6428986
 OpenBabel05082101102D

 39 40  0  0  1  0  0  0  0  0999 V2000
    5.4490    0.3292    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3089    1.2863    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0501    0.3204    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5723    2.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2756    0.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9490   -0.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8290   -0.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3150    0.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9490   -0.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8639   -1.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4490   -1.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4490   -1.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9490   -2.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9490   -0.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5289    2.1073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8301   -0.5007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8901    2.8012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9591    2.3608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2706    1.5951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6613    1.0589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3664   -0.7489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0567   -1.1474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6250    0.2922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8520    1.1392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0050    1.3661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174   -0.1982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5316   -0.3248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8413    0.0737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2443   -1.5663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8856   -2.1643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4836   -1.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1390   -1.9398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4121   -2.5789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2590   -2.8058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4859   -1.9589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4859   -0.8468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2590    0.0001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4121   -0.2268    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  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  4  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  7  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 10  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  2  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  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>
6428986

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
304

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwAAAAAAAAAAAAAAAAAABgAAAAAAAgQAAAAAAAAAAAAAAAGAAAAAAADwCAAAACAAAAAACAAiBCAAAAAAAgAAAACAAAAAgAAAIAAQAAAAAAgAAIAAMAgMAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,5S)-2,6-dimethyl-6-(4-methylpent-3-enyl)bicyclo[3.1.1]hept-2-ene

>  <PUBCHEM_IUPAC_CAS_NAME>
(1S,5S)-2,6-dimethyl-6-(4-methylpent-3-enyl)bicyclo[3.1.1]hept-2-ene

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,5<I>S</I>)-2,6-dimethyl-6-(4-methylpent-3-enyl)bicyclo[3.1.1]hept-2-ene

>  <PUBCHEM_IUPAC_NAME>
(1S,5S)-2,6-dimethyl-6-(4-methylpent-3-enyl)bicyclo[3.1.1]hept-2-ene

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,5S)-2,6-dimethyl-6-(4-methylpent-3-enyl)bicyclo[3.1.1]hept-2-ene

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,5S)-2,6-dimethyl-6-(4-methylpent-3-enyl)bicyclo[3.1.1]hept-2-ene

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H24/c1-11(2)6-5-9-15(4)13-8-7-12(3)14(15)10-13/h6-7,13-14H,5,8-10H2,1-4H3/t13-,14-,15?/m0/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
YMBFCQPIMVLNIU-ZYOSVBKOSA-N

>  <PUBCHEM_XLOGP3_AA>
4.8

>  <PUBCHEM_EXACT_MASS>
204.187801

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H24

>  <PUBCHEM_MOLECULAR_WEIGHT>
204.35

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CCC2CC1C2(C)CCC=C(C)C

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

>  <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  8  3
2  16  6
3  17  5

$$$$
