69233354
  -OEChem-04262423502D

 36 36  0     1  0  0  0  0  0999 V2000
    3.7320   -1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -2.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -2.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    1.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    2.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    3.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    3.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781   -3.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -3.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    3.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    4.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2 11  2  0  0  0  0
  3 16  1  0  0  0  0
  3 36  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 19  1  0  0  0  0
  6 13  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  2  0  0  0  0
 10 18  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 17  2  0  0  0  0
 14 30  1  0  0  0  0
 15 17  1  0  0  0  0
 15 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69233354

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
288

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADBSgmAIyDoAABgCIAqDSCAICCAAkIAAIiAFGCMgNJjKENR6CeSCkwBELqYeKyLCOAAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(3-butanoylphenoxy)butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[3-(1-oxobutyl)phenoxy]butanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(3-butanoylphenoxy)butanoic acid

> <PUBCHEM_IUPAC_NAME>
2-(3-butanoylphenoxy)butanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(3-butanoylphenoxy)butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3-butyrylphenoxy)butyric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H18O4/c1-3-6-12(15)10-7-5-8-11(9-10)18-13(4-2)14(16)17/h5,7-9,13H,3-4,6H2,1-2H3,(H,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
XGPDUDNCAAYVSJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
250.12050905

> <PUBCHEM_MOLECULAR_FORMULA>
C14H18O4

> <PUBCHEM_MOLECULAR_WEIGHT>
250.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC(=O)C1=CC(=CC=C1)OC(CC)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC(=O)C1=CC(=CC=C1)OC(CC)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
63.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
250.12050905

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
14  17  8
15  17  8
5  6  3
8  12  8
8  14  8
9  12  8
9  15  8

$$$$