69136034
  -OEChem-05231305522D

 35 35  0     0  0  0  0  0  0999 V2000
    4.5981    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.3100    0.0000 C   0  0  0  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
    3.7320   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -1.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -0.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.6074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -1.2977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    3.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    3.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -2.1074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -2.7977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -4.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -3.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  0  0  0  0
  3 10  2  0  0  0  0
  4 17  1  0  0  0  0
  4 35  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  2  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69136034

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
218

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASgmAIyBoAABgCIAqBSAAACCAAkIAAIiAEGCMgNNjKENRqCOSCkwBELqYeKyLCOAAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[3-[2-(2-hydroxyethoxy)ethoxy]phenyl]propan-1-one

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

> <PUBCHEM_IUPAC_NAME>
1-[3-[2-(2-hydroxyethoxy)ethoxy]phenyl]propan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[3-[2-(2-hydroxyethyloxy)ethoxy]phenyl]propan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[3-[2-(2-hydroxyethoxy)ethoxy]phenyl]propan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H18O4/c1-2-13(15)11-4-3-5-12(10-11)17-9-8-16-7-6-14/h3-5,10,14H,2,6-9H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
MXDUGVVWRXBGIU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
238.120509

> <PUBCHEM_MOLECULAR_FORMULA>
C13H18O4

> <PUBCHEM_MOLECULAR_WEIGHT>
238.27962

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=O)C1=CC(=CC=C1)OCCOCCO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(=O)C1=CC(=CC=C1)OCCOCCO

> <PUBCHEM_CACTVS_TPSA>
55.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
238.120509

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  14  8
13  14  8
5  12  8
5  9  8
7  13  8
7  9  8

$$$$