69097421
  -OEChem-04242403272D

 45 46  0     0  0  0  0  0  0999 V2000
    4.5981    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.2500    0.0000 O   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
    2.8660   -3.7500    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
    2.0000   -4.2500    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
    4.5981   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.2500    0.0000 C   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
    5.4641   -1.2500    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
    5.4641    1.7500    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
    7.1962    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.2500    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
    8.9282    3.7500    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
    8.9282    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -2.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -2.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -4.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -3.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -3.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -4.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.9400    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
    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
    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
    8.0622    2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  8 11  2  0  0  0  0
  8 29  1  0  0  0  0
  9 12  2  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  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 41  1  0  0  0  0
 18 20  2  0  0  0  0
 18 42  1  0  0  0  0
 19 21  2  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69097421

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
248

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAAAAAADASgmAIyBoAABACAAiBCAAACCAAgIAAIiAAGCIgNJiKEMRqCOCCkwBEKqAeAwLAOAAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(2-benzyloxyethoxy)-3-butyl-benzene

> <PUBCHEM_IUPAC_CAS_NAME>
1-butyl-3-(2-phenylmethoxyethoxy)benzene

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-butyl-3-(2-phenylmethoxyethoxy)benzene

> <PUBCHEM_IUPAC_NAME>
1-butyl-3-(2-phenylmethoxyethoxy)benzene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-butyl-3-(2-phenylmethoxyethoxy)benzene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(2-benzoxyethoxy)-3-butyl-benzene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H24O2/c1-2-3-8-17-11-7-12-19(15-17)21-14-13-20-16-18-9-5-4-6-10-18/h4-7,9-12,15H,2-3,8,13-14,16H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
CWBVWIODIWOBHW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
284.177630004

> <PUBCHEM_MOLECULAR_FORMULA>
C19H24O2

> <PUBCHEM_MOLECULAR_WEIGHT>
284.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC1=CC(=CC=C1)OCCOCC2=CC=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC1=CC(=CC=C1)OCCOCC2=CC=CC=C2

> <PUBCHEM_CACTVS_TPSA>
18.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
284.177630004

> <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  12  8
16  17  8
16  18  8
17  19  8
18  20  8
19  21  8
20  21  8
5  7  8
5  8  8
7  9  8
8  11  8
9  12  8

$$$$