163073899
  -OEChem-09062604222D

 56 60  0     1  0  0  0  0  0999 V2000
    5.2532    1.6506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2249    2.6542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3866    0.7238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6238   -0.9212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9946   -0.3150    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2875    0.3921    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.9946    1.0992    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7017    0.3921    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7406   -1.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2487    2.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4146    0.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7119    0.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7641    1.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2773    0.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2527    2.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365   -1.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9892    1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8743   -0.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5774    0.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0238    1.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3351   -1.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5763    2.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7948   -2.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5744    2.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2556   -3.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1270    3.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1250    3.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4553    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0076   -0.1473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8010   -1.9423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3589   -1.3713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1883    2.7264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6304    2.1554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8440    0.5815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7597    2.7436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9878    2.9472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2296   -1.9595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0014   -2.1631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4005   -1.0242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4936   -0.7550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8789   -1.1488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8423   -1.9450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3001    3.0822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2510   -2.8766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2876   -2.0804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4292    1.8626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1428    2.2178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7335   -2.9646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9213   -3.8210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7777   -3.6332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2721    3.9017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5586    3.5465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0868    2.6183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7439    3.1988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1633    3.8560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 20  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 29  1  0  0  0  0
  8 12  1  0  0  0  0
  8 30  1  0  0  0  0
  9 16  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 15  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 19  2  3  0  0  0
 12 17  2  0  0  0  0
 12 20  1  0  0  0  0
 14 18  2  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 18  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 21  1  0  0  0  0
 18 40  1  0  0  0  0
 19 22  1  0  0  0  0
 19 41  1  0  0  0  0
 21 23  2  3  0  0  0
 22 24  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 25  1  0  0  0  0
 23 44  1  0  0  0  0
 24 26  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 27  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 28  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
163073899

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
873

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAABgASIAAAAgQAAABIAQIEgAAAAAGgAAAAAADwSAgAACCAAABACIAiDSCAAACAAgIAAICAEAAEgIBBIAIQACEAAEwAAIoQOK7PiPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6,16-di(butylidene)-5,17-dioxapentacyclo[9.4.3.01,11.02,10.03,7]octadeca-3(7),12-diene-4,18-dione

> <PUBCHEM_IUPAC_CAS_NAME>
6,16-di(butylidene)-5,17-dioxapentacyclo[9.4.3.01,11.02,10.03,7]octadeca-3(7),12-diene-4,18-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
6,16-di(butylidene)-5,17-dioxapentacyclo[9.4.3.0<SUP>1,11</SUP>.0<SUP>2,10</SUP>.0<SUP>3,7</SUP>]octadeca-3(7),12-diene-4,18-dione

> <PUBCHEM_IUPAC_NAME>
6,16-di(butylidene)-5,17-dioxapentacyclo[9.4.3.01,11.02,10.03,7]octadeca-3(7),12-diene-4,18-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6,16-di(butylidene)-5,17-dioxapentacyclo[9.4.3.01,11.02,10.03,7]octadeca-3(7),12-diene-4,18-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6,16-di(butylidene)-5,17-dioxapentacyclo[9.4.3.01,11.02,10.03,7]octadeca-3(7),12-diene-4,18-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H28O4/c1-3-5-9-17-15-11-12-16-20(19(15)21(25)27-17)24-14-8-7-13-23(16,24)22(26)28-18(24)10-6-4-2/h7,9-10,13,16,20H,3-6,8,11-12,14H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
UHSPLLCHEOVMGH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
380.19875937

> <PUBCHEM_MOLECULAR_FORMULA>
C24H28O4

> <PUBCHEM_MOLECULAR_WEIGHT>
380.5

> <PUBCHEM_SMILES>
CCCC=C1C2=C(C3C(CC2)C45C3(CCC=C4)C(=CCCC)OC5=O)C(=O)O1

> <PUBCHEM_CONNECTIVITY_SMILES>
CCCC=C1C2=C(C3C(CC2)C45C3(CCC=C4)C(=CCCC)OC5=O)C(=O)O1

> <PUBCHEM_CACTVS_TPSA>
52.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
380.19875937

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  19  1
21  23  1
5  9  3
6  14  3
7  10  3
8  12  3

$$$$
