162644
  -OEChem-04282423502D

 49 52  0     1  0  0  0  0  0999 V2000
    5.8626   -1.2143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5005   -3.5052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8440   -2.9718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5126   -0.4359    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3786   -0.9359    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5126    0.5641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3947   -1.9774    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2446   -0.4359    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6026   -0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3786    1.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6026    1.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6466    0.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2446    0.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5946   -1.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4966   -2.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3947    2.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4966    2.6334    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5946    2.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3827   -2.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9047   -2.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    3.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    3.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425   -1.3609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2487    0.1391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0473   -0.1560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3980   -0.3575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9910   -1.0441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9910    1.1723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3980    0.4857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9566    0.6010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1096    0.3741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3366   -0.4728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7816    0.8741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9846   -1.8736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3810   -2.5664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0038    1.9901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6127    2.6860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3810    2.6946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9846    2.0017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3713   -3.1538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2209   -3.3709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4380   -2.5214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5357    3.1854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3120    4.0332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4642    3.8095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3121    4.0370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921    4.0433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879    2.9694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 19  1  0  0  0  0
  2 15  2  0  0  0  0
  3 19  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  1  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 24  1  6  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 25  1  1  0  0  0
  7 15  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  6  0  0  0
  8 13  1  0  0  0  0
  8 26  1  6  0  0  0
  9 14  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 18  1  0  0  0  0
 11 29  1  0  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 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 16 17  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  6  0  0  0
 17 22  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 23  2  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
162644

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
647

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAASAAAAAwYIAAAAAAAEiAAAAAGgAAAAAADxSggAICCAAABACIAqDSCAAAAAAgAAAICAEAAAgABBYIIQACEAAEoAAIIAOKyPCPgAAAAAAAAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,2R,5R,9R,12R,16R)-1,5,12-trimethyl-5-vinyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-7-ene-11,13-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,2R,5R,9R,12R,16R)-5-ethenyl-1,5,12-trimethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-7-ene-11,13-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>,2<I>R</I>,5<I>R</I>,9<I>R</I>,12<I>R</I>,16<I>R</I>)-5-ethenyl-1,5,12-trimethyl-10-oxatetracyclo[7.6.1.0<SUP>2,7</SUP>.0<SUP>12,16</SUP>]hexadec-7-ene-11,13-dione

> <PUBCHEM_IUPAC_NAME>
(1R,2R,5R,9R,12R,16R)-5-ethenyl-1,5,12-trimethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-7-ene-11,13-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,2R,5R,9R,12R,16R)-5-ethenyl-1,5,12-trimethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-7-ene-11,13-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,2R,5R,9R,12R,16R)-1,5,12-trimethyl-5-vinyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-7-ene-11,13-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H26O3/c1-5-18(2)8-6-13-12(11-18)10-14-16-19(13,3)9-7-15(21)20(16,4)17(22)23-14/h5,10,13-14,16H,1,6-9,11H2,2-4H3/t13-,14-,16-,18-,19-,20+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MPHXYQVSOFGNEN-JGHPTVLTSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
314.18819469

> <PUBCHEM_MOLECULAR_FORMULA>
C20H26O3

> <PUBCHEM_MOLECULAR_WEIGHT>
314.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CCC2C(=CC3C4C2(CCC(=O)C4(C(=O)O3)C)C)C1)C=C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]1(CC[C@@H]2C(=C[C@@H]3[C@@H]4[C@@]2(CCC(=O)[C@@]4(C(=O)O3)C)C)C1)C=C

> <PUBCHEM_CACTVS_TPSA>
43.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
314.18819469

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
17  21  6
4  12  5
5  24  6
6  25  5
7  20  6
8  26  6

$$$$
