89306
 OpenBabel05082101102D

 37 38  0  0  1  0  0  0  0  0999 V2000
    4.4150   -1.6804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8452   -0.9484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2103   -0.1821    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7325    1.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4692    0.7839    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8376   -0.7741    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6093   -0.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4956    0.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8681    0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9515   -1.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8371    2.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8190    2.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4188   -1.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9962   -2.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4551    0.1640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2696   -1.2188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4143   -1.2794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2032   -0.8686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3013    0.7544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9098   -0.0376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4621    0.0973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0630    0.8636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3526   -0.9875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7910   -1.7469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5504   -1.3084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4537    2.6962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9019    3.3776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2205    2.8258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0712    2.7396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2526    2.4254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5668    1.6068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9422   -3.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5951   -2.8343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9460   -2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3824   -2.8150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540   -3.3786    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 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 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
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  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
M  END
>  <PUBCHEM_COMPOUND_CID>
89306

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
282

>  <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) propanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
propanoic 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) propanoate

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

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

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
propionic acid 2-bornyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H22O2/c1-5-11(14)15-10-8-9-6-7-13(10,4)12(9,2)3/h9-10H,5-8H2,1-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
FAFMZORPAAGQFV-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
3.8

>  <PUBCHEM_EXACT_MASS>
210.16198

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H22O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
210.31

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

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

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
210.16198

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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

$$$$
