72200983
  -OEChem-04252409592D

 54 54  0     1  0  0  0  0  0999 V2000
    6.3301    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    6.7500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.6603    5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    5.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.7942    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -3.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -3.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -2.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -5.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -4.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -4.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -5.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -6.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -6.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -6.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -7.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -7.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403    3.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    4.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    6.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
  2 24  1  0  0  0  0
  2 54  1  0  0  0  0
  3 21  2  0  0  0  0
  4 25  1  0  0  0  0
  5 25  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 15  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  2  0  0  0  0
 17 47  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 48  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 22 23  2  0  0  0  0
 22 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 25  1  0  0  0  0
 24 53  1  0  0  0  0
M  CHG  1   4  -1
M  END
> <PUBCHEM_COMPOUND_CID>
72200983

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
377

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADBSgmAIyDoAABgCIAqDSCAICCAAkIAAIiAFGCMgNNjaENRqCeSCk4BEJqYeLyLCOAAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(3-decoxyphenyl)-2-hydroxy-4-oxo-butanoate

> <PUBCHEM_IUPAC_CAS_NAME>
4-(3-decoxyphenyl)-2-hydroxy-4-oxobutanoate

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(3-decoxyphenyl)-2-hydroxy-4-oxobutanoate

> <PUBCHEM_IUPAC_NAME>
4-(3-decoxyphenyl)-2-hydroxy-4-oxobutanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(3-decoxyphenyl)-2-oxidanyl-4-oxidanylidene-butanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(3-decoxyphenyl)-2-hydroxy-4-keto-butyrate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H30O5/c1-2-3-4-5-6-7-8-9-13-25-17-12-10-11-16(14-17)18(21)15-19(22)20(23)24/h10-12,14,19,22H,2-9,13,15H2,1H3,(H,23,24)/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
WMFNBPRTTMUHOA-UHFFFAOYSA-M

> <PUBCHEM_XLOGP3_AA>
5.6

> <PUBCHEM_EXACT_MASS>
349.20149902

> <PUBCHEM_MOLECULAR_FORMULA>
C20H29O5-

> <PUBCHEM_MOLECULAR_WEIGHT>
349.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCOC1=CC=CC(=C1)C(=O)CC(C(=O)[O-])O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCOC1=CC=CC(=C1)C(=O)CC(C(=O)[O-])O

> <PUBCHEM_CACTVS_TPSA>
86.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
349.20149902

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
16  17  8
16  19  8
17  18  8
18  22  8
19  23  8
24  2  3
22  23  8

$$$$