442348
 OpenBabel05082101102D

 39 41  0  0  1  0  0  0  0  0999 V2000
    4.0430   -0.7073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1420   -0.2734    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9195    0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5430    1.4834    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.1499    0.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9070   -1.6920    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4569   -0.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9440   -0.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9288   -1.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5430    1.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2616    1.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1665    0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6286   -2.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9769    2.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3762    0.0954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2740    2.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7199    0.2257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5577    0.9365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7279   -2.2856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0551   -0.5216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9452   -1.3437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0820   -0.8779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5640   -0.2734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3551   -2.1040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1025   -2.4638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7285    1.8625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8537    1.9215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7947    1.0467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7563    0.8786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299    0.0648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2437   -0.2616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7710    0.8395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1994   -2.8317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0760   -2.8136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0578   -1.9369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5355    2.1153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2459    2.9429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4183    2.6533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  1  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2 16  1  6  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 20  1  1  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 13  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  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
 14 34  1  0  0  0  0
 14 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>
442348

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
323

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwAAAAAAAAAAAAAAAAAAAAAYMAAAAgAAAABAAYAACAAAAAGAAAAAAADwCAAAACAAAAAACAAiBCAAAAAAAgAAAACAAAAAgAAAIAAQAAAAAAgAAIAAMAgMAPgAAAAAAAAAAAAAAAAAAAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,2R,5S)-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-8-ene

>  <PUBCHEM_IUPAC_CAS_NAME>
(1S,2R,5S)-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-8-ene

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,2<I>R</I>,5<I>S</I>)-2,6,6,8-tetramethyltricyclo[5.3.1.0<SUP>1,5</SUP>]undec-8-ene

>  <PUBCHEM_IUPAC_NAME>
(1S,2R,5S)-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-8-ene

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,2R,5S)-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-8-ene

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,2R,5S)-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-8-ene

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H24/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h7,11-13H,5-6,8-9H2,1-4H3/t11-,12?,13+,15+/m1/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
IRAQOCYXUMOFCW-YKURLNKLSA-N

>  <PUBCHEM_XLOGP3_AA>
4.6

>  <PUBCHEM_EXACT_MASS>
204.187801

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H24

>  <PUBCHEM_MOLECULAR_WEIGHT>
204.35

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC2C13CC=C(C(C3)C2(C)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1CC[C@@H]2[C@]13CC=C(C(C3)C2(C)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>
3

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <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>
1  5  5
2  16  6
4  5  3
6  14  6

$$$$
