69136458
  -OEChem-04262402402D

 33 33  0     0  0  0  0  0  0999 V2000
    4.5981    1.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    3.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    2.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    1.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    2.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    2.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    3.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162    4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762    4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -3.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -2.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 13  1  0  0  0  0
  2 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 33  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  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 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69136458

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
262

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASgmAIyDoAABgCIAqDSCAICCAAkIAAIiAFGCMgNJjKENR6COSCkwBELqYeKyPCOAAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(3-pentanoylphenoxy)acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[3-(1-oxopentyl)phenoxy]acetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(3-pentanoylphenoxy)acetic acid

> <PUBCHEM_IUPAC_NAME>
2-(3-pentanoylphenoxy)acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(3-pentanoylphenoxy)ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3-valerylphenoxy)acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H16O4/c1-2-3-7-12(14)10-5-4-6-11(8-10)17-9-13(15)16/h4-6,8H,2-3,7,9H2,1H3,(H,15,16)

> <PUBCHEM_IUPAC_INCHIKEY>
DWCNICFACUMHGR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.3

> <PUBCHEM_EXACT_MASS>
236.10485899

> <PUBCHEM_MOLECULAR_FORMULA>
C13H16O4

> <PUBCHEM_MOLECULAR_WEIGHT>
236.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC(=O)C1=CC(=CC=C1)OCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC(=O)C1=CC(=CC=C1)OCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
63.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
236.10485899

> <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>
11  13  8
12  14  8
13  15  8
14  15  8
9  11  8
9  12  8

$$$$