5281515
 OpenBabel05082101102D

 39 40  0  0  1  0  0  0  0  0999 V2000
    2.9665    1.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7095    0.2552    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6754   -0.0036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9404    0.9693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4507   -0.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2233    2.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5414    0.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9507   -1.5767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4075   -0.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8167   -1.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5488   -1.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5414    1.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6827   -1.5767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8167   -0.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8880    0.4736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7864   -0.8463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5388    0.8072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1017    1.5679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9137   -0.4007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0123   -1.1491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8225    2.0375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3825    2.7959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6241    2.3559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1592    2.0863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4008    1.6463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8408    0.8879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4137   -1.8867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607   -2.1136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0251   -0.0576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5939    0.5877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7860   -1.6495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1476   -0.9162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0784    1.8064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0045    1.8064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6827   -2.1967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4367   -0.0767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8167    0.5433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1967   -0.0767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 16  1  6  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  1  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 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>
5281515

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
293

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwAAAAAAAAAAAAAAAAAABgAAAAAAAAAAAAAAAAAEAAAAAAGAAAAAAADwCAAAACAAAAAACAAiBCAAAAAAAgAAAACAAAAAgAAAIAAQAAAAAAgAAIAAMAgMAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,4E,9S)-4,11,11-trimethyl-8-methylene-bicyclo[7.2.0]undec-4-ene

>  <PUBCHEM_IUPAC_CAS_NAME>
(1R,4E,9S)-4,11,11-trimethyl-8-methylenebicyclo[7.2.0]undec-4-ene

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>,4<I>E</I>,9<I>S</I>)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene

>  <PUBCHEM_IUPAC_NAME>
(1R,4E,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,4E,9S)-4,11,11-trimethyl-8-methylidene-bicyclo[7.2.0]undec-4-ene

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,4E,9S)-4,11,11-trimethyl-8-methylene-bicyclo[7.2.0]undec-4-ene

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

>  <PUBCHEM_IUPAC_INCHIKEY>
NPNUFJAVOOONJE-GFUGXAQUSA-N

>  <PUBCHEM_XLOGP3_AA>
4.4

>  <PUBCHEM_EXACT_MASS>
204.187801

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H24

>  <PUBCHEM_MOLECULAR_WEIGHT>
204.35

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CCCC(=C)C2CC(C2CC1)(C)C

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

>  <PUBCHEM_CACTVS_TPSA>
0

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
204.187801

>  <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>
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>
2  16  6
3  17  5

$$$$
