70643294
  -OEChem-05062409232D

 34 34  0     1  0  0  0  0  0999 V2000
    2.8660    1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.3450    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -0.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    0.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -1.3081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -2.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    3.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    2.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    2.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    3.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
  2 14  1  0  0  0  0
  2 31  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 20  1  0  0  0  0
  9 13  2  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 15  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 13 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70643294

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
227

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADQSAmAIyDoAABgCIAiDSCAACCAAgIAAIiAEGCIgMJjKEMRqAcCAkwBEIqAeIyOCOIAACAAAIAABAAAQAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-ethyl-4-methoxy-phenyl)-2-methyl-propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-ethyl-4-methoxyphenyl)-2-methylpropanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-ethyl-4-methoxyphenyl)-2-methylpropanoic acid

> <PUBCHEM_IUPAC_NAME>
3-(3-ethyl-4-methoxyphenyl)-2-methylpropanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-ethyl-4-methoxy-phenyl)-2-methyl-propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-ethyl-4-methoxy-phenyl)-2-methyl-propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H18O3/c1-4-11-8-10(5-6-12(11)16-3)7-9(2)13(14)15/h5-6,8-9H,4,7H2,1-3H3,(H,14,15)

> <PUBCHEM_IUPAC_INCHIKEY>
KVEPRZTXYBOTMJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
222.125594432

> <PUBCHEM_MOLECULAR_FORMULA>
C13H18O3

> <PUBCHEM_MOLECULAR_WEIGHT>
222.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=C(C=CC(=C1)CC(C)C(=O)O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=C(C=CC(=C1)CC(C)C(=O)O)OC

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
222.125594432

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
12  13  8
5  10  3
6  8  8
6  9  8
7  12  8
7  8  8
9  13  8

$$$$