3656473
 OpenBabel05082101102D

 44 46  0  0  1  0  0  0  0  0999 V2000
    6.4074   -1.1836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8376   -0.4517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2027    0.3147    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7249    2.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4615    1.2806    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8300   -0.2773    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6017   -0.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4880    0.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8605    0.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9439   -0.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8294    3.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8114    2.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4112   -1.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9886   -2.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9924   -2.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4188   -1.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5698   -3.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4226   -1.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5736   -3.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4475    0.6608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   -0.7221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4067   -0.7827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1956   -0.3719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2937    1.2511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9022    0.4592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4544    0.5940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0554    1.3603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3450   -0.4908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5428   -0.8117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4461    3.1929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8943    3.8743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2128    3.3225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0636    3.2364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2450    2.9221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5592    2.1035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9346   -2.7948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5875   -2.3376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6808   -0.8832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9254   -3.6784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0670   -1.0244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3116   -3.8196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3824   -2.4926    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 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
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 12 37  1  0  0  0  0
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 14 15  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
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 17 19  2  0  0  0  0
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 18 20  2  0  0  0  0
 18 42  1  0  0  0  0
 19 20  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3656473

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
381

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYMAAAAwYAAAAAAAAAABAAAAGgAAAAAADxSgmAIyCIAABACIAiDSCAACAAAgAAAIiAEAAIgIIDKAFRCCIAAkwAEIiAeIyPCPgAAAAAAAAACAAAIAABAAAYAADAAAAA==

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

>  <PUBCHEM_IUPAC_CAS_NAME>
2-phenylacetic 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) 2-phenylacetate

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

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

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-phenylacetic acid 2-bornyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H24O2/c1-17(2)14-9-10-18(17,3)15(12-14)20-16(19)11-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
OVTUPLGIFCUERT-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
4.7

>  <PUBCHEM_EXACT_MASS>
272.17763

>  <PUBCHEM_MOLECULAR_FORMULA>
C18H24O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
272.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C2CCC1(C(C2)OC(=O)CC3=CC=CC=C3)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(C2CCC1(C(C2)OC(=O)CC3=CC=CC=C3)C)C

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
272.17763

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <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
15  16  8
15  17  8
16  18  8
17  19  8
18  20  8
19  20  8
3  10  3
5  9  3

$$$$
