19360941
  -OEChem-04172422342D

 32 32  0     0  0  0  0  0  0999 V2000
    2.0000    2.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    3.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    2.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    1.0850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    1.0850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    3.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    4.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    1.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    2.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2 16  1  0  0  0  0
  2 32  1  0  0  0  0
  3 16  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  2  0  0  0  0
 12 29  1  0  0  0  0
 13 15  2  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19360941

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
248

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADQSAmAAyCIAAAgCIAqDSCAACAAAkAAAIiAEACMgIJjKAFRCAcQAkwAEImYeIyPCOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(2-ethylbutanoyl)benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-(2-ethyl-1-oxobutyl)benzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(2-ethylbutanoyl)benzoic acid

> <PUBCHEM_IUPAC_NAME>
4-(2-ethylbutanoyl)benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(2-ethylbutanoyl)benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(2-ethylbutanoyl)benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H16O3/c1-3-9(4-2)12(14)10-5-7-11(8-6-10)13(15)16/h5-9H,3-4H2,1-2H3,(H,15,16)

> <PUBCHEM_IUPAC_INCHIKEY>
IFKUGHAQCYCFNY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.4

> <PUBCHEM_EXACT_MASS>
220.109944368

> <PUBCHEM_MOLECULAR_FORMULA>
C13H16O3

> <PUBCHEM_MOLECULAR_WEIGHT>
220.26

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

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

> <PUBCHEM_CACTVS_TPSA>
54.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
220.109944368

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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
8  11  8
8  12  8

$$$$