65326234
  -OEChem-04252400432D

 32 32  0     0  0  0  0  0  0999 V2000
    2.0000   -0.7500    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   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    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
    5.4641    3.2500    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
    3.7320   -0.7500    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
    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
    4.5981   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2500    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
    5.6762    1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    2.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    3.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    4.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  2  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65326234

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
164

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAEAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgBAAAABrASgmAIyBoAABACAAiBCAAACCAAgIAQIiAAGCKgMJiKEMRqCMCAkwBEIqhfAwDAOABABAAAAgAAAIAIAAAEAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
1-bromo-2-(butoxymethyl)-4-methoxybenzene

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-bromo-2-(butoxymethyl)-4-methoxybenzene

> <PUBCHEM_IUPAC_NAME>
1-bromo-2-(butoxymethyl)-4-methoxybenzene

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H17BrO2/c1-3-4-7-15-9-10-8-11(14-2)5-6-12(10)13/h5-6,8H,3-4,7,9H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
QGOOVARLUFEQMO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
272.04119

> <PUBCHEM_MOLECULAR_FORMULA>
C12H17BrO2

> <PUBCHEM_MOLECULAR_WEIGHT>
273.17

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCOCC1=C(C=CC(=C1)OC)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCOCC1=C(C=CC(=C1)OC)Br

> <PUBCHEM_CACTVS_TPSA>
18.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
272.04119

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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  12  8
11  13  8
12  14  8
13  14  8
8  10  8
8  11  8

$$$$