91226
 OpenBabel05082101102D

 40 41  0  0  1  0  0  0  0  0999 V2000
    4.4150   -1.3144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8452   -0.5824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2103    0.1839    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7325    2.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4692    1.1499    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8376   -0.4081    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6093   -0.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4956    0.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8681    0.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9515   -0.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8371    3.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8190    2.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4188   -1.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9962   -2.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5698   -3.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4551    0.5300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2696   -0.8528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4143   -0.9134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2032   -0.5027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3013    1.1204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9098    0.3284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4621    0.4633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0630    1.2296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3526   -0.6215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7910   -1.3809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5504   -0.9425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4537    3.0622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9019    3.7436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2205    3.1918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0712    3.1056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2526    2.7914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5668    1.9728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6406   -1.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9460   -1.7774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3824   -2.4490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540   -3.0126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0619   -3.4826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9254   -3.6349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0776   -2.7714    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  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  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 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  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
M  END
>  <PUBCHEM_COMPOUND_CID>
91226

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
306

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAYMAAAAwAAAAAAAAAAAAAAAAGgAAAAAADxSggAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAAAIAAAACAAAEAAAAAAGAwPAPgAAAAAAAAACAAAIAABAAAYAADAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(1,7,7-trimethylnorbornan-2-yl) 2-methylpropanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
2-methylpropanoic acid (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylpropanoate

>  <PUBCHEM_IUPAC_NAME>
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylpropanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylpropanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methylpropionic acid 2-bornyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H24O2/c1-9(2)12(15)16-11-8-10-6-7-14(11,5)13(10,3)4/h9-11H,6-8H2,1-5H3

>  <PUBCHEM_IUPAC_INCHIKEY>
KRKIAJBQOUBNSE-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
4.3

>  <PUBCHEM_EXACT_MASS>
224.17763

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H24O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
224.34

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(=O)OC1CC2CCC1(C2(C)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C(=O)OC1CC2CCC1(C2(C)C)C

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
224.17763

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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
5  9  3

$$$$
