13894537
  -OEChem-06062401122D

 39 40  0     1  0  0  0  0  0999 V2000
    5.4644    1.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981    0.6268    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4641   -0.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4644    1.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9644    1.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4629    0.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3141    0.1267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1730    1.3628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -1.4558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -0.7656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4644    0.5072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0844    1.1272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4644    1.7472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5013    2.3032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6544    2.5302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4274    1.6832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1307   -0.3481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -1.8482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -1.8482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    0.7094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.0191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.7656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.4558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    1.6268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    1.6268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0735    0.7609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3552    1.2638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8523    0.5456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 16  1  1  0  0  0
  3  7  1  0  0  0  0
  3 17  1  1  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  2  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13894537

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
304

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwAAAAAAAAAAAAAAAAGAAAAAAAAAAAAAAAAAAAAACAAAAAGAAAAAAADwCAAAACAAAAAACAAiBCAAAAAAAgAAAACAAAAAgAAAIAAQAAAAAAgAAIAAMAgMAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,2E,6E,10R)-3,7,11,11-tetramethylbicyclo[8.1.0]undeca-2,6-diene

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,2E,6E,10R)-3,7,11,11-tetramethylbicyclo[8.1.0]undeca-2,6-diene

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,2<I>E</I>,6<I>E</I>,10<I>R</I>)-3,7,11,11-tetramethylbicyclo[8.1.0]undeca-2,6-diene

> <PUBCHEM_IUPAC_NAME>
(1S,2E,6E,10R)-3,7,11,11-tetramethylbicyclo[8.1.0]undeca-2,6-diene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,2E,6E,10R)-3,7,11,11-tetramethylbicyclo[8.1.0]undeca-2,6-diene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,2E,6E,10R)-3,7,11,11-tetramethylbicyclo[8.1.0]undeca-2,6-diene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H24/c1-11-6-5-7-12(2)10-14-13(9-8-11)15(14,3)4/h6,10,13-14H,5,7-9H2,1-4H3/b11-6+,12-10+/t13-,14+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VPDZRSSKICPUEY-JEPMYXAXSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
204.187800766

> <PUBCHEM_MOLECULAR_FORMULA>
C15H24

> <PUBCHEM_MOLECULAR_WEIGHT>
204.35

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CCCC(=CC2C(C2(C)C)CC1)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C/1=C\CC/C(=C/[C@H]2[C@H](C2(C)C)CC1)/C

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
204.187800766

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <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>
2  16  5
3  17  5

$$$$