16063567
 OpenBabel05082101102D

 52 52  0  0  1  0  0  0  0  0999 V2000
    4.7320   -0.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    1.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    3.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.0670    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.0000   -2.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -4.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -2.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -3.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.0670    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5000   -4.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    3.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    4.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -1.7570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880   -1.9844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894   -2.6747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675   -4.5419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646   -4.5419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426   -2.6747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441   -1.9844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441   -4.1496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426   -3.4593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.4470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631   -4.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -4.9700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369   -4.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -3.5670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -0.0301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631   -0.2570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6900   -1.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5200    2.0156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1215    1.3254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320   -0.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3520    0.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320    1.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    0.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6762    2.8504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0747    3.5407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0841    4.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    5.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8441    4.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  2 18  1  0  0  0  0
  3 18  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 13  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
16063567

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
320

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAAAAAAD1SggAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAABAAIAAAACAAAEAAACAAGAwOAPAAAAAAAAAAAAAAQAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-methyl-propyl] propanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
propanoic acid [2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-methylpropyl] ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
[2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-methylpropyl] propanoate

>  <PUBCHEM_IUPAC_NAME>
[2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-methylpropyl] propanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-methyl-propyl] propanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
propionic acid [2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-methyl-propyl] ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H32O3/c1-7-15(18)19-12-17(5,6)20-13(2)14-9-8-10-16(3,4)11-14/h13-14H,7-12H2,1-6H3

>  <PUBCHEM_IUPAC_INCHIKEY>
LSTSBZKIQFOPHA-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
4.5

>  <PUBCHEM_EXACT_MASS>
284.235145

>  <PUBCHEM_MOLECULAR_FORMULA>
C17H32O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
284.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=O)OCC(C)(C)OC(C)C1CCCC(C1)(C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(=O)OCC(C)(C)OC(C)C1CCCC(C1)(C)C

>  <PUBCHEM_CACTVS_TPSA>
35.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
284.235145

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <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>
10  13  3
5  8  3

$$$$
