3086398
 OpenBabel05082101102D

 34 34  0  0  1  0  0  0  0  0999 V2000
    4.6701    1.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0714    0.6649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2733    0.2862    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0823    0.8739    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5823   -0.6649    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8913    0.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5823   -0.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3222    0.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4945    1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945   -1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -2.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6646    1.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2524    2.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1763    0.8985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9699   -0.5679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4577    0.0340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2013    0.8231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5175   -1.2815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1888   -0.7938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5138    1.1848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7326    0.7868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1306    0.0055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9961    2.0474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1301    2.1846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9929    1.3185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8349   -2.6396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534   -2.9538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9677   -2.1353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7478   -0.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356   -1.8710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7540    2.0230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6168    2.8890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7508    2.7519    0.0000 H   0  0  0  0  0  0  0  0  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 15  1  6  0  0  0
  4  1  1  1  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  6  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 27  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>
3086398

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
257

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAYAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADUSAgAACCAAABACIAgDSCAAAAAAgAAAAAAAAAAgAAAIAAQACAAAEgAAAAAGAwMAOgAAAAAAAAAAAAAAAAAAAAYAADAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1S,2R,3R)-3-isopropenyl-1,2-dimethyl-cyclopentyl] acetate

>  <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(1S,2R,3R)-1,2-dimethyl-3-(1-methylethenyl)cyclopentyl] ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
[(1<I>S</I>,2<I>R</I>,3<I>R</I>)-1,2-dimethyl-3-prop-1-en-2-ylcyclopentyl] acetate

>  <PUBCHEM_IUPAC_NAME>
[(1S,2R,3R)-1,2-dimethyl-3-prop-1-en-2-ylcyclopentyl] acetate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(1S,2R,3R)-1,2-dimethyl-3-prop-1-en-2-yl-cyclopentyl] ethanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(1S,2R,3R)-3-isopropenyl-1,2-dimethyl-cyclopentyl] ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H20O2/c1-8(2)11-6-7-12(5,9(11)3)14-10(4)13/h9,11H,1,6-7H2,2-5H3/t9-,11+,12+/m1/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
NKWCOKZUKIEZAR-USWWRNFRSA-N

>  <PUBCHEM_XLOGP3_AA>
3.2

>  <PUBCHEM_EXACT_MASS>
196.14633

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H20O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
196.29

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(CCC1(C)OC(=O)C)C(=C)C

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

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
196.14633

>  <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>
4  1  5
3  8  5
5  10  5

$$$$
