117336
 OpenBabel05082101102D

 41 43  0  0  1  0  0  0  0  0999 V2000
    4.8376   -0.8177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2678   -0.0857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6330    0.6807    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1552    2.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8918    1.6466    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2602    0.0887    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.0319    0.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9182    1.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2907    1.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3741   -0.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2597    3.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2416    3.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8414   -0.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4188   -1.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4226   -1.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9924   -2.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5698   -3.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5736   -3.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8777    1.0268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6922   -0.3561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8370   -0.4167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6258   -0.0059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7239    1.6171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3325    0.8251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8847    0.9600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4856    1.7263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7753   -0.1248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2137   -0.8841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9730   -0.4457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8763    3.5589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3245    4.2403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6431    3.6885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4938    3.6024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6752    3.2881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9894    2.4696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0670   -1.3904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6100   -2.5762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3824   -2.8586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9254   -4.0444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3116   -4.1856    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 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 37  1  0  0  0  0
 16 18  2  0  0  0  0
 16 38  1  0  0  0  0
 17 19  2  0  0  0  0
 17 39  1  0  0  0  0
 18 19  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
117336

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
368

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYMAAAAwYAAAAAAAAAABAAAAGgAAAAAADxSgmAIyCIAABACIAiDSCAACAAAkAAAIiAEACMgIJjKANRiCMQAkwAEIqYeIyPCPgAAAAAAAAACAAAIAABAAAYAADAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(1,7,7-trimethylnorbornan-2-yl) benzoate

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

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) benzoate

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

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

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
benzoic acid 2-bornyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H22O2/c1-16(2)13-9-10-17(16,3)14(11-13)19-15(18)12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
FLOISDYCXINJOB-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
5

>  <PUBCHEM_EXACT_MASS>
258.16198

>  <PUBCHEM_MOLECULAR_FORMULA>
C17H22O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
258.35

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C2CCC1(C(C2)OC(=O)C3=CC=CC=C3)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(C2CCC1(C(C2)OC(=O)C3=CC=CC=C3)C)C

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
258.16198

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <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
14  15  8
14  16  8
15  17  8
16  18  8
17  19  8
18  19  8
3  10  3
5  9  3

$$$$
