6950274
 OpenBabel05082101102D

 34 35  0  0  1  0  0  0  0  0999 V2000
    5.2405   -1.7240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8103   -0.9920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4452   -0.2256    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9230    1.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1864    0.7403    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8179   -0.8177    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0463   -0.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1599    0.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7874    0.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7040   -1.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8185    2.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8366    2.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2367   -1.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6593   -2.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9664    1.5613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3859   -1.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2412   -1.3230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4523   -0.9122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3542    0.7108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7457   -0.0812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1935    0.0537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5925    0.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3029   -1.0311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8645   -1.7904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1052   -1.3520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2019    2.6526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7537    3.3340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4351    2.7822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5844    2.6960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4030    2.3818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0887    1.5632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2212   -2.4554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9214   -3.2793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0974   -2.9794    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 15  1  6  0  0  0
  6  1  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  1  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  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>
6950274

>  <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>
AAADceBwMAAAAAAAAAAAAAAAAAAAAYMAAAAwAAAAAAAAAAAAAAAAGgAAAAAADxSggAICCAAABAAIAACQCAAAAAAAAAAAAAAAAAAAAAIAAAACAAAEAAAAAAGAwPAPgAAAAAAAAACAAAIAABAAAYAADAAAAA==

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

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

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

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

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

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

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

>  <PUBCHEM_IUPAC_INCHIKEY>
KGEKLUUHTZCSIP-SCVCMEIPSA-N

>  <PUBCHEM_XLOGP3>
3.3

>  <PUBCHEM_EXACT_MASS>
196.14633

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H20O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
196.29

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

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)O[C@H]1C[C@H]2CC[C@@]1(C2(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>
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  15  6

$$$$
