65402919
  -OEChem-04242423472D

 33 33  0     1  0  0  0  0  0999 V2000
    5.7524    1.0171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3511    2.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701    0.3126    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.3611   -0.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6701   -1.2262    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9791   -0.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6701   -1.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    1.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    1.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7579    1.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0823   -2.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810    0.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0511    0.2618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7947   -0.5273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0577   -1.1292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5455   -0.5273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2891    0.2618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6053   -1.8428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2765   -1.3551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1396    1.3935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4114    1.7176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8400    1.5835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5807   -1.6708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7179   -2.5368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5839   -2.3996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016    2.1906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356    2.3277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984    1.4617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6146    0.3558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9289   -0.4628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474   -0.1486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1168    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 33  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 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  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
M  END
> <PUBCHEM_COMPOUND_CID>
65402919

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
198

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAYAAAAAAAAAAAAAAAAAAAAAAGgAACAAADwCAgAACCAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAQAAEAAAAAAGIyNAPAAAAAAAAAAAAAAAAAAAAAQAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-isobutyl-3-methyl-cyclopentanecarboxylic acid

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-isobutyl-3-methyl-cyclopentanecarboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H20O2/c1-8(2)6-11(10(12)13)5-4-9(3)7-11/h8-9H,4-7H2,1-3H3,(H,12,13)

> <PUBCHEM_IUPAC_INCHIKEY>
VDNIDRDMNOEJBF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
184.146329876

> <PUBCHEM_MOLECULAR_FORMULA>
C11H20O2

> <PUBCHEM_MOLECULAR_WEIGHT>
184.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC(C1)(CC(C)C)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCC(C1)(CC(C)C)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
184.146329876

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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

$$$$