65402718
  -OEChem-04252406202D

 33 33  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
    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
    3.5823    1.0171    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
    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
    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
    3.0250    0.7453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7532    0.4212    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
    7.1114    1.5187    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
  1  9  1  0  0  0  0
  1 30  1  0  0  0  0
  2  9  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  9  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 10  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 11  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65402718

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
189

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAYAAAAAAAAAAAAAAAAAAAAAAGgAACAAADwCAgAACCAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAQAAEAAAAAAGIyNAPAAAAAAAAAAAAAAAAAAAAAQAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
1-butyl-3-methyl-1-cyclopentanecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-butyl-3-methylcyclopentane-1-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
1-butyl-3-methylcyclopentane-1-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-butyl-3-methyl-cyclopentane-1-carboxylic acid

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H20O2/c1-3-4-6-11(10(12)13)7-5-9(2)8-11/h9H,3-8H2,1-2H3,(H,12,13)

> <PUBCHEM_IUPAC_INCHIKEY>
KOZBAXCNEHPIIP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
184.146329876

> <PUBCHEM_MOLECULAR_FORMULA>
C11H20O2

> <PUBCHEM_MOLECULAR_WEIGHT>
184.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC1(CCC(C1)C)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC1(CCC(C1)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  10  3

$$$$