71048699
  -OEChem-04262423542D

 42 42  0     1  0  0  0  0  0999 V2000
    2.8660   -3.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    1.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    1.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2181    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9781    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8100    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  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  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 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>
71048699

> <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-isopropyl-3,3-dimethyl-butyl)benzoic acid

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H24O2/c1-11(2)14(10-16(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>
QRSKUITUSZVSME-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)C(CC(C)(C)C)C1=CC=C(C=C1)C(=O)O

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

> <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

$$$$