10899521
  -OEChem-06052402462D

 32 33  0     1  0  0  0  0  0999 V2000
    3.0723    1.4738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5723    2.3398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490   -1.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3089   -0.3749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0501   -1.3408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5723    0.6078    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2756   -0.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8290   -2.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3150   -0.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9490   -2.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8639   -3.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    2.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0723    3.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5289    0.4462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8301   -2.1618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0897    0.9493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2706   -0.0660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6613   -0.6022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6250   -1.3689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8520   -0.5220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0050   -0.2950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4121   -2.5080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2590   -2.7349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4859   -1.8880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174   -1.8593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2443   -3.2275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8856   -3.8255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4836   -3.1842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6092    3.5158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7623    3.7428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5353    2.8958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  6  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  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  6  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  1  0  0  0
  6 17  1  0  0  0  0
  7 11  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10899521

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
301

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAABgAAAAAAAgQAAAAAAAAAAAAAAAGgAAAAAADxSggAICCAAABACIAiDSCAAAAAAgAAAACAAAAAgAAAIAAQACAAAEwAAIAAOAwEAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1S,5R,6R)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(1S,5R,6R)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(1<I>S</I>,5<I>R</I>,6<I>R</I>)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl] acetate

> <PUBCHEM_IUPAC_NAME>
[(1S,5R,6R)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(1S,5R,6R)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(1S,5R,6R)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H18O2/c1-7-5-6-9-11(14-8(2)13)10(7)12(9,3)4/h5,9-11H,6H2,1-4H3/t9-,10+,11+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UASZOTVHPVEMQR-HBNTYKKESA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
194.130679813

> <PUBCHEM_MOLECULAR_FORMULA>
C12H18O2

> <PUBCHEM_MOLECULAR_WEIGHT>
194.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CCC2C(C1C2(C)C)OC(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC[C@H]2[C@H]([C@@H]1C2(C)C)OC(=O)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
194.130679813

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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

> <PUBCHEM_BONDANNOTATIONS>
6  1  6
4  15  6
5  16  5

$$$$