21933618
 OpenBabel05082101102D

 45 45  0  0  1  0  0  0  0  0999 V2000
    4.5981    0.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.8170    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3170    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8301    4.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    4.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    3.3996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    2.7093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    2.7093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    3.3996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    0.8420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    0.8420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    1.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    1.9246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3671    3.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1401    4.7200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2932    4.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3671    4.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5201    4.7200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2932    3.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    2.3539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    1.2800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -1.7656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.0754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -2.6004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -3.2907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -4.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -4.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4 17  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  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 10  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 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 14  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
 15 16  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
21933618

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
322

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAAAAAADxSggAICCAAABAAIAACQCAIAAAAAAAAAAAFAAAABAAIAAAQCAAAEAAACAAGAwOAPAAAAAAAAAAAAAAQAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-oxo-ethyl] propanoate

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

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

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

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-oxidanylidene-ethyl] propanoate

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H26O4/c1-5-13(16)18-10-14(17)19-11(2)12-7-6-8-15(3,4)9-12/h11-12H,5-10H2,1-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
PDUFSBFWOJELLV-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
4

>  <PUBCHEM_EXACT_MASS>
270.183109

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H26O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
270.36

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

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

>  <PUBCHEM_CACTVS_TPSA>
52.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
270.183109

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <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>
11  14  3
6  9  3

$$$$
