
108

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQBgAQAAGAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGQBAAAABqACAEAgwAIAAAACAACBCAAACAAAgAAQAiAAAAKgIICKAERCAIAAggAAIihcAAAAAAAAAAAAgAAEAAAAAAEAAAgAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,2,3-tribromo-5-fluoro-benzene

> <PUBCHEM_IUPAC_CAS_NAME>
1,2,3-tribromo-5-fluorobenzene

> <PUBCHEM_IUPAC_NAME>
1,2,3-tribromo-5-fluorobenzene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,2,3-tris(bromanyl)-5-fluoranyl-benzene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,2,3-tribromo-5-fluoro-benzene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H2Br3F/c7-4-1-3(10)2-5(8)6(4)9/h1-2H

> <PUBCHEM_IUPAC_INCHIKEY>
FMIFEFSTHLAERU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
331.767018

> <PUBCHEM_MOLECULAR_FORMULA>
C6H2Br3F

> <PUBCHEM_MOLECULAR_WEIGHT>
332.790483

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C(C=C(C(=C1Br)Br)Br)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C(C=C(C(=C1Br)Br)Br)F

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
329.769065

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
5  6  8
5  7  8
6  8  8
7  9  8
8  10  8
9  10  8

$$$$