23623651
 OpenBabel05082101102D

 43 44  0  0  1  0  0  0  0  0999 V2000
    4.9886   -1.2272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4188   -0.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7839    0.2711    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3061    2.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0427    1.2370    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4112   -0.3209    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1828   -0.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0692    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4417    0.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5251   -0.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4106    3.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3926    2.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9924   -1.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5698   -2.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5736   -2.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1510   -3.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2627    2.0581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8432   -0.7657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9879   -0.8263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7768   -0.4155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8749    1.2075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4834    0.4156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0356    0.5504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6366    1.3168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9262   -0.5344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3646   -1.2937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1240   -0.8553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0272    3.1494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4755    3.8308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7940    3.2790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6447    3.1928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8262    2.8786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1404    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5157   -2.8383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1686   -2.3812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8356   -1.7459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5890   -2.9521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8889   -3.7761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7129   -3.4762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5079   -1.1331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6444   -0.9808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4921   -1.8443    0.0000 H   0  0  0  0  0  0  0  0  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  1  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 18  1  6  0  0  0
  6  1  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  1  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  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>
23623651

>  <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>
AAADceBwMAAAAAAAAAAAAAAAAAAAAYMAAAAwAAAAAAAAAAAAAAAAGgAAAAAADxSggAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAACAAAEAAAAAAGAwPAPgAAAAAAAAACAAAIAABAAAYAADAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1S,2R,4S)-1,7,7-trimethylnorbornan-2-yl] 3-methylbutanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
3-methylbutanoic acid [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
[(1<I>S</I>,2<I>R</I>,4<I>S</I>)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-methylbutanoate

>  <PUBCHEM_IUPAC_NAME>
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-methylbutanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-methylbutanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-methylbutyric acid [(1S,2R,4S)-1,7,7-trimethylnorbornan-2-yl] ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H26O2/c1-10(2)8-13(16)17-12-9-11-6-7-15(12,5)14(11,3)4/h10-12H,6-9H2,1-5H3/t11-,12+,15+/m0/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
MPYYVGIJHREDBO-YWPYICTPSA-N

>  <PUBCHEM_XLOGP3>
4.6

>  <PUBCHEM_EXACT_MASS>
238.19328

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H26O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
238.37

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

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CC(=O)O[C@@H]1C[C@@H]2CC[C@]1(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>
3

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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  6
3  10  5
5  18  6

$$$$
