65326137
  -OEChem-05152402332D

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    2.0000   -2.2500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.2500    0.0000 O   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
    4.5981    3.2500    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
    5.4641    3.7500    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
    5.4641    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    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
    3.7320    0.7500    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
    4.5981   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -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
    2.8660   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.2500    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
    5.4641   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    3.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    3.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    4.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    5.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  4 17  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 13  1  0  0  0  0
  9 26  1  0  0  0  0
 10 14  2  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 17  2  0  0  0  0
 15 32  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65326137

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
279

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAEAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgBAAAABrASgmAIyBoAABACAAiBCAAACCAAgIAQIiAAGCKgMJiKEMRqCOCCkwBEIqhfAwLAOIBABAAAAgABAIAIAAAEAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-bromo-4-methoxy-2-[[4-(2-methoxyethyl)phenoxy]methyl]benzene

> <PUBCHEM_IUPAC_CAS_NAME>
1-bromo-4-methoxy-2-[[4-(2-methoxyethyl)phenoxy]methyl]benzene

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-bromo-4-methoxy-2-[[4-(2-methoxyethyl)phenoxy]methyl]benzene

> <PUBCHEM_IUPAC_NAME>
1-bromo-4-methoxy-2-[[4-(2-methoxyethyl)phenoxy]methyl]benzene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-bromanyl-4-methoxy-2-[[4-(2-methoxyethyl)phenoxy]methyl]benzene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-bromo-4-methoxy-2-[[4-(2-methoxyethyl)phenoxy]methyl]benzene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H19BrO3/c1-19-10-9-13-3-5-15(6-4-13)21-12-14-11-16(20-2)7-8-17(14)18/h3-8,11H,9-10,12H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
MCOVNLRIWDPJJT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
350.05176

> <PUBCHEM_MOLECULAR_FORMULA>
C17H19BrO3

> <PUBCHEM_MOLECULAR_WEIGHT>
351.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
COCCC1=CC=C(C=C1)OCC2=C(C=CC(=C2)OC)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
COCCC1=CC=C(C=C1)OCC2=C(C=CC(=C2)OC)Br

> <PUBCHEM_CACTVS_TPSA>
27.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
350.05176

> <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>
10  14  8
12  15  8
12  16  8
15  17  8
16  18  8
17  19  8
18  19  8
5  10  8
5  9  8
7  13  8
7  14  8
9  13  8

$$$$