71150908
  -OEChem-04192406332D

 34 34  0     0  0  0  0  0  0999 V2000
    2.8660   -2.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    1.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    2.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 34  1  0  0  0  0
  2 16  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 13  1  0  0  0  0
  9 24  1  0  0  0  0
 10 14  2  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  2  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71150908

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
277

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADQCAmAAyCIAAAgCIAiDSCAACAAAkAAAIiAEACMgIJjKAFRCAcQAkwAEImYeIyPCOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(1-isopropyl-2-methyl-prop-1-enyl)benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-(2,4-dimethylpent-2-en-3-yl)benzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(2,4-dimethylpent-2-en-3-yl)benzoic acid

> <PUBCHEM_IUPAC_NAME>
4-(2,4-dimethylpent-2-en-3-yl)benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(2,4-dimethylpent-2-en-3-yl)benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(1-isopropyl-2-methyl-prop-1-enyl)benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H18O2/c1-9(2)13(10(3)4)11-5-7-12(8-6-11)14(15)16/h5-9H,1-4H3,(H,15,16)

> <PUBCHEM_IUPAC_INCHIKEY>
ZLSPSWKGMAZIGI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
218.130679813

> <PUBCHEM_MOLECULAR_FORMULA>
C14H18O2

> <PUBCHEM_MOLECULAR_WEIGHT>
218.29

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

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

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
218.130679813

> <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>
10  14  8
13  15  8
14  15  8
5  10  8
5  9  8
9  13  8

$$$$