12004383
 OpenBabel05082101102D

 39 39  0  0  1  0  0  0  0  0999 V2000
    4.5981    1.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7320    0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4641    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    2.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    2.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981    2.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350    2.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7881    2.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5611    1.8060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7881    2.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4081    1.5791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4081    2.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.5600    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  7  1  0  0  0  0
  1  9  1  1  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  6  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 25  1  0  0  0  0
  9 14  2  0  0  0  0
  9 26  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  2  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
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 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>
12004383

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
293

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGAAAAAAADwCAAAACAAAAAACAAiBCAAAAAAAgAAAICAAAAAgAAAIAAQAAAAAAgAAIAAMAgMAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,4R)-3-isopropenyl-1-isopropyl-4-methyl-4-vinyl-cyclohexene

>  <PUBCHEM_IUPAC_CAS_NAME>
(3S,4R)-4-ethenyl-4-methyl-3-(1-methylethenyl)-1-propan-2-ylcyclohexene

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>S</I>,4<I>R</I>)-4-ethenyl-4-methyl-1-propan-2-yl-3-prop-1-en-2-ylcyclohexene

>  <PUBCHEM_IUPAC_NAME>
(3S,4R)-4-ethenyl-4-methyl-1-propan-2-yl-3-prop-1-en-2-ylcyclohexene

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,4R)-4-ethenyl-4-methyl-1-propan-2-yl-3-prop-1-en-2-yl-cyclohexene

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,4R)-3-isopropenyl-1-isopropyl-4-methyl-4-vinyl-cyclohexene

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,10-11,14H,1,4,8-9H2,2-3,5-6H3/t14-,15-/m0/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
MXDMETWAEGIFOE-GJZGRUSLSA-N

>  <PUBCHEM_XLOGP3_AA>
5.3

>  <PUBCHEM_EXACT_MASS>
204.187801

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H24

>  <PUBCHEM_MOLECULAR_WEIGHT>
204.35

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1=CC(C(CC1)(C)C=C)C(=C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1=C[C@H]([C@@](CC1)(C)C=C)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>
0

>  <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  7  6
2  10  5

$$$$
