6437467
 OpenBabel05082101102D

 44 44  0  0  1  0  0  0  0  0999 V2000
    5.5981    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.0000   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894   -2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880   -3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675   -3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646   -3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369   -0.5740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -0.3470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631   -1.1940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081   -1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2881   -0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2881   -0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081    0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5560    1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7741    2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1541    3.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 17  1  0  0  0  0
  2 17  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  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
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  2  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 18  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6437467

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
375

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAAAAAADxSggAICCAAABACIAiDSCAAAAAAgAAAACAAAAAgABAIAIQACEAAAgAAIIAMAgAAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[(E)-1,2-dimethyl-3-(2,6,6-trimethylcyclohex-2-en-1-yl)allyl] acetate

>  <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(E)-3-methyl-4-(2,6,6-trimethyl-1-cyclohex-2-enyl)but-3-en-2-yl] ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
[(<I>E</I>)-3-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl] acetate

>  <PUBCHEM_IUPAC_NAME>
[(E)-3-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl] acetate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(E)-3-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl] ethanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(E)-1,2-dimethyl-3-(2,6,6-trimethylcyclohex-2-en-1-yl)allyl] ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H26O2/c1-11-8-7-9-16(5,6)15(11)10-12(2)13(3)18-14(4)17/h8,10,13,15H,7,9H2,1-6H3/b12-10+

>  <PUBCHEM_IUPAC_INCHIKEY>
TYUPZTIJMKMYHL-ZRDIBKRKSA-N

>  <PUBCHEM_XLOGP3_AA>
4.2

>  <PUBCHEM_EXACT_MASS>
250.19328

>  <PUBCHEM_MOLECULAR_FORMULA>
C16H26O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
250.38

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CCCC(C1C=C(C)C(C)OC(=O)C)(C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CCCC(C1/C=C(\C)/C(C)OC(=O)C)(C)C

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
250.19328

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
14  16  3
4  11  3

$$$$
