70522774
  -OEChem-05062416562D

 37 38  0     0  0  0  0  0  0999 V2000
    4.5981    5.7500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    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
    5.4641    1.2500    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
    5.4641    0.2500    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
    3.7320   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -4.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -4.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5 13  2  0  0  0  0
  5 14  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  2  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  2  0  0  0  0
 14 30  1  0  0  0  0
 15 17  2  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  2  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70522774

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
266

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAEAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgBAAAABrASgmAIwBoAABACAAiBCAAACCAAgIAQIiAAGCKgNJiKEMRqCOCCkwBEKqheAwPAOogAAAAAAAABEAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(2-allyloxyethoxy)-4-(4-bromophenyl)benzene

> <PUBCHEM_IUPAC_CAS_NAME>
1-bromo-4-[4-(2-prop-2-enoxyethoxy)phenyl]benzene

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-bromo-4-[4-(2-prop-2-enoxyethoxy)phenyl]benzene

> <PUBCHEM_IUPAC_NAME>
1-bromo-4-[4-(2-prop-2-enoxyethoxy)phenyl]benzene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-bromanyl-4-[4-(2-prop-2-enoxyethoxy)phenyl]benzene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(2-allyloxyethoxy)-4-(4-bromophenyl)benzene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H17BrO2/c1-2-11-19-12-13-20-17-9-5-15(6-10-17)14-3-7-16(18)8-4-14/h2-10H,1,11-13H2

> <PUBCHEM_IUPAC_INCHIKEY>
BWMCGCOOBRXADH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
332.04119

> <PUBCHEM_MOLECULAR_FORMULA>
C17H17BrO2

> <PUBCHEM_MOLECULAR_WEIGHT>
333.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CCOCCOC1=CC=C(C=C1)C2=CC=C(C=C2)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CCOCCOC1=CC=C(C=C1)C2=CC=C(C=C2)Br

> <PUBCHEM_CACTVS_TPSA>
18.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
332.04119

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
13  15  8
14  16  8
15  17  8
16  17  8
4  7  8
4  8  8
5  13  8
5  14  8
6  10  8
6  9  8
7  9  8
8  10  8

$$$$