69986481
  -OEChem-05042420272D

 34 33  0     0  0  0  0  0  0999 V2000
    5.6720    2.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    7.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9399    0.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    3.8700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    7.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    8.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7500    6.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1486    7.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5939    2.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953    2.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1580    8.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    8.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9180    8.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0180    0.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4165    1.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9399    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7130    3.8331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9399    4.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0930    4.9069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  7  2  0  0  0  0
  3 15  1  0  0  0  0
  3 30  1  0  0  0  0
  4 16  1  0  0  0  0
  4 34  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8 14  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  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
M  END
> <PUBCHEM_COMPOUND_CID>
69986481

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
173

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASgmAIyBoAABgCIAqBSAAACCAAkIAAIiAEGCMgNNjKENRqCOSCkwBELqYeIzKDOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[4-(2-hydroxyethoxy)phenyl]propan-1-one;methanol

> <PUBCHEM_IUPAC_CAS_NAME>
1-[4-(2-hydroxyethoxy)phenyl]-1-propanone;methanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[4-(2-hydroxyethoxy)phenyl]propan-1-one;methanol

> <PUBCHEM_IUPAC_NAME>
1-[4-(2-hydroxyethoxy)phenyl]propan-1-one;methanol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[4-(2-hydroxyethyloxy)phenyl]propan-1-one;methanol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[4-(2-hydroxyethoxy)phenyl]propan-1-one;methanol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H14O3.CH4O/c1-2-11(13)9-3-5-10(6-4-9)14-8-7-12;1-2/h3-6,12H,2,7-8H2,1H3;2H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
QIVIOVUZKSFZGV-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
226.12050905

> <PUBCHEM_MOLECULAR_FORMULA>
C12H18O4

> <PUBCHEM_MOLECULAR_WEIGHT>
226.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=O)C1=CC=C(C=C1)OCCO.CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(=O)C1=CC=C(C=C1)OCCO.CO

> <PUBCHEM_CACTVS_TPSA>
66.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
226.12050905

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
5  10  8
5  9  8
6  11  8
6  12  8
9  11  8

$$$$