121596001
 OpenBabel05082101102D

 55 57  0  0  1  0  0  0  0  0999 V2000
    8.1679   -1.7259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8904   -1.5449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7147    2.9866    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1137    2.4778    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.9735    3.9526    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2369    4.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3420    2.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3725    3.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0272    2.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0091    1.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2385    3.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1317    1.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0453    0.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1498   -0.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0634   -0.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3408   -0.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0814   -2.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1860   -3.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0995   -3.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2040   -4.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9085   -2.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1176   -4.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8221   -3.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9266   -4.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7328    2.3669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9595    3.3327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5547    5.4676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6238    5.0272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7636    2.1713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5765    1.8207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8057    3.9231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4142    3.1311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6457    2.0278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1772    2.6727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3925    1.5481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9443    0.8667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6257    1.4185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7754    3.6338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2385    4.5638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5132    1.1198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9818    0.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5469    1.0343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6819   -0.7747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2134   -0.1298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9764   -0.4109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8392   -1.2769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7052   -1.4141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5675   -3.0840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0360   -3.7288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7024   -4.8929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8437   -2.3295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1824   -5.5518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3237   -2.9885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4930   -4.5996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 18  1  0  0  0  0
  2 18  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 26  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 27  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 12  2  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 13  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 14  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 15  2  0  0  0  0
 14 43  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 51  1  0  0  0  0
 22 24  2  0  0  0  0
 22 52  1  0  0  0  0
 23 25  2  0  0  0  0
 23 53  1  0  0  0  0
 24 25  1  0  0  0  0
 24 54  1  0  0  0  0
 25 55  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
121596001

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
526

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYMAAAAwYAAAAAAAAAABAAAAGgAAAAAADwCgmAIyCIAABACIAiDSCAACAAAgAAAIiAEAAIgIJDKANRCCMAAkwAEIqAeIyOCPgAAAAAAAAAAAAAQAACAAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[(E)-2-methyl-5-(2-methyl-3-methylene-norbornan-2-yl)pent-2-enyl] 2-phenylacetate

>  <PUBCHEM_IUPAC_CAS_NAME>
2-phenylacetic acid [(E)-2-methyl-5-(2-methyl-3-methylene-2-bicyclo[2.2.1]heptanyl)pent-2-enyl] ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
[(<I>E</I>)-2-methyl-5-(2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl)pent-2-enyl] 2-phenylacetate

>  <PUBCHEM_IUPAC_NAME>
[(E)-2-methyl-5-(2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl)pent-2-enyl] 2-phenylacetate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(E)-2-methyl-5-(2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl)pent-2-enyl] 2-phenylethanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-phenylacetic acid [(E)-2-methyl-5-(2-methyl-3-methylene-norbornan-2-yl)pent-2-enyl] ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H30O2/c1-17(16-25-22(24)14-19-9-5-4-6-10-19)8-7-13-23(3)18(2)20-11-12-21(23)15-20/h4-6,8-10,20-21H,2,7,11-16H2,1,3H3/b17-8+

>  <PUBCHEM_IUPAC_INCHIKEY>
FIZFZQIBGCHOJY-CAOOACKPSA-N

>  <PUBCHEM_XLOGP3_AA>
6.2

>  <PUBCHEM_EXACT_MASS>
338.22458

>  <PUBCHEM_MOLECULAR_FORMULA>
C23H30O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
338.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCCC1(C2CCC(C2)C1=C)C)COC(=O)CC3=CC=CC=C3

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C/C(=C\CCC1(C2CCC(C2)C1=C)C)/COC(=O)CC3=CC=CC=C3

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
338.22458

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
25

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <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>
20  21  8
20  22  8
21  23  8
22  24  8
23  25  8
24  25  8
3  7  3
4  11  3
5  9  3

$$$$
