61262
 OpenBabel05082101102D

 32 33  0  0  1  0  0  0  0  0999 V2000
    2.8131   -1.4071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7310   -2.8760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2463    0.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1061    1.9538    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8473    0.9879    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3695    2.9364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0729    1.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6263    0.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7463    0.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1123    1.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7973    0.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6612   -0.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8481   -2.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5564    2.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0374    0.3977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6873    3.4688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.0284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0678    2.2626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4586    1.7264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2093   -0.1793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0563   -0.4063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832    0.4407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4223    0.9598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6492    1.8067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8023    2.0336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2146    0.4694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8934   -1.4520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2676   -0.7483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6714   -2.4106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4742   -3.2650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3286   -3.4622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  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  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  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 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>
61262

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
289

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAABgAAAAAAAgQAAAAAAAAAAAAAAAGgAAAAAADwCggAICCAAABACIAiDSCAAAAAAgAAAACAAAAAgABAIAIQACEAAEgAAIIAOAwHAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl acetate

>  <PUBCHEM_IUPAC_CAS_NAME>
acetic acid (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl acetate

>  <PUBCHEM_IUPAC_NAME>
(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl acetate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl ethanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H18O2/c1-8(13)14-7-9-4-5-10-6-11(9)12(10,2)3/h4,10-11H,5-7H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
BKATZVAUANSCKN-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.2

>  <PUBCHEM_EXACT_MASS>
194.13068

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H18O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
194.27

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OCC1=CCC2CC1C2(C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)OCC1=CCC2CC1C2(C)C

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
194.13068

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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  7  3
5  6  3

$$$$
