97897
 OpenBabel05082101102D

 40 41  0  0  1  0  0  0  0  0999 V2000
    4.8376   -1.2272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2678   -0.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6330    0.2711    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1552    2.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8918    1.2370    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2602   -0.3209    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.0319   -0.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9182    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2907    0.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3741   -0.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2597    3.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2416    2.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8414   -1.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4188   -2.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4226   -2.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8777    0.6172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6922   -0.7657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8370   -0.8263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6258   -0.4155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7239    1.2075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3325    0.4156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8847    0.5504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4856    1.3168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7753   -0.5344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2137   -1.2937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9730   -0.8553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8763    3.1494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3245    3.8308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6431    3.2790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4938    3.1928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6752    2.8786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9894    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3648   -2.8383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0177   -2.3812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4766   -1.6902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8237   -2.1474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4381   -2.9521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7380   -3.7761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.4762    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 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  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>
97897

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
295

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAYMAAAAwAAAAAAAAAAAAAAAAGgAAAAAADxSggAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAACAAAEAAAAAAGAwPAPgAAAAAAAAACAAAIAABAAAYAADAAAAA==

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

>  <PUBCHEM_IUPAC_CAS_NAME>
butanoic 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) butanoate

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

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

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
butyric acid 2-bornyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H24O2/c1-5-6-12(15)16-11-9-10-7-8-14(11,4)13(10,2)3/h10-11H,5-9H2,1-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
VIPNQHBVIDJXJE-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
4.1

>  <PUBCHEM_EXACT_MASS>
224.17763

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H24O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
224.34

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

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC(=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

$$$$
