65400894
  -OEChem-05072404162D

 39 39  0     1  0  0  0  0  0999 V2000
    6.5614    0.7172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1602    1.7352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9791    0.0127    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.1701   -0.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4791   -1.5262    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7881   -0.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4791   -1.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3913    0.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3968    0.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    1.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5669    0.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8913   -2.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2212    2.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    2.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8601   -0.0382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6037   -0.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8667   -1.4292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3545   -0.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981   -0.0382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4143   -2.1428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0856   -1.6551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9486    1.0935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2204    1.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8396    0.4454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5677    0.1212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3897   -1.9708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5269   -2.8368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3929   -2.6996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7228    2.6996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8568    2.8368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7196    1.9708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984    0.5740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.4368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9825    1.6124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1196    2.4784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2536    2.6156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9258    1.2188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 39  1  0  0  0  0
  2 11  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 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  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
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65400894

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
239

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAYAAAAAAAAAAAAAAAAAAAAAAGgAACAAADwCAgAACCAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAQAAEAAAAAAGIyNAPAAAAAAAAAAAAAAAAAAAAAQAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(3,3-dimethylbutyl)-3-methyl-cyclopentanecarboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
1-(3,3-dimethylbutyl)-3-methyl-1-cyclopentanecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(3,3-dimethylbutyl)-3-methylcyclopentane-1-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
1-(3,3-dimethylbutyl)-3-methylcyclopentane-1-carboxylic acid

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(3,3-dimethylbutyl)-3-methyl-cyclopentanecarboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H24O2/c1-10-5-6-13(9-10,11(14)15)8-7-12(2,3)4/h10H,5-9H2,1-4H3,(H,14,15)

> <PUBCHEM_IUPAC_INCHIKEY>
LRRCCTRSNNJLAO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
212.177630004

> <PUBCHEM_MOLECULAR_FORMULA>
C13H24O2

> <PUBCHEM_MOLECULAR_WEIGHT>
212.33

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

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

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
212.177630004

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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  12  3

$$$$