71197752
  -OEChem-05132418142D

 33 33  0     1  0  0  0  0  0999 V2000
    2.0000   -2.6230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5981    2.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    3.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    1.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.4970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    2.3401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    3.4139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    3.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220    3.7800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951    2.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951    1.2010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420    0.9740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    1.8210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.9139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.6870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.8400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.6870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.6870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2430    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  6  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  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 10  2  0  0  0  0
  8 11  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>
71197752

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
219

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADwCAmAAyCIAAAgCIAiDSCAACAAAkAAAIiAEACMgIJjKAFRCAcQAkwAEImYeIyPCPwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[(2<I>R</I>)-3,3-dimethylbutan-2-yl]benzoic acid

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(1R)-1,2,2-trimethylpropyl]benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H18O2/c1-9(13(2,3)4)10-5-7-11(8-6-10)12(14)15/h5-9H,1-4H3,(H,14,15)/t9-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JGBXZXBPDSJGDZ-VIFPVBQESA-N

> <PUBCHEM_XLOGP3>
4.6

> <PUBCHEM_EXACT_MASS>
206.130679813

> <PUBCHEM_MOLECULAR_FORMULA>
C13H18O2

> <PUBCHEM_MOLECULAR_WEIGHT>
206.28

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H](C1=CC=C(C=C1)C(=O)O)C(C)(C)C

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
206.130679813

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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
4  9  6
8  10  8
8  11  8

$$$$