70452220
  -OEChem-05092419152D

 31 31  0     0  0  0  0  0  0999 V2000
    2.8660   -3.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8450    0.0000 O   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    2.1550    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
    4.5981    3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3450    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
    3.7320   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181    3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    1.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    2.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -2.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 31  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  2  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70452220

> <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>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADQCAmAAyCIAAAgCIAiDSCAACAAAgAAAIiAEAAIgIIDKAFRCAYAAkwAEIiAeIyOCOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-(3-methylbut-1-en-2-yl)phenyl]acetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[4-(3-methylbut-1-en-2-yl)phenyl]acetic acid

> <PUBCHEM_IUPAC_NAME>
2-[4-(3-methylbut-1-en-2-yl)phenyl]acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[4-(3-methylbut-1-en-2-yl)phenyl]ethanoic acid

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
KHGBJIUJMDATRP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.7

> <PUBCHEM_EXACT_MASS>
204.115029749

> <PUBCHEM_MOLECULAR_FORMULA>
C13H16O2

> <PUBCHEM_MOLECULAR_WEIGHT>
204.26

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

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

> <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>
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>
10  12  8
5  10  8
5  9  8
8  11  8
8  12  8
9  11  8

$$$$