112052
 OpenBabel05082101102D

 42 43  0  0  1  0  0  0  0  0999 V2000
    3.5043   -0.0131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6924    0.5028    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.6974   -0.4972    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.9075    1.1224    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6371    0.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6451   -0.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2247    0.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9337    0.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9187   -1.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5043   -0.0081    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1251    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9427   -0.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2247    0.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1461   -2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7290   -0.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7204    0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1953    0.1402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8119   -1.1065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4917    1.3300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1729    1.1241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3832    1.3779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3969   -1.3654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1840   -1.1038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9306    1.5150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3285    1.0299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1718    0.5152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7303    1.9634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2601    2.7035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5200    2.2333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5585   -1.3936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5423   -2.2394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2870   -2.7022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7498   -1.9574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1936   -1.1608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0417   -1.3835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2644   -0.5354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2589    0.5766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0277    1.4224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1819    1.1912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3073    1.3889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  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  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 19  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 20  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 14  2  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
112052

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
388

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAAAAAABAAAAACAAAAAGgAAAAAADRSggAMCCAAABACIAiBCiAAAAAAgAAAACAAAAAgABAIAIQAAEAAEgAAIIAOAwPAOgAAAAAAAAAAAAAAAAAAAAAAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2-isopropylidene-4,8-dimethyl-3,3a,4,5,6,8a-hexahydro-1H-azulen-6-yl) formate

>  <PUBCHEM_IUPAC_CAS_NAME>
formic acid (4,8-dimethyl-2-propan-2-ylidene-3,3a,4,5,6,8a-hexahydro-1H-azulen-6-yl) ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(4,8-dimethyl-2-propan-2-ylidene-3,3<I>a</I>,4,5,6,8<I>a</I>-hexahydro-1<I>H</I>-azulen-6-yl) formate

>  <PUBCHEM_IUPAC_NAME>
(4,8-dimethyl-2-propan-2-ylidene-3,3a,4,5,6,8a-hexahydro-1H-azulen-6-yl) formate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4,8-dimethyl-2-propan-2-ylidene-3,3a,4,5,6,8a-hexahydro-1H-azulen-6-yl) methanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
formic acid (2-isopropylidene-4,8-dimethyl-3,3a,4,5,6,8a-hexahydro-1H-azulen-6-yl) ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H24O2/c1-10(2)13-7-15-11(3)5-14(18-9-17)6-12(4)16(15)8-13/h5,9,12,14-16H,6-8H2,1-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
DMDRCZJUQQXMNF-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.6

>  <PUBCHEM_EXACT_MASS>
248.17763

>  <PUBCHEM_MOLECULAR_FORMULA>
C16H24O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
248.36

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC(C=C(C2C1CC(=C(C)C)C2)C)OC=O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CC(C=C(C2C1CC(=C(C)C)C2)C)OC=O

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
248.17763

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <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>
11  1  3
3  6  3
4  7  3
5  12  3

$$$$
