71028542
  -OEChem-05142401592D

 39 39  0     1  0  0  0  0  0999 V2000
    2.8660   -2.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5600    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    2.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    1.4774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    1.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    2.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    4.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    3.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    3.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    4.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 39  1  0  0  0  0
  2 17  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 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  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 14  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  2  0  0  0  0
 13 36  1  0  0  0  0
 14 16  2  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71028542

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
237

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADQCAmAAyCIAAAgCIAiDSCAACAAAkAAAIiAEACMgIJjKAFRCAcQAkwAEImYeIyPCOwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H22O2/c1-10(2)9-14(11(3)4)12-5-7-13(8-6-12)15(16)17/h5-8,10-11,14H,9H2,1-4H3,(H,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
HNSGUKHGAXUOMB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
234.161979940

> <PUBCHEM_MOLECULAR_FORMULA>
C15H22O2

> <PUBCHEM_MOLECULAR_WEIGHT>
234.33

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

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

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
234.161979940

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
12  14  8
13  15  8
14  16  8
15  16  8
3  4  3
7  12  8
7  13  8

$$$$