70489366
  -OEChem-04162406102D

 29 29  0     0  0  0  0  0  0999 V2000
    6.3301   -0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -1.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -1.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -1.9527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -1.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    2.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    3.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.1550    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  7  1  0  0  0  0
  2 15  1  0  0  0  0
  3 13  1  0  0  0  0
  3 29  1  0  0  0  0
  4 12  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 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>
70489366

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
205

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASgmAIyBoAABgCIAqBSAAACCAAkIAAIiAEGCMgNNjaENRqCOWCk4BELqYfKyLCOAQABAAAIAAACAAIAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[5-(2-hydroxyethoxy)-2-methoxy-phenyl]ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-[5-(2-hydroxyethoxy)-2-methoxyphenyl]ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[5-(2-hydroxyethoxy)-2-methoxyphenyl]ethanone

> <PUBCHEM_IUPAC_NAME>
1-[5-(2-hydroxyethoxy)-2-methoxyphenyl]ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[5-(2-hydroxyethyloxy)-2-methoxy-phenyl]ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[5-(2-hydroxyethoxy)-2-methoxy-phenyl]ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H14O4/c1-8(13)10-7-9(15-6-5-12)3-4-11(10)14-2/h3-4,7,12H,5-6H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
YBVBFZIJHDEWJG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.9

> <PUBCHEM_EXACT_MASS>
210.08920892

> <PUBCHEM_MOLECULAR_FORMULA>
C11H14O4

> <PUBCHEM_MOLECULAR_WEIGHT>
210.23

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1=C(C=CC(=C1)OCCO)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C1=C(C=CC(=C1)OCCO)OC

> <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>
5  7  8
5  8  8
6  8  8
6  9  8
7  10  8
9  10  8

$$$$