70291513
  -OEChem-05092416082D

 38 39  0     0  0  0  0  0  0999 V2000
    2.0000    2.7500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 O   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
    4.5981   -2.7500    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
    4.5981   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.7500    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
    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
    4.5981    0.2500    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
    4.5981    1.2500    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
    2.8660    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.2500    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
    4.5981    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -3.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -4.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -4.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -5.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401   -4.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  2  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 35  1  0  0  0  0
 17 19  1  0  0  0  0
 17 36  1  0  0  0  0
 18 19  2  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70291513

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
235

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4IAAAEAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgBAAAABrASgmAIyBoAABACAAiBCAAACCAAgIAQIiAAGCKgMJiKEMRqCOCCkwBEIqheAwPAOoAAAAAAAgABAAAAAAAEAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-bromo-2-(4-pentoxyphenyl)benzene

> <PUBCHEM_IUPAC_CAS_NAME>
1-bromo-2-(4-pentoxyphenyl)benzene

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-bromo-2-(4-pentoxyphenyl)benzene

> <PUBCHEM_IUPAC_NAME>
1-bromo-2-(4-pentoxyphenyl)benzene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-bromanyl-2-(4-pentoxyphenyl)benzene

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H19BrO/c1-2-3-6-13-19-15-11-9-14(10-12-15)16-7-4-5-8-17(16)18/h4-5,7-12H,2-3,6,13H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
AQLPKXNSMPPWPD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
6.4

> <PUBCHEM_EXACT_MASS>
318.06193

> <PUBCHEM_MOLECULAR_FORMULA>
C17H19BrO

> <PUBCHEM_MOLECULAR_WEIGHT>
319.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCOC1=CC=C(C=C1)C2=CC=CC=C2Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCOC1=CC=C(C=C1)C2=CC=CC=C2Br

> <PUBCHEM_CACTVS_TPSA>
9.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
318.06193

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
10  15  8
10  16  8
11  13  8
12  14  8
15  17  8
16  18  8
17  19  8
18  19  8
8  11  8
8  12  8
9  13  8
9  14  8

$$$$