25324
 OpenBabel05082101102D

 34 35  0  0  1  0  0  0  0  0999 V2000
    3.7320   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241   -1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3254   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3254    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8195   -1.5044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6177   -1.5137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6177    1.5137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8195    1.5044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3392   -1.1045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7410   -0.4147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7410    0.4147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3392    1.1045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.5369    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 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 11  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 12  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
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  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
 13 14  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
25324

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
212

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADAAAAAGgAAAAAADRSggAICCAAABAAIAACQCAAAAAAAAAAAAAAAAAAAAAIAAAACAAAEAAAAAAGAwLAOgAAAAAAAAABAAAIAACAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
decalin-2-yl acetate

>  <PUBCHEM_IUPAC_CAS_NAME>
acetic 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 acetate

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

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

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H20O2/c1-9(13)14-12-7-6-10-4-2-3-5-11(10)8-12/h10-12H,2-8H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
XKCLIPLFEJSOAT-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.5

>  <PUBCHEM_EXACT_MASS>
196.14633

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H20O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
196.29

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OC1CCC2CCCCC2C1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)OC1CCC2CCCCC2C1

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
196.14633

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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

$$$$
