6448
  -OEChem-10131508152D

 34 35  0     1  0  0  0  0  0999 V2000
    3.6730   -1.8421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6639    0.1238    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1861    2.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9227    1.0897    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.9318   -0.8762    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.4958   -0.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4318   -0.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7547    0.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4051   -0.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2906    3.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2726    2.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7071   -2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4483   -3.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9299    0.4698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4237   -1.2536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2838   -1.2176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0872   -0.8215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1612    0.5476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8841   -0.3007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3460    0.1445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9667    0.9135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8062   -0.6817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2446   -1.4410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0040   -1.0026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5247    3.0455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7062    2.7313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0204    1.9127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9072    3.0021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3554    3.6835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6740    3.1317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8494   -2.9064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2878   -3.6657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0472   -3.2273    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  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 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  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 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  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>
6448

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid 2-bornyl 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

> <PUBCHEM_IUPAC_INCHIKEY>
KGEKLUUHTZCSIP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.3

> <PUBCHEM_EXACT_MASS>
196.14633

> <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)OC1CC2CCC1(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>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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  3
5  4  3

$$$$
