69776400
  -OEChem-05102403282D

 39 39  0     1  0  0  0  0  0999 V2000
    2.8660   -3.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    1.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    0.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    1.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    0.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -0.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3520    2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1120    2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -2.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -1.5581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 39  1  0  0  0  0
  2 15  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 16  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 17  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69776400

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
219

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAACAAADwCAgAACCAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAQAAEAAAAAAGIyOCPgAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-tert-butylcyclohexyl)propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-tert-butylcyclohexyl)propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4-<I>tert</I>-butylcyclohexyl)propanoic acid

> <PUBCHEM_IUPAC_NAME>
2-(4-tert-butylcyclohexyl)propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-tert-butylcyclohexyl)propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-tert-butylcyclohexyl)propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H24O2/c1-9(12(14)15)10-5-7-11(8-6-10)13(2,3)4/h9-11H,5-8H2,1-4H3,(H,14,15)

> <PUBCHEM_IUPAC_INCHIKEY>
XJFWKCRAIXEQLM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
212.177630004

> <PUBCHEM_MOLECULAR_FORMULA>
C13H24O2

> <PUBCHEM_MOLECULAR_WEIGHT>
212.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1CCC(CC1)C(C)(C)C)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C1CCC(CC1)C(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>
1

> <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>
10  14  3

$$$$