7839
  -OEChem-05062413372D

  8  7  0     0  0  0  0  0  0999 V2000
    2.0000    0.2500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.7249    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  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7839

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
6

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBAAAAAGAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGABAAAABQACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,2-dibromoethane

> <PUBCHEM_IUPAC_CAS_NAME>
1,2-dibromoethane

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,2-dibromoethane

> <PUBCHEM_IUPAC_NAME>
1,2-dibromoethane

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,2-dibromoethane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C2H4Br2/c3-1-2-4/h1-2H2

> <PUBCHEM_IUPAC_INCHIKEY>
PAAZPARNPHGIKF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2

> <PUBCHEM_EXACT_MASS>
187.86593

> <PUBCHEM_MOLECULAR_FORMULA>
C2H4Br2

> <PUBCHEM_MOLECULAR_WEIGHT>
187.86

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(CBr)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(CBr)Br

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
185.86798

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
4

> <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

$$$$