119853
 OpenBabel05082101102D

 38 39  0  0  1  0  0  0  0  0999 V2000
    3.6961   -0.9074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6139   -2.3763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1292    1.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9891    2.4535    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7303    1.4876    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2525    3.4361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9558    2.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5092    0.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6292    0.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9952    1.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6802    1.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5441   -0.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7310   -1.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8830   -2.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9178   -3.4361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4394    2.8797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9203    0.8974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5703    3.9685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6393    3.5281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9508    2.7623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3415    2.2262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0923    0.3204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9392    0.0934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1661    0.9404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3052    1.4594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5322    2.3064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6852    2.5333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0976    0.9690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7764   -0.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1506   -0.2486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4304   -2.7278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2982   -3.4577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9395   -4.0557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5375   -3.4145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2911   -1.4198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4526   -1.6762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7089   -2.5147    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 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 11  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 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 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 32  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
M  END
>  <PUBCHEM_COMPOUND_CID>
119853

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
326

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAABgAAAAAAAgQAAAAAAAAAAAAAAAGgAAAAAADwCggAICCAAABACIAiDSCAAAAAAgAAAACAEAAAgABAIAIQACEAAEgAAIIAOAwHAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

>  <PUBCHEM_IUPAC_CAS_NAME>
2-methylpropanoic 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 2-methylpropanoate

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

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

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H22O2/c1-9(2)13(15)16-8-10-5-6-11-7-12(10)14(11,3)4/h5,9,11-12H,6-8H2,1-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
HPAQTXNDJUZELN-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.2

>  <PUBCHEM_EXACT_MASS>
222.16198

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H22O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
222.32

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

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

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
222.16198

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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

$$$$
