65194741
  -OEChem-04252413132D

 33 33  0     0  0  0  0  0  0999 V2000
    5.3660   -0.3840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3660   -2.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4860   -2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9860   -0.3840    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  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  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 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  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>
65194741

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
197

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAABgAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADgCAgAACCAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAQAAEAAAAAAGIyNAPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(3,3-dimethylbutyl)cyclobutanecarboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
1-(3,3-dimethylbutyl)-1-cyclobutanecarboxylic acid

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(3,3-dimethylbutyl)cyclobutanecarboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H20O2/c1-10(2,3)7-8-11(9(12)13)5-4-6-11/h4-8H2,1-3H3,(H,12,13)

> <PUBCHEM_IUPAC_INCHIKEY>
NJIBWXAHPYPVRG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
184.146329876

> <PUBCHEM_MOLECULAR_FORMULA>
C11H20O2

> <PUBCHEM_MOLECULAR_WEIGHT>
184.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)CCC1(CCC1)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)CCC1(CCC1)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>
0

> <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

$$$$