5281522
 OpenBabel05082101102D

 39 40  0  0  1  0  0  0  0  0999 V2000
    4.0835   -1.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4245   -0.7645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4848   -0.4225    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1361   -1.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3642   -0.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7434   -2.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0239   -2.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9848    0.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8642    0.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1585    1.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6905    1.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9245    2.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9245    2.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5566    1.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0268   -1.3643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6379   -0.4948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5540   -1.1549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9232   -1.9508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4002   -1.0414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9675   -0.5654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1604   -2.4429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5326   -3.2368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3265   -2.8646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8131   -2.6365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6070   -2.2643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2348   -1.4704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2897   -0.0074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4182    0.7218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9129    1.9977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5426    1.3564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1023    2.6651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4065    2.4118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6015    0.7449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -0.3127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1366    2.6538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8666    1.3914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0935    2.2384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2466    2.4653    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>
5281522

>  <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,4Z,9S)-4,11,11-trimethyl-8-methylene-bicyclo[7.2.0]undec-4-ene

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

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

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

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

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,4Z,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-FLFDDASRSA-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

$$$$
