68526
  -OEChem-11232513042D

 19 19  0     0  0  0  0  0  0999 V2000
    4.5981    2.5000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 O   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
    3.7321    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  6  9  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68526

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
79.3

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwIAAAEAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgBAAAABSASgkAIwBoAABACAACBCAAACCAAgIAAIiAAGCIgMJiKEMRqCOCCkwBEIqAeAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-bromoethoxybenzene

> <PUBCHEM_IUPAC_CAS_NAME>
2-bromoethoxybenzene

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-bromoethoxybenzene

> <PUBCHEM_IUPAC_NAME>
2-bromoethoxybenzene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-bromoethyloxybenzene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-bromoethoxybenzene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H9BrO/c9-6-7-10-8-4-2-1-3-5-8/h1-5H,6-7H2

> <PUBCHEM_IUPAC_INCHIKEY>
JJFOBACUIRKUPN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.6

> <PUBCHEM_EXACT_MASS>
199.98368

> <PUBCHEM_MOLECULAR_FORMULA>
C8H9BrO

> <PUBCHEM_MOLECULAR_WEIGHT>
201.06

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

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

> <PUBCHEM_CACTVS_TPSA>
9.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
199.98368

> <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>
3  5  8
3  6  8
5  8  8
6  9  8
8  10  8
9  10  8

$$$$
