90720
 OpenBabel05082101102D

 41 41  0  0  1  0  0  0  0  0999 V2000
    3.7320    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5622    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5622    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403    0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403   -1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0991    1.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8722    1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0252    1.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0991    1.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2522    1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0252    1.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401   -2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
  2 16  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 12  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  2  3  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  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 17  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
90720

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
348

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAAAAAADhSggAICCAAABACIAiDSCAAAAAAgAAAICAAAAAgIBAIAIQACEAAAgAAIoAMAgMAPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[1-methyl-3-(2,6,6-trimethylcyclohexen-1-yl)allyl] acetate

>  <PUBCHEM_IUPAC_CAS_NAME>
acetic acid 4-(2,6,6-trimethyl-1-cyclohexenyl)but-3-en-2-yl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl acetate

>  <PUBCHEM_IUPAC_NAME>
4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl acetate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl ethanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [1-methyl-3-(2,6,6-trimethylcyclohexen-1-yl)allyl] ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H24O2/c1-11-7-6-10-15(4,5)14(11)9-8-12(2)17-13(3)16/h8-9,12H,6-7,10H2,1-5H3

>  <PUBCHEM_IUPAC_INCHIKEY>
WODKSVNXBYBTQC-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
3.5

>  <PUBCHEM_EXACT_MASS>
236.17763

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H24O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
236.35

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(CCC1)(C)C)C=CC(C)OC(=O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(CCC1)(C)C)C=CC(C)OC(=O)C

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
236.17763

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
11  13  1
14  15  3

$$$$
