18974564
 OpenBabel05082101102D

 40 40  0  0  0  0  0  0  0  0999 V2000
    3.0000   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.0000    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.0000    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880    3.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894    2.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    2.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5560    4.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219   -1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234   -2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5140   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 15  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  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 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
18974564

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
155

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAAAAAADxSggAICAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAACAAAEAAAAAAGAwPAPgAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(1,1-dimethylpropyl)-4-ethoxy-cyclohexane

>  <PUBCHEM_IUPAC_CAS_NAME>
1-ethoxy-4-(2-methylbutan-2-yl)cyclohexane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-ethoxy-4-(2-methylbutan-2-yl)cyclohexane

>  <PUBCHEM_IUPAC_NAME>
1-ethoxy-4-(2-methylbutan-2-yl)cyclohexane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-ethoxy-4-(2-methylbutan-2-yl)cyclohexane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-tert-amyl-4-ethoxy-cyclohexane

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H26O/c1-5-13(3,4)11-7-9-12(10-8-11)14-6-2/h11-12H,5-10H2,1-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
KDPSHFVSTJYAJQ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
4.2

>  <PUBCHEM_EXACT_MASS>
198.198365

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H26O

>  <PUBCHEM_MOLECULAR_WEIGHT>
198.34

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)(C)C1CCC(CC1)OCC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C)(C)C1CCC(CC1)OCC

>  <PUBCHEM_CACTVS_TPSA>
9.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
198.198365

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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

$$$$
