65402114
  -OEChem-05092409572D

 36 36  0     1  0  0  0  0  0999 V2000
    6.7469    1.0171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3457    2.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646    0.3126    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3556   -0.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6646   -1.2262    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.9736   -0.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6646   -1.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768    1.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    1.0171    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7524    1.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0768   -2.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    1.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1756    0.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0456    0.2618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7892   -0.5273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522   -1.1292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5400   -0.5273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2836    0.2618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5998   -1.8428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2711   -1.3551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1341    1.3935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4059    1.7176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9657    0.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5752   -1.6708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7124   -2.5368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5784   -2.3996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5518    2.0979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8236    2.4221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6092    0.3558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9234   -0.4628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7420   -0.1486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352    2.3382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    1.6568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648    1.1050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1114    1.5187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 36  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65402114

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
212

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAYAAAAAAAAAAAAAAAAAAAAAAGgAACAAADwCAgAACCAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAQAAEAAAAAAGIyNAPAAAAAAAAAAAAAAAAAAAAAQAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-methyl-1-(2-methylbutyl)cyclopentanecarboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-methyl-1-(2-methylbutyl)-1-cyclopentanecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-methyl-1-(2-methylbutyl)cyclopentane-1-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
3-methyl-1-(2-methylbutyl)cyclopentane-1-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-methyl-1-(2-methylbutyl)cyclopentane-1-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-methyl-1-(2-methylbutyl)cyclopentanecarboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H22O2/c1-4-9(2)7-12(11(13)14)6-5-10(3)8-12/h9-10H,4-8H2,1-3H3,(H,13,14)

> <PUBCHEM_IUPAC_INCHIKEY>
FSXDVXJEXCXEBG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
198.161979940

> <PUBCHEM_MOLECULAR_FORMULA>
C12H22O2

> <PUBCHEM_MOLECULAR_WEIGHT>
198.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)CC1(CCC(C1)C)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C)CC1(CCC(C1)C)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
198.161979940

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
3  8  3
5  11  3
9  13  3

$$$$