68626101
  -OEChem-05092422322D

 33 34  0     0  0  0  0  0  0999 V2000
    2.0000   -4.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5000    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   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.0000    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
    4.5981    3.5000    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
    7.1962    4.0000    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
    4.5981   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.6200    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
    3.1951   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  5 19  1  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  2  0  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  2  0  0  0  0
  9 23  1  0  0  0  0
 10 12  2  3  0  0  0
 10 24  1  0  0  0  0
 11 26  1  0  0  0  0
 12 25  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  1  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 18  2  0  0  0  0
 17 18  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68626101

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
264

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4IAAAEAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgBAAAABrASgmAIyBoAABACAAiBCAAACCAAgIAQIiAAGCKgMJiKEMRqCOCCkwBEIqheAwBAOAAABEAAAAAAAAAIgAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-bromo-3-[3-(3-methylphenoxy)prop-1-enyl]benzene

> <PUBCHEM_IUPAC_CAS_NAME>
1-bromo-3-[3-(3-methylphenoxy)prop-1-enyl]benzene

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-bromo-3-[3-(3-methylphenoxy)prop-1-enyl]benzene

> <PUBCHEM_IUPAC_NAME>
1-bromo-3-[3-(3-methylphenoxy)prop-1-enyl]benzene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-bromanyl-3-[3-(3-methylphenoxy)prop-1-enyl]benzene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-bromo-3-[3-(3-methylphenoxy)prop-1-enyl]benzene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H15BrO/c1-13-5-2-9-16(11-13)18-10-4-7-14-6-3-8-15(17)12-14/h2-9,11-12H,10H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
VYHLZNNSQVPKFD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
302.03063

> <PUBCHEM_MOLECULAR_FORMULA>
C16H15BrO

> <PUBCHEM_MOLECULAR_WEIGHT>
303.19

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=CC=C1)OCC=CC2=CC(=CC=C2)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=CC=C1)OCC=CC2=CC(=CC=C2)Br

> <PUBCHEM_CACTVS_TPSA>
9.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
302.03063

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  1
14  16  8
15  17  8
16  18  8
17  18  8
3  5  8
3  8  8
4  5  8
4  9  8
7  14  8
7  15  8
8  11  8
9  11  8

$$$$