70904859
  -OEChem-05032420512D

 39 39  0     1  0  0  0  0  0999 V2000
    2.0000   -3.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.8100    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
    2.8660    1.3100    0.0000 C   0  0  3  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
    3.7320    3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    2.8100    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
    2.0000    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1900    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
    2.8660   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    1.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    1.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    1.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    1.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3520    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1120    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.1200    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
    4.2690   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 39  1  0  0  0  0
  2 17  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  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 20  1  0  0  0  0
  6 11  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  2  0  0  0  0
 13 36  1  0  0  0  0
 14 16  2  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70904859

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
244

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADwCAmAAyCIAAAgCIAiDSCAACAAAkAAAIiAEACMgIJjKAFRCAcQAkwAEImYeIyPCPwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(1-ethyl-3,3-dimethyl-butyl)benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-(5,5-dimethylhexan-3-yl)benzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(5,5-dimethylhexan-3-yl)benzoic acid

> <PUBCHEM_IUPAC_NAME>
4-(5,5-dimethylhexan-3-yl)benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(5,5-dimethylhexan-3-yl)benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(1-ethyl-3,3-dimethyl-butyl)benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H22O2/c1-5-11(10-15(2,3)4)12-6-8-13(9-7-12)14(16)17/h6-9,11H,5,10H2,1-4H3,(H,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
FHIKJFUUVPVCHW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
5.7

> <PUBCHEM_EXACT_MASS>
234.161979940

> <PUBCHEM_MOLECULAR_FORMULA>
C15H22O2

> <PUBCHEM_MOLECULAR_WEIGHT>
234.33

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

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

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
234.161979940

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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  12  8
10  13  8
12  14  8
13  15  8
14  16  8
15  16  8
5  6  3

$$$$