65400495
  -OEChem-04262420482D

 27 27  0     1  0  0  0  0  0999 V2000
    5.1646    1.0171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634    2.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    0.3126    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.7733   -0.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0823   -1.2262    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3913   -0.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823   -1.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    1.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4945   -2.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701    1.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4633    0.2618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2069   -0.5273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4699   -1.1292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9577   -0.5273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7013    0.2618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0175   -1.8428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6888   -1.3551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5518    1.3935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8236    1.7176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9929   -1.6708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1301   -2.5368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9961   -2.3996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352    1.6337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    0.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648    0.4005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5290    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 27  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 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  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
M  END
> <PUBCHEM_COMPOUND_CID>
65400495

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
165

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAYAAAAAAAAAAAAAAAAAAAAAAGgAACAAADwCAgAACCAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAQAAEAAAAAAGIyFAPAAAAAAAAAAAAAAAAAAAAAQAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H16O2/c1-3-9(8(10)11)5-4-7(2)6-9/h7H,3-6H2,1-2H3,(H,10,11)

> <PUBCHEM_IUPAC_INCHIKEY>
NCYRPOUZLUCIFI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
156.115029749

> <PUBCHEM_MOLECULAR_FORMULA>
C9H16O2

> <PUBCHEM_MOLECULAR_WEIGHT>
156.22

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1(CCC(C1)C)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1(CCC(C1)C)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
156.115029749

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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  9  3

$$$$