61696
 OpenBabel05082101102D

 34 35  0  0  1  0  0  0  0  0999 V2000
    6.2364    0.3871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5044    1.9568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3565    0.5827    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6154   -0.3832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9880   -0.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3301   -0.0355    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0931    1.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9576    0.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2164   -0.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0977    1.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8627   -1.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7972   -1.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    1.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2298    1.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8353   -1.2042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2890    0.5831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7753    2.0977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7063    1.6573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3636   -0.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7627    0.6625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4113   -1.4806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6224   -1.0698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4988    1.3882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9372    2.1475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6966    1.7091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1632   -0.9178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4049   -1.7606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5621   -2.0023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4058   -2.0752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6789   -2.5655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1886   -1.8386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9678    2.3678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7918    2.0679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4919    1.2440    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  6  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 15  1  1  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 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61696

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
270

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAYMAAAAwAAAAAAAAAAAAAAAAGgAAAAAADxSggAICCAAABAAIAACQCAAAAAAAAAAAAAAAAAAAAAIAAAACAAAEAAAAAAGAwPAPgAAAAAAAAACAAAYAADAAAYAADAAAAA==

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

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

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

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

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

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H20O2/c1-8(13)14-10-11(2,3)9-5-6-12(10,4)7-9/h9-10H,5-7H2,1-4H3/t9-,10?,12+/m1/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
JUWUWIGZUVEFQB-MAZPRZIYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.1

>  <PUBCHEM_EXACT_MASS>
196.14633

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H20O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
196.29

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

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)OC1[C@]2(CC[C@H](C2)C1(C)C)C

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
196.14633

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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  6
4  15  5

$$$$
