443131
  DSViewer          3D                             0

 34 35  0  0  0  0  0  0  0  0999 V2000
    3.2841   -1.0824    0.7461 O   0  0  0  0  0  0  0  0  0  1
    1.1176   -1.8444    0.7574 O   0  0  0  0  0  0  0  0  0  2
    5.5989   -0.1988    0.8723 C   0  0  3  0  0  0  0  0  0  3
    5.1415    1.2434    0.4066 C   0  0  0  0  0  0  0  0  0  4
    5.3875    0.8150   -1.0855 C   0  0  3  0  0  0  0  0  0  5
    4.6098   -1.1574    0.1201 C   0  0  2  0  0  0  0  0  0  6
    7.0165   -0.3078    0.2683 C   0  0  0  0  0  0  0  0  0  7
    4.5568   -0.4878   -1.2921 C   0  0  0  0  0  0  0  0  0  8
    6.8734    0.4161   -1.0692 C   0  0  0  0  0  0  0  0  0  9
    5.6344   -0.5095    2.3785 C   0  0  0  0  0  0  0  0  0 10
    6.0730    2.3828    0.8763 C   0  0  0  0  0  0  0  0  0 11
    3.6844    1.6611    0.7296 C   0  0  0  0  0  0  0  0  0 12
    2.2435   -1.9502    0.2535 C   0  0  0  0  0  0  0  0  0 13
    2.4545   -3.0266   -0.7997 C   0  0  0  0  0  0  0  0  0 14
    5.1942    1.5591   -1.8696 H   0  0  0  0  0  0  0  0  0 15
    4.9576   -2.2003    0.1497 H   0  0  0  0  0  0  0  0  0 16
    7.7525    0.1846    0.9039 H   0  0  0  0  0  0  0  0  0 17
    7.3013   -1.3497    0.1218 H   0  0  0  0  0  0  0  0  0 18
    3.5308   -0.2580   -1.5796 H   0  0  0  0  0  0  0  0  0 19
    5.0117   -1.1281   -2.0478 H   0  0  0  0  0  0  0  0  0 20
    7.1108   -0.2468   -1.9013 H   0  0  0  0  0  0  0  0  0 21
    7.5161    1.2955   -1.1099 H   0  0  0  0  0  0  0  0  0 22
    5.9681   -1.5360    2.5304 H   0  0  0  0  0  0  0  0  0 23
    4.6364   -0.3864    2.7990 H   0  0  0  0  0  0  0  0  0 24
    6.3241    0.1733    2.8747 H   0  0  0  0  0  0  0  0  0 25
    5.6901    3.3376    0.5161 H   0  0  0  0  0  0  0  0  0 26
    7.0750    2.2206    0.4791 H   0  0  0  0  0  0  0  0  0 27
    6.1120    2.3952    1.9656 H   0  0  0  0  0  0  0  0  0 28
    3.5035    2.6690    0.3561 H   0  0  0  0  0  0  0  0  0 29
    3.5308    1.6410    1.8086 H   0  0  0  0  0  0  0  0  0 30
    2.9926    0.9675    0.2516 H   0  0  0  0  0  0  0  0  0 31
    1.5110   -3.5373   -0.9921 H   0  0  0  0  0  0  0  0  0 32
    3.1904   -3.7466   -0.4417 H   0  0  0  0  0  0  0  0  0 33
    2.8135   -2.5684   -1.7213 H   0  0  0  0  0  0  0  0  0 34
  6  1  1  0  0  0
  1 13  1  0  0  0
  2 13  2  0  0  0
  3  4  1  0  0  0
  3  6  1  0  0  0
  3  7  1  0  0  0
  3 10  1  0  0  0
  4  5  1  0  0  0
  4 11  1  0  0  0
  4 12  1  0  0  0
  5  8  1  0  0  0
  5  9  1  0  0  0
  5 15  1  0  0  0
  6  8  1  0  0  0
  6 16  1  0  0  0
  7  9  1  0  0  0
  7 17  1  0  0  0
  7 18  1  0  0  0
  8 19  1  0  0  0
  8 20  1  0  0  0
  9 21  1  0  0  0
  9 22  1  0  0  0
 10 23  1  0  0  0
 10 24  1  0  0  0
 10 25  1  0  0  0
 11 26  1  0  0  0
 11 27  1  0  0  0
 11 28  1  0  0  0
 12 29  1  0  0  0
 12 30  1  0  0  0
 12 31  1  0  0  0
 13 14  1  0  0  0
 14 32  1  0  0  0
 14 33  1  0  0  0
 14 34  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
443131

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

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(3S)-4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S)-4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S)-4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(2S)-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?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KGEKLUUHTZCSIP-YZRBJQDESA-N

> <PUBCHEM_XLOGP3>
3.3

> <PUBCHEM_EXACT_MASS>
196.146

> <PUBCHEM_MOLECULAR_FORMULA>
C12H20O2

> <PUBCHEM_MOLECULAR_WEIGHT>
196.286

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)O[C@H]1CC2CCC1(C2(C)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
196.146

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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  5
3  10  3
5  15  3

$$$$