107217
 OpenBabel05082101102D

 34 35  0  0  1  0  0  0  0  0999 V2000
    3.5698   -1.2267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3651    0.2716    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6239    1.2376    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6504    0.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9924   -0.3204    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8873    2.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7640   -0.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0228    0.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1063   -0.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6687    0.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1656    1.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5736   -1.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1510   -2.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6099    0.6177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4244   -0.7651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2051    2.7525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2742    2.3121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5691   -0.8258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3580   -0.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6168    0.5510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2178    1.3173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5074   -0.5338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9458   -1.2932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7052   -0.8548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5504    1.0371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0601    0.3102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7870   -0.1801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7078    1.7945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8650    2.0362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6233    1.1933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5890   -1.9581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8889   -2.7821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7129   -2.4822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 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
 11 27  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 14  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
107217

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
270

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAYMAAAAwAAAAAAAAAAAAAAAAGgAAAAAADxSggAICCAAABAAIAACQCAAAAAAAAAAAAAAAAAAAAAIAAAACAAAEAAAAAAGAwPAPgAAAAAAAAACAAAYAADAAAYAADAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(1,3,3-trimethylnorbornan-2-yl) acetate

>  <PUBCHEM_IUPAC_CAS_NAME>
acetic acid (1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) acetate

>  <PUBCHEM_IUPAC_NAME>
(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) acetate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) ethanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid (1,3,3-trimethylnorbornan-2-yl) ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H20O2/c1-8(13)14-10-11(2,3)9-5-6-12(10,4)7-9/h9-10H,5-7H2,1-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
JUWUWIGZUVEFQB-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.1

>  <PUBCHEM_EXACT_MASS>
196.14633

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H20O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
196.29

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OC1C(C2CCC1(C2)C)(C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)OC1C(C2CCC1(C2)C)(C)C

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
196.14633

>  <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>
6  1  3
3  10  3
4  9  3

$$$$
