70489367
  -OEChem-04262414262D

 29 29  0     0  0  0  0  0  0999 V2000
    3.4030   -1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150   -2.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -1.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    1.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116    2.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -2.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -2.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771    3.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571    4.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3  9  2  0  0  0  0
  4 14  1  0  0  0  0
  4 29  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7 16  1  0  0  0  0
  8 12  2  0  0  0  0
  8 17  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 14  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70489367

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
193

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASgmAIyBoAABgCIAqBSAAICCAAkIAAIiAFGCMgNNjKENR6COSCkwBELqYeK6LyOAAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[3-(2-hydroxyethoxy)phenyl]-2-methoxy-ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-[3-(2-hydroxyethoxy)phenyl]-2-methoxyethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[3-(2-hydroxyethoxy)phenyl]-2-methoxyethanone

> <PUBCHEM_IUPAC_NAME>
1-[3-(2-hydroxyethoxy)phenyl]-2-methoxyethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[3-(2-hydroxyethyloxy)phenyl]-2-methoxy-ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[3-(2-hydroxyethoxy)phenyl]-2-methoxy-ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H14O4/c1-14-8-11(13)9-3-2-4-10(7-9)15-6-5-12/h2-4,7,12H,5-6,8H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
VHCYXDDBBYKIHV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.8

> <PUBCHEM_EXACT_MASS>
210.08920892

> <PUBCHEM_MOLECULAR_FORMULA>
C11H14O4

> <PUBCHEM_MOLECULAR_WEIGHT>
210.23

> <PUBCHEM_OPENEYE_CAN_SMILES>
COCC(=O)C1=CC(=CC=C1)OCCO

> <PUBCHEM_OPENEYE_ISO_SMILES>
COCC(=O)C1=CC(=CC=C1)OCCO

> <PUBCHEM_CACTVS_TPSA>
55.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
210.08920892

> <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
5  7  8
5  8  8
6  10  8
6  7  8
8  12  8

$$$$