70994671
  -OEChem-04242422062D

 42 42  0     1  0  0  0  0  0999 V2000
    3.7320   -2.6230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.6230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.8770    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    2.3770    0.0000 C   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  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    3.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    1.5110    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
    2.8660    0.8770    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
    5.4641    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
    5.4641   -0.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.4970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    2.8519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    2.8519    0.0000 H   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
    6.6401    2.3401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    3.4139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5010    3.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6541    3.7800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272    2.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4272    1.2010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2741    0.9740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010    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
    2.2460    0.8770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    0.8770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.6870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.6870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 42  1  0  0  0  0
  2 18  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 19  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  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 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  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 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  2  0  0  0  0
 14 39  1  0  0  0  0
 15 17  2  0  0  0  0
 15 40  1  0  0  0  0
 16 17  1  0  0  0  0
 16 41  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70994671

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
267

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADwCAmAAyCIAAAgCIAiDSCAACAAAkAAAIiAEACMgIJjKAFRCAcQAkwAEImYeIyPCPwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(1-tert-butyl-3-methyl-butyl)benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-(2,2,5-trimethylhexan-3-yl)benzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(2,2,5-trimethylhexan-3-yl)benzoic acid

> <PUBCHEM_IUPAC_NAME>
4-(2,2,5-trimethylhexan-3-yl)benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(2,2,5-trimethylhexan-3-yl)benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(1-tert-butyl-3-methyl-butyl)benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H24O2/c1-11(2)10-14(16(3,4)5)12-6-8-13(9-7-12)15(17)18/h6-9,11,14H,10H2,1-5H3,(H,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
QWHOKEPNOYLVJZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
248.177630004

> <PUBCHEM_MOLECULAR_FORMULA>
C16H24O2

> <PUBCHEM_MOLECULAR_WEIGHT>
248.36

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

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

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
248.177630004

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
13  15  8
14  16  8
15  17  8
16  17  8
3  5  3
7  13  8
7  14  8

$$$$