70334582
  -OEChem-04252403582D

 42 43  0     0  0  0  0  0  0999 V2000
    7.1962    5.2500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2500    0.0000 O   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
    3.7320   -3.7500    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
    6.3301   -0.2500    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
    5.4641   -0.7500    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
    5.4641   -3.7500    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
    2.0000   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -2.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -2.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -2.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -4.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  2  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 13  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  1  0  0  0  0
 11 32  1  0  0  0  0
 12 15  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  2  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 39  1  0  0  0  0
 18 20  2  0  0  0  0
 18 40  1  0  0  0  0
 19 21  2  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70334582

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
264

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAEAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgBAAAABrASgmAIyBoAABACAAiBCAAACCAAgIAQIiAAGCKgMJiKEMRqCOCClwBEIqheAwKAOgBAAAAAQAAAAIAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-bromo-4-[3-[(2-ethylphenyl)methoxy]propoxy]benzene

> <PUBCHEM_IUPAC_CAS_NAME>
1-bromo-4-[3-[(2-ethylphenyl)methoxy]propoxy]benzene

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-bromo-4-[3-[(2-ethylphenyl)methoxy]propoxy]benzene

> <PUBCHEM_IUPAC_NAME>
1-bromo-4-[3-[(2-ethylphenyl)methoxy]propoxy]benzene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-bromanyl-4-[3-[(2-ethylphenyl)methoxy]propoxy]benzene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-bromo-4-[3-(2-ethylbenzyl)oxypropoxy]benzene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H21BrO2/c1-2-15-6-3-4-7-16(15)14-20-12-5-13-21-18-10-8-17(19)9-11-18/h3-4,6-11H,2,5,12-14H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
YXRUZQYVUSFQKK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
348.07249

> <PUBCHEM_MOLECULAR_FORMULA>
C18H21BrO2

> <PUBCHEM_MOLECULAR_WEIGHT>
349.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=CC=CC=C1COCCCOC2=CC=C(C=C2)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=CC=CC=C1COCCCOC2=CC=C(C=C2)Br

> <PUBCHEM_CACTVS_TPSA>
18.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
348.07249

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
11  14  8
12  15  8
14  15  8
16  17  8
16  18  8
17  19  8
18  20  8
19  21  8
20  21  8
4  11  8
4  5  8
5  12  8

$$$$