91714761
  -OEChem-01022601582D

 52 53  0     1  0  0  0  0  0999 V2000
    3.0000   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.5600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7320   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -1.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2910    1.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3573    0.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1299   -1.9850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441   -1.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426   -0.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3335   -2.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1306   -2.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426   -0.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441    0.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631   -1.6160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -2.4630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369   -2.2360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880    1.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894    0.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8101   -2.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2087   -1.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646    1.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675    1.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8280    1.7459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9810    1.9729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7541    1.1259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6762   -0.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0747    0.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0747    0.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6762    1.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8202    0.6001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0475   -0.2467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8944   -0.0195    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  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 21  1  1  0  0  0
  3  6  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 13  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 14  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 15  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 16  1  0  0  0  0
 14 19  2  0  0  0  0
 15 18  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 18  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91714761

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
431

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4AAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGAAAAAAADwCAAAACAAAAAACAAiBCAAAAAAAgAAAACAAAAAgAAAIAAQAAAAAAgAAIAAMAgMAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4E,11S)-4,14,15,15-tetramethyl-8-methylene-bicyclo[9.3.1]pentadeca-1(14),4-diene

> <PUBCHEM_IUPAC_CAS_NAME>
(4E,11S)-4,14,15,15-tetramethyl-8-methylenebicyclo[9.3.1]pentadeca-1(14),4-diene

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>E</I>,11<I>S</I>)-4,14,15,15-tetramethyl-8-methylidenebicyclo[9.3.1]pentadeca-1(14),4-diene

> <PUBCHEM_IUPAC_NAME>
(4E,11S)-4,14,15,15-tetramethyl-8-methylidenebicyclo[9.3.1]pentadeca-1(14),4-diene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4E,11S)-4,14,15,15-tetramethyl-8-methylidene-bicyclo[9.3.1]pentadeca-1(14),4-diene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4E,11S)-4,14,15,15-tetramethyl-8-methylene-bicyclo[9.3.1]pentadeca-1(14),4-diene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H32/c1-15-7-6-8-16(2)10-14-19-17(3)11-13-18(12-9-15)20(19,4)5/h8,18H,1,6-7,9-14H2,2-5H3/b16-8+/t18-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SNPPNYAGNBWZCL-WHMKARLCSA-N

> <PUBCHEM_XLOGP3_AA>
5.4

> <PUBCHEM_EXACT_MASS>
272.250401021

> <PUBCHEM_MOLECULAR_FORMULA>
C20H32

> <PUBCHEM_MOLECULAR_WEIGHT>
272.5

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

> <PUBCHEM_CONNECTIVITY_SMILES>
CC1=CCCC(=C)CCC2CCC(=C(C2(C)C)CC1)C

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
272.250401021

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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  21  5

$$$$
