69136523
  -OEChem-04262417252D

 38 38  0     0  0  0  0  0  0999 V2000
    4.5981    0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    2.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    3.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    5.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    4.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -1.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -0.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.8574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -1.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722    4.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522    5.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -2.3574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -3.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -4.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -3.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
  2 17  1  0  0  0  0
  3  8  2  0  0  0  0
  4 18  1  0  0  0  0
  4 38  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 14  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  2  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 16  2  0  0  0  0
 12 28  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69136523

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
230

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASgmAIyBoAABgCIAqBSAAACCAAkIAAIiAEGCMgNNjKENRqCOSCkwBELqYeKyLCOAAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[3-[2-(2-hydroxyethoxy)ethoxy]phenyl]butan-1-one

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H20O4/c1-2-4-14(16)12-5-3-6-13(11-12)18-10-9-17-8-7-15/h3,5-6,11,15H,2,4,7-10H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
KHBPSCGGXNUNHP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
252.13615911

> <PUBCHEM_MOLECULAR_FORMULA>
C14H20O4

> <PUBCHEM_MOLECULAR_WEIGHT>
252.31

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

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

> <PUBCHEM_CACTVS_TPSA>
55.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
252.13615911

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
12  16  8
15  16  8
7  10  8
7  12  8
9  10  8
9  15  8

$$$$