71337268
  -OEChem-05122406212D

 33 33  0     0  0  0  0  0  0999 V2000
    6.8671    0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451    0.6074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437    1.2977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210    2.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225    2.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    0.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    0.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9791   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2191   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  3 15  1  0  0  0  0
  3 32  1  0  0  0  0
  4 16  1  0  0  0  0
  4 33  1  0  0  0  0
  5 14  2  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  2  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 15  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 16  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 17  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  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
M  END
> <PUBCHEM_COMPOUND_CID>
71337268

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
231

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASgmAIyBoAABgCIAqBSAAACCAAkIAAIiAEGiMgNNjKENRqCOSKkwBELqYeKzLDOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[3,4-bis(2-hydroxyethoxy)phenyl]ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-[3,4-bis(2-hydroxyethoxy)phenyl]ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[3,4-bis(2-hydroxyethoxy)phenyl]ethanone

> <PUBCHEM_IUPAC_NAME>
1-[3,4-bis(2-hydroxyethoxy)phenyl]ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[3,4-bis(2-hydroxyethyloxy)phenyl]ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[3,4-bis(2-hydroxyethoxy)phenyl]ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H16O5/c1-9(15)10-2-3-11(16-6-4-13)12(8-10)17-7-5-14/h2-3,8,13-14H,4-7H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZCGJAKDLYCIJND-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
0.4

> <PUBCHEM_EXACT_MASS>
240.09977361

> <PUBCHEM_MOLECULAR_FORMULA>
C12H16O5

> <PUBCHEM_MOLECULAR_WEIGHT>
240.25

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

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

> <PUBCHEM_CACTVS_TPSA>
76

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
240.09977361

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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  11  8
6  7  8
6  9  8
7  10  8
8  11  8
8  9  8

$$$$