7666
  -OEChem-04262405392D

 18 18  0     0  0  0  0  0  0999 V2000
    3.7320    2.2500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7500    0.0000 C   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   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  2  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7666

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
65

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwAAAAEAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGABAAAABTACAGAAwAIAAAACAAiBCAAACAAAgAAAIiAAAAKgIICKAERCAIAAggAAIiBcAgIAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-bromoethylbenzene

> <PUBCHEM_IUPAC_CAS_NAME>
2-bromoethylbenzene

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-bromoethylbenzene

> <PUBCHEM_IUPAC_NAME>
2-bromoethylbenzene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-bromoethylbenzene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-bromoethylbenzene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H9Br/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2

> <PUBCHEM_IUPAC_INCHIKEY>
WMPPDTMATNBGJN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.1

> <PUBCHEM_EXACT_MASS>
183.98876

> <PUBCHEM_MOLECULAR_FORMULA>
C8H9Br

> <PUBCHEM_MOLECULAR_WEIGHT>
185.06

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CCBr

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CCBr

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
183.98876

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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  7  8
5  8  8
7  9  8
8  9  8

$$$$