61418
 OpenBabel05082101102D

 43 44  0  0  1  0  0  0  0  0999 V2000
    5.8338   -1.1836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2640   -0.4517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6291    0.3147    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1514    2.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8880    1.2806    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2564   -0.2773    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0281   -0.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9144    0.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2869    0.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3703   -0.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2559    3.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2378    2.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8376   -1.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4150   -2.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4188   -2.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9962   -3.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8739    0.6608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6884   -0.7221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8332   -0.7827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6220   -0.3719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7201    1.2511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3287    0.4592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8809    0.5940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4818    1.3603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7714   -0.4908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2099   -1.2501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9692   -0.8117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8725    3.1929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3207    3.8743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6393    3.3225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4900    3.2364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6714    2.9221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9856    2.1035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3610   -2.7948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0139   -2.3376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4728   -1.6466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8199   -2.1038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9422   -3.7882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5951   -3.3310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9460   -2.6401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3824   -3.3118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540   -3.8754    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  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 18  1  0  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 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  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>
61418

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
308

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAYMAAAAwAAAAAAAAAAAAAAAAGgAAAAAADxSggAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAACAAAEAAAAAAGIwPAPgAAAAAAAAACAAAIAABAAAYAADAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R)-1,7,7-trimethylnorbornan-2-yl] pentanoate

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

>  <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>R</I>)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] pentanoate

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

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

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
valeric acid [(2R)-1,7,7-trimethylnorbornan-2-yl] ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H26O2/c1-5-6-7-13(16)17-12-10-11-8-9-15(12,4)14(11,2)3/h11-12H,5-10H2,1-4H3/t11?,12-,15?/m1/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
ILUAVCBOWYHFAI-MQYJIDSJSA-N

>  <PUBCHEM_XLOGP3>
4.7

>  <PUBCHEM_EXACT_MASS>
238.19328

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H26O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
238.37

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

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC(=O)O[C@@H]1CC2CCC1(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>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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  3
5  9  3

$$$$
