112053
 OpenBabel05082101102D

 48 49  0  0  1  0  0  0  0  0999 V2000
    4.0086   -0.0131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.7189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1967    0.5028    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2017   -0.4972    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4118    1.1224    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.1414    0.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1494   -0.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7290    0.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4380    0.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4230   -1.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0086   -0.0081    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.6294    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4470   -0.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7290    0.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6504   -2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2333   -0.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2247    0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5043    0.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5043    0.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3052    1.1132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3162   -1.1065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9712    1.5586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6772    1.1241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8876    1.3779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9012   -1.3654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6884   -1.1038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4349    1.5150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8328    1.0299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6761    0.5152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2346    1.9634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7644    2.7035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0243    2.2333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0628   -1.3936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0466   -2.2394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7914   -2.7022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2541   -1.9574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6979   -1.1608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5460   -1.3835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7687   -0.5354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7632    0.5766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5320    1.4224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6862    1.1912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9228    0.6305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6150    0.2354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5354    2.0216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6873    2.2443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4646    1.3963    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 21  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 22  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 14  2  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  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 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
112053

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
440

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAAAAAABAAAAACAAAAAGgAAAAAADRSggAICCAAABACIAiDSCAAAAAAgAAAACAEAAAgABAIAIQACEAAEgAAIIAOAwPAOgAAAAAAAAAAAAAAAAAAAAAAACAAAAA==

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

>  <PUBCHEM_IUPAC_CAS_NAME>
propanoic 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) propanoate

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

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

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H28O2/c1-6-18(19)20-15-7-12(4)16-9-14(11(2)3)10-17(16)13(5)8-15/h7,13,15-17H,6,8-10H2,1-5H3

>  <PUBCHEM_IUPAC_INCHIKEY>
ZXXZNGHSKXHZPG-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
4

>  <PUBCHEM_EXACT_MASS>
276.20893

>  <PUBCHEM_MOLECULAR_FORMULA>
C18H28O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
276.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=O)OC1CC(C2CC(=C(C)C)CC2C(=C1)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(=O)OC1CC(C2CC(=C(C)C)CC2C(=C1)C)C

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
276.20893

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <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

$$$$
