118088
 OpenBabel05082101102D

 32 33  0  0  1  0  0  0  0  0999 V2000
    3.7310   -1.1421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3161    0.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9171    0.7229    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1759    1.6888    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4393    2.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6961   -0.1427    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.1427    1.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8161   -0.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1821    1.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8671    0.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5270    2.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8830   -1.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9178   -2.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072    0.1328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6262    2.1150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7571    3.2038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8262    2.7634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1538   -0.4433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2791   -0.4443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1261   -0.6712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3530    0.1757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4921    0.6948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7190    1.5417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8721    1.7687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2844    0.2044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0156    2.5474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1453    2.6543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0385    1.7840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2982   -2.6931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9395   -3.2911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5375   -2.6498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  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
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 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>
118088

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
301

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAABgAAAAAAAgQAAAAAAAAAAAAAAAGgAAAAAADxSggAICCAAABACIAiDSCAAAAAAgAAAACAAAAAgABAIAIQACEAAEgAAIIAOAwFAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl) acetate

>  <PUBCHEM_IUPAC_CAS_NAME>
acetic acid (4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl) ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl) acetate

>  <PUBCHEM_IUPAC_NAME>
(4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl) acetate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl) ethanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid (4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl) ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H18O2/c1-7-5-11(14-8(2)13)10-6-9(7)12(10,3)4/h5,9-11H,6H2,1-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
OZBFUQLOVFXDNK-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.1

>  <PUBCHEM_EXACT_MASS>
194.13068

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H18O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
194.27

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(C2CC1C2(C)C)OC(=O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(C2CC1C2(C)C)OC(=O)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>
3

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

$$$$
