106937
 OpenBabel05082101102D

 40 41  0  0  1  0  0  0  0  0999 V2000
    4.5981   -0.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0173    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1962    0.9827    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901   -0.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901    1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0173    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1914   -0.6373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1914    1.6026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -0.9923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -0.9923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    1.9576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    1.9576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6855   -1.0218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4837   -1.0310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4837    1.9964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6855    1.9871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.5653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    0.8750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2052   -0.6218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6070    0.0679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6070    0.8974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2052    1.5872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.5196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.5543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -1.5173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -1.5173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  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  7  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 12  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
106937

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
247

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADAAAAAGgAAAAAADRSggAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAAAIAAAACAAAEAAAAAAGAwLAOgAAAAAAAAABAAAIAACAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
decalin-2-yl 2-methylpropanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
2-methylpropanoic acid 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1,2,3,4,4<I>a</I>,5,6,7,8,8<I>a</I>-decahydronaphthalen-2-yl 2-methylpropanoate

>  <PUBCHEM_IUPAC_NAME>
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 2-methylpropanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 2-methylpropanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methylpropionic acid decalin-2-yl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H24O2/c1-10(2)14(15)16-13-8-7-11-5-3-4-6-12(11)9-13/h10-13H,3-9H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
KWWPABFNYJNITP-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
4.5

>  <PUBCHEM_EXACT_MASS>
224.17763

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H24O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
224.34

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(=O)OC1CCC2CCCCC2C1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C(=O)OC1CCC2CCCCC2C1

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
224.17763

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
9  1  3
3  7  3
4  8  3

$$$$
