65401093
  -OEChem-04242407572D

 36 36  0     1  0  0  0  0  0999 V2000
    6.7469    0.6649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3457    1.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646   -0.0396    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3556   -0.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6646   -1.5784    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.9736   -0.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6646   -1.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768    0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    0.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7524    0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0768   -2.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    2.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0456   -0.0904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7892   -0.8796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522   -1.4814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5400   -0.8796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2836   -0.0904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5998   -2.1950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2711   -1.7073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1341    1.0412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4059    1.3654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0250    0.3931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7532    0.0689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5752   -2.0230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7124   -2.8890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5784   -2.7519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6111    1.5387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352    1.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    1.3046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648    0.7528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9677    2.1353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534    2.9538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8349    2.6396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1114    1.1665    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 24  1  0  0  0  0
  9 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  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>
65401093

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
210

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAYAAAAAAAAAAAAAAAAAAAAAAGgAACAAADwCAgAACCAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAQAAEAAAAAAGIyNAPAAAAAAAAAAAAAAAAAAAAAQAAAAAAAA==

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

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
UZSQUMANKVDOCL-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>
CC1CCC(C1)(CCC(C)C)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCC(C1)(CCC(C)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>
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

$$$$