70888535
  -OEChem-05032422112D

 33 33  0     0  0  0  0  0  0999 V2000
    2.1340   -2.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.8100    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
    3.8660    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    2.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5560    3.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440    3.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8240    2.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 33  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  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 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  2  0  0  0  0
 11 30  1  0  0  0  0
 12 14  2  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70888535

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
223

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADwCAmAAyCIAAAgCIAiDSCAACAAAkAAAIiAEACMgIJjKAFRCAcQAkwAEImYeIyPCPwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(1,1,2-trimethylpropyl)benzoic acid

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-thexylbenzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H18O2/c1-9(2)13(3,4)11-7-5-10(6-8-11)12(14)15/h5-9H,1-4H3,(H,14,15)

> <PUBCHEM_IUPAC_INCHIKEY>
YCZNIKWKEPIYRE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
4.6

> <PUBCHEM_EXACT_MASS>
206.130679813

> <PUBCHEM_MOLECULAR_FORMULA>
C13H18O2

> <PUBCHEM_MOLECULAR_WEIGHT>
206.28

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

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

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
206.130679813

> <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
11  13  8
12  14  8
13  14  8
5  10  8
5  11  8

$$$$