71169611
  -OEChem-04242412012D

 45 45  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  2  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    1.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    2.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    1.0110    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
    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
    1.6900    1.9139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.0670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.8401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    3.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560    3.2800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291    2.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291    0.7010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760    0.4740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    1.3210    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 19  1  0  0  0  0
  1 45  1  0  0  0  0
  2 19  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  1  0  0  0
  3  7  1  0  0  0  0
  3 20  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 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  2  0  0  0  0
  7 15  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 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  1  0  0  0  0
 14 41  1  0  0  0  0
 15 17  2  0  0  0  0
 15 42  1  0  0  0  0
 16 18  2  0  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71169611

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
298

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADwCAmAAyCIAAAgCIAiDSCAACAAAkAAAIiAEACMgIJjKAFRCAcQAkwAEImYeIyPCPwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[(1S)-1-tert-butyl-3,3-dimethyl-butyl]benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-[(3S)-2,2,5,5-tetramethylhexan-3-yl]benzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[(3<I>S</I>)-2,2,5,5-tetramethylhexan-3-yl]benzoic acid

> <PUBCHEM_IUPAC_NAME>
4-[(3S)-2,2,5,5-tetramethylhexan-3-yl]benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[(3S)-2,2,5,5-tetramethylhexan-3-yl]benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(1S)-1-tert-butyl-3,3-dimethyl-butyl]benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H26O2/c1-16(2,3)11-14(17(4,5)6)12-7-9-13(10-8-12)15(18)19/h7-10,14H,11H2,1-6H3,(H,18,19)/t14-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OTEUYRWEMWEQOS-CQSZACIVSA-N

> <PUBCHEM_XLOGP3_AA>
5.5

> <PUBCHEM_EXACT_MASS>
262.193280068

> <PUBCHEM_MOLECULAR_FORMULA>
C17H26O2

> <PUBCHEM_MOLECULAR_WEIGHT>
262.4

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

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

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
262.193280068

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
14  16  8
15  17  8
16  18  8
17  18  8
3  5  5
7  14  8
7  15  8

$$$$