70528629
  -OEChem-05032423502D

 31 31  0     1  0  0  0  0  0999 V2000
    2.5369   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450    1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4231   -2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0431   -1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 31  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6 17  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  2  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 15  2  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70528629

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
235

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADQCAmAAyCIAAAgCIAiDSCAACAAAgAAAIiAEAAIgIIDKAFRCAYAAkwAEIiAeIyPCOwAACAAAQAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[4-methyl-2-(1-methylallyl)phenyl]acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-(2-but-3-en-2-yl-4-methylphenyl)acetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(2-but-3-en-2-yl-4-methylphenyl)acetic acid

> <PUBCHEM_IUPAC_NAME>
2-(2-but-3-en-2-yl-4-methylphenyl)acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(2-but-3-en-2-yl-4-methyl-phenyl)ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-methyl-2-(1-methylallyl)phenyl]acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H16O2/c1-4-10(3)12-7-9(2)5-6-11(12)8-13(14)15/h4-7,10H,1,8H2,2-3H3,(H,14,15)

> <PUBCHEM_IUPAC_INCHIKEY>
DIDCIUVWYQVPFX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
204.115029749

> <PUBCHEM_MOLECULAR_FORMULA>
C13H16O2

> <PUBCHEM_MOLECULAR_WEIGHT>
204.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(C=C1)CC(=O)O)C(C)C=C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(C=C1)CC(=O)O)C(C)C=C

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
204.115029749

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
10  11  8
3  5  8
3  6  8
4  9  3
5  10  8
6  7  8
7  11  8

$$$$