65326088
  -OEChem-04182421442D

 44 44  0     0  0  0  0  0  0999 V2000
    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   -4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.2500    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
    7.1962    3.7500    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
    7.1962    4.7500    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
    8.0622    5.2500    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
    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
    5.4641   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    2.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    3.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    3.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    5.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    4.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722    4.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522    5.7869    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
    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
    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 15  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3 16  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 39  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65326088

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
211

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAEAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgBAAAABrASgmAIyBoAABACAAiBCAAACCAAgIAQIiAAGCKgMJiKEMRqCMCAkwBEIqhfAwLAOABABAAAAgAAAIAIAAAEAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-bromo-4-methoxy-2-(octoxymethyl)benzene

> <PUBCHEM_IUPAC_CAS_NAME>
1-bromo-4-methoxy-2-(octoxymethyl)benzene

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-bromo-4-methoxy-2-(octoxymethyl)benzene

> <PUBCHEM_IUPAC_NAME>
1-bromo-4-methoxy-2-(octoxymethyl)benzene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-bromanyl-4-methoxy-2-(octoxymethyl)benzene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-bromo-4-methoxy-2-(octoxymethyl)benzene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H25BrO2/c1-3-4-5-6-7-8-11-19-13-14-12-15(18-2)9-10-16(14)17/h9-10,12H,3-8,11,13H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
OCVMIUZCJOYLSC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.7

> <PUBCHEM_EXACT_MASS>
328.10379

> <PUBCHEM_MOLECULAR_FORMULA>
C16H25BrO2

> <PUBCHEM_MOLECULAR_WEIGHT>
329.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCOCC1=C(C=CC(=C1)OC)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCOCC1=C(C=CC(=C1)OC)Br

> <PUBCHEM_CACTVS_TPSA>
18.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
328.10379

> <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>
13  14  8
13  15  8
14  16  8
15  17  8
16  18  8
17  18  8

$$$$