58083361
  -OEChem-04192402402D

 36 36  0     0  0  0  0  0  0999 V2000
    2.0000    0.5000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    3.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    2.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -3.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -2.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -5.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -3.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3  8  1  0  0  0  0
  3 16  1  0  0  0  0
  4 15  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  2  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58083361

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
190

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAEAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgBAAAABrASgmAIyBoAABACAAiBCAAACCAAgIAQIiAAGCKgNJiKEMRqCOCCkwBEKqheAwLAOABABAAAAgAAAIAIAAAEAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-bromo-4-(2-methoxyethoxy)-2-(3-methoxypropyl)benzene

> <PUBCHEM_IUPAC_CAS_NAME>
1-bromo-4-(2-methoxyethoxy)-2-(3-methoxypropyl)benzene

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-bromo-4-(2-methoxyethoxy)-2-(3-methoxypropyl)benzene

> <PUBCHEM_IUPAC_NAME>
1-bromo-4-(2-methoxyethoxy)-2-(3-methoxypropyl)benzene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-bromanyl-4-(2-methoxyethoxy)-2-(3-methoxypropyl)benzene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-bromo-4-(2-methoxyethoxy)-2-(3-methoxypropyl)benzene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H19BrO3/c1-15-7-3-4-11-10-12(5-6-13(11)14)17-9-8-16-2/h5-6,10H,3-4,7-9H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
FRHNLKDWJOKIMZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
302.05176

> <PUBCHEM_MOLECULAR_FORMULA>
C13H19BrO3

> <PUBCHEM_MOLECULAR_WEIGHT>
303.19

> <PUBCHEM_OPENEYE_CAN_SMILES>
COCCCC1=C(C=CC(=C1)OCCOC)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
COCCCC1=C(C=CC(=C1)OCCOC)Br

> <PUBCHEM_CACTVS_TPSA>
27.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
302.05176

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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  13  8
7  10  8
7  9  8
9  11  8

$$$$