70931636
  -OEChem-05072404032D

 39 39  0     1  0  0  0  0  0999 V2000
    5.4641    4.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -2.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -3.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -3.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -0.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -0.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -3.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -3.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.8100    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  9  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  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>
70931636

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
217

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADQCAmAAyCIAAAgCIAiDSCAACAAAkAAAIiAEACMgIJjKAFRCAcQAkwAEImYeIyPCOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(4-methylheptyl)benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-(4-methylheptyl)benzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(4-methylheptyl)benzoic acid

> <PUBCHEM_IUPAC_NAME>
4-(4-methylheptyl)benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(4-methylheptyl)benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(4-methylheptyl)benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H22O2/c1-3-5-12(2)6-4-7-13-8-10-14(11-9-13)15(16)17/h8-12H,3-7H2,1-2H3,(H,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
QQFAUOSFDLNFNJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
5.8

> <PUBCHEM_EXACT_MASS>
234.161979940

> <PUBCHEM_MOLECULAR_FORMULA>
C15H22O2

> <PUBCHEM_MOLECULAR_WEIGHT>
234.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC(C)CCCC1=CC=C(C=C1)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC(C)CCCC1=CC=C(C=C1)C(=O)O

> <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>
10  12  8
10  13  8
12  14  8
13  15  8
14  16  8
15  16  8
3  7  3

$$$$