108377
 OpenBabel05082101102D

 43 44  0  0  1  0  0  0  0  0999 V2000
    4.9886   -0.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4188    0.0020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7839    0.7684    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0427    1.7343    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0692    1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4112    0.1763    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3061    2.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1828    0.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4417    1.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5251   -0.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5844    1.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0876    0.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9924   -0.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5698   -1.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5736   -1.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1510   -2.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0287    1.1144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8432   -0.2684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6239    3.2492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6930    2.8088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9879   -0.3290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7768    0.0818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0356    1.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6366    1.8140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9262   -0.0371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3646   -0.7964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1240   -0.3580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1266    2.2912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2838    2.5329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0421    1.6901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9692    1.5338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4790    0.8069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    0.3166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5157   -2.3411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1686   -1.8839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8356   -1.2487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5890   -2.4549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8889   -3.2788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7129   -2.9789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5079   -0.6358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6444   -0.4836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4921   -1.3471    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 18  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 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  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
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
108377

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
319

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAYMAAAAwAAAAAAAAAAAAAAAAGgAAAAAADxSggAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAACAAAEAAAAAAGAwPAPgAAAAAAAAACAAAYAADAAAYAADAAAAA==

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

>  <PUBCHEM_IUPAC_CAS_NAME>
3-methylbutanoic 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) 3-methylbutanoate

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

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

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H26O2/c1-10(2)8-12(16)17-13-14(3,4)11-6-7-15(13,5)9-11/h10-11,13H,6-9H2,1-5H3

>  <PUBCHEM_IUPAC_INCHIKEY>
UWEYUMKZEVARAF-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
4.3

>  <PUBCHEM_EXACT_MASS>
238.19328

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H26O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
238.37

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

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

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
238.19328

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <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

$$$$
