3023280
 OpenBabel05082101102D

 39 39  0  0  0  0  0  0  0  0999 V2000
    4.5981    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -2.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -2.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -4.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -4.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  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
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3023280

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
181

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAAAAAADQCggAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAAAIAAAACAAAEAAAAAAGAwKAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-cyclohexylpropyl 2-methylpropanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
2-methylpropanoic acid 3-cyclohexylpropyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3-cyclohexylpropyl 2-methylpropanoate

>  <PUBCHEM_IUPAC_NAME>
3-cyclohexylpropyl 2-methylpropanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-cyclohexylpropyl 2-methylpropanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methylpropionic acid 3-cyclohexylpropyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H24O2/c1-11(2)13(14)15-10-6-9-12-7-4-3-5-8-12/h11-12H,3-10H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
ZRPKJDKIHVQROS-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
4.6

>  <PUBCHEM_EXACT_MASS>
212.17763

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H24O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
212.33

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(=O)OCCCC1CCCCC1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C(=O)OCCCC1CCCCC1

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
212.17763

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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

$$$$
