69363635
  -OEChem-05092401072D

 25 25  0     1  0  0  0  0  0999 V2000
    2.8660   -0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6900    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -2.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -1.6531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    2.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    3.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  1  0  0  0  0
  2 25  1  0  0  0  0
  3 11  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  8 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
 12 19  1  0  0  0  0
 12 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
 13 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69363635

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
179

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASwmAMyDoAABgCIAqBSAAACCAAkIAAIiAEGCMgcNjKENRqCOSCkwBEMqYeKyLCOAAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H12O3/c1-7(11)9-4-3-5-10(6-9)13-8(2)12/h3-6,8,12H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
SQNFJDNLWSCYRH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.7

> <PUBCHEM_EXACT_MASS>
180.078644241

> <PUBCHEM_MOLECULAR_FORMULA>
C10H12O3

> <PUBCHEM_MOLECULAR_WEIGHT>
180.20

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(O)OC1=CC=CC(=C1)C(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(O)OC1=CC=CC(=C1)C(=O)C

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
180.078644241

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
7  2  3
4  6  8
4  8  8
5  6  8
5  9  8
8  10  8
9  10  8

$$$$