70490059
  -OEChem-05062422432D

 34 34  0     0  0  0  0  0  0999 V2000
    4.5981   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    2.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    3.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722    3.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522    5.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2 13  1  0  0  0  0
  2 16  1  0  0  0  0
  3 15  1  0  0  0  0
  3 17  1  0  0  0  0
  4 12  2  0  0  0  0
  5 16  2  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 19  1  0  0  0  0
  9 13  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 22  1  0  0  0  0
 11 14  1  0  0  0  0
 11 23  1  0  0  0  0
 12 15  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70490059

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
277

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADASgmAIyDoAABACIAqDSCAICCAAkIAAIiAFGCMgNJjKENR6COSCkwBEKqYeK6LyOAAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[3-(2-methoxyacetyl)phenoxy]ethyl acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid 2-[3-(2-methoxy-1-oxoethyl)phenoxy]ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[3-(2-methoxyacetyl)phenoxy]ethyl acetate

> <PUBCHEM_IUPAC_NAME>
2-[3-(2-methoxyacetyl)phenoxy]ethyl acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[3-(2-methoxyethanoyl)phenoxy]ethyl ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid 2-[3-(2-methoxyacetyl)phenoxy]ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H16O5/c1-10(14)17-6-7-18-12-5-3-4-11(8-12)13(15)9-16-2/h3-5,8H,6-7,9H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
VZVJQINMQQDGCJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.4

> <PUBCHEM_EXACT_MASS>
252.09977361

> <PUBCHEM_MOLECULAR_FORMULA>
C13H16O5

> <PUBCHEM_MOLECULAR_WEIGHT>
252.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OCCOC1=CC=CC(=C1)C(=O)COC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)OCCOC1=CC=CC(=C1)C(=O)COC

> <PUBCHEM_CACTVS_TPSA>
61.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
252.09977361

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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
11  14  8
6  10  8
6  8  8
7  11  8
7  8  8

$$$$