68584580
  -OEChem-05112423112D

 33 34  0     1  0  0  0  0  0999 V2000
    3.7320   -3.7500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7500    0.0000 C   0  0  3  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
    3.7320   -0.7500    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
    2.8660   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2500    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
    4.5981   -1.2500    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
    4.5981   -2.2500    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
    2.0000   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 19  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  6 16  1  0  0  0  0
  7 20  1  0  0  0  0
  8 14  1  0  0  0  0
  8 21  1  0  0  0  0
  9 15  2  0  0  0  0
  9 22  1  0  0  0  0
 10 18  2  0  0  0  0
 10 23  1  0  0  0  0
 11 13  2  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 13 25  1  0  0  0  0
 14 17  2  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68584580

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
260

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4IAAAEAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgBAAAABrBSgmAIyBoAABACAAiBCAAACCAAgIAQIiAAGCKgMJiKEMRqCOCCkwBEIqheAwLAOABABAAAAgAAAIAIAAAEAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-bromo-2-methyl-4-(1-phenylallyloxy)benzene

> <PUBCHEM_IUPAC_CAS_NAME>
1-bromo-2-methyl-4-(1-phenylprop-2-enoxy)benzene

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-bromo-2-methyl-4-(1-phenylprop-2-enoxy)benzene

> <PUBCHEM_IUPAC_NAME>
1-bromo-2-methyl-4-(1-phenylprop-2-enoxy)benzene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-bromanyl-2-methyl-4-(1-phenylprop-2-enoxy)benzene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-bromo-2-methyl-4-(1-phenylallyloxy)benzene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H15BrO/c1-3-16(13-7-5-4-6-8-13)18-14-9-10-15(17)12(2)11-14/h3-11,16H,1H2,2H3

> <PUBCHEM_IUPAC_INCHIKEY>
XERKCSOYYYSRRM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.3

> <PUBCHEM_EXACT_MASS>
302.03063

> <PUBCHEM_MOLECULAR_FORMULA>
C16H15BrO

> <PUBCHEM_MOLECULAR_WEIGHT>
303.19

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=CC(=C1)OC(C=C)C2=CC=CC=C2)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=CC(=C1)OC(C=C)C2=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>
1

> <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>
11  13  8
12  13  8
14  17  8
15  17  8
3  10  3
4  8  8
4  9  8
5  11  8
5  7  8
6  12  8
6  7  8
8  14  8
9  15  8

$$$$