70006314
  -OEChem-04192407052D

 47 48  0     1  0  0  0  0  0999 V2000
    2.0000    3.2500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641   -2.7500    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   -3.7500    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
    6.3301   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.2500    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
    4.5981    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7500    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
    4.5981    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7500    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
    2.8660    3.7500    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
    2.8660    4.7500    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
    3.7320    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -2.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -2.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -2.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -2.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -3.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -4.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -4.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -3.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101   -5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501   -5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  9  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 40  1  0  0  0  0
 13 16  2  0  0  0  0
 13 41  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 44  1  0  0  0  0
 20 22  1  0  0  0  0
 20 45  1  0  0  0  0
 21 22  2  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70006314

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
285

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4IAAAEAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgBAAAABrQSgmAIyBoAABACAAiBCAAACCAAgIAQIiAAGCKgMJiKEMRqCOCCkwBEIqheAwPAOoAAAAAAAgABAAAAAAAEAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-bromo-2-[4-(2-ethylhexoxy)phenyl]benzene

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-bromo-2-[4-(2-ethylhexoxy)phenyl]benzene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H25BrO/c1-3-5-8-16(4-2)15-22-18-13-11-17(12-14-18)19-9-6-7-10-20(19)21/h6-7,9-14,16H,3-5,8,15H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
JOIHSSDJHGVHPE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
7.3

> <PUBCHEM_EXACT_MASS>
360.10888

> <PUBCHEM_MOLECULAR_FORMULA>
C20H25BrO

> <PUBCHEM_MOLECULAR_WEIGHT>
361.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC(CC)COC1=CC=C(C=C1)C2=CC=CC=C2Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC(CC)COC1=CC=C(C=C1)C2=CC=CC=C2Br

> <PUBCHEM_CACTVS_TPSA>
9.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
360.10888

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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  12  8
11  13  8
12  15  8
13  16  8
14  15  8
14  16  8
17  18  8
17  19  8
18  20  8
19  21  8
20  22  8
21  22  8
3  5  3

$$$$