5832948
 OpenBabel05082101102D

 45 46  0  0  1  0  0  0  0  0999 V2000
    5.2665    1.9794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6389    2.5718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0835   -2.7448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4245   -1.7959    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4848   -1.4539    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.1361   -2.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3642   -1.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7434   -3.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0239   -3.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9848   -0.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1585    0.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8642   -0.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9245    1.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9245    1.0398    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6905    0.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5566    0.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6237    2.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9658    3.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8638   -2.2334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8671   -1.5066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5540   -2.1863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9232   -2.9822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4002   -2.0728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9675   -1.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1604   -3.4743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5326   -4.2682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3265   -3.8960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8131   -3.6679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6070   -3.2957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2348   -2.5018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9129    0.9663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5426    0.3250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4748   -0.6955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1023    1.6337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4065    1.3804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5234    1.2002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6015   -0.2865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.3441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8666    0.3600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0935    1.2070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2466    1.4339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5484    3.4731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1778    4.2678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3831    3.8972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 18  1  0  0  0  0
  2 18  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 12  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  2  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 15  2  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 19  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5832948

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
417

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAABgAAAAAAAAAAAAAAAAAEAAAAAAGgAAAAAADxSggAICCAAABACIAiDSCAAAAAAgAAAACAAAAAgABAIAIQACEAAEgAAIIAOAwPAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3Z)-4,11,11-trimethyl-8-methylene-5-bicyclo[7.2.0]undec-3-enyl] acetate

>  <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(3Z)-4,11,11-trimethyl-8-methylene-5-bicyclo[7.2.0]undec-3-enyl] ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
[(3<I>Z</I>)-4,11,11-trimethyl-8-methylidene-5-bicyclo[7.2.0]undec-3-enyl] acetate

>  <PUBCHEM_IUPAC_NAME>
[(3Z)-4,11,11-trimethyl-8-methylidene-5-bicyclo[7.2.0]undec-3-enyl] acetate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3Z)-4,11,11-trimethyl-8-methylidene-5-bicyclo[7.2.0]undec-3-enyl] ethanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(3Z)-4,11,11-trimethyl-8-methylene-5-bicyclo[7.2.0]undec-3-enyl] ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H26O2/c1-11-7-9-16(19-13(3)18)12(2)6-8-15-14(11)10-17(15,4)5/h6,14-16H,1,7-10H2,2-5H3/b12-6-

>  <PUBCHEM_IUPAC_INCHIKEY>
OCLOVRSVPZPWHE-SDQBBNPISA-N

>  <PUBCHEM_XLOGP3_AA>
3.7

>  <PUBCHEM_EXACT_MASS>
262.19328

>  <PUBCHEM_MOLECULAR_FORMULA>
C17H26O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
262.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CCC2C(CC2(C)C)C(=C)CCC1OC(=O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C/C/1=C/CC2C(CC2(C)C)C(=C)CCC1OC(=O)C

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
262.19328

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <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>
14  1  3
4  7  3
5  6  3

$$$$
