NMPC 1154-Isoepoxyestafiatin (538991)
 OpenBabel01112405513D

 37 41  0  0  1  0  0  0  0  0999 V2000
   -2.0382   -0.3221   -0.8567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3325    3.1110   -0.4909 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6013    0.3743    0.4268 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2206    0.1639   -1.2007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2180    0.3533    0.1093 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2500    0.7188   -0.1253 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3026    2.1762    0.4005 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5642   -1.1578    0.1762 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0730    2.6828    0.6585 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0494    1.5909    0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2708   -0.1970    0.6324 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8296   -2.2586   -0.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5405   -1.6341    0.1743 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4125    2.7593    1.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4352   -2.6758    0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3986   -1.5539    1.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3154   -1.3234   -1.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1814   -0.1904   -0.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2777   -1.7945   -2.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4663    0.7431   -1.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3198    3.4156    1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6888    1.8714   -0.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6898    1.4409    1.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0620   -0.1881    1.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6004   -1.9690   -1.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4986   -3.1245   -0.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2814   -2.0596    0.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    2.0724    1.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2526    3.0499    0.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0792    3.6572    1.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8118   -3.5800   -0.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2037   -2.9759    1.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9185   -2.5018    1.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7554   -1.6892    2.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1452   -0.8010    1.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5815   -2.5603   -2.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9115   -1.3603   -3.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 18  1  0  0  0  0
  4 18  2  0  0  0  0
  5  6  1  6  0  0  0
  5 10  1  0  0  0  0
  6  7  1  1  0  0  0
  6 20  1  0  0  0  0
  7  9  1  1  0  0  0
  7 14  1  0  0  0  0
  8  5  1  1  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  1  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11  6  1  6  0  0  0
 11 24  1  0  0  0  0
 12 15  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 11  1  1  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
1

>  <PUBCHEM_COMPOUND_CID>
538991

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
542

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAEiQAAaIAAAAkAAAABgASAADQAAAAGgAAAAAADVSggAICCAAABACIAgDSCAAAAAAgAAAAAAEAAEgABBIAIQACAAAFwAAAIIHK6PyOgAAAAAAAAAAAAAAAAAAAAYQADAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3,12-dimethyl-7-methylene-2,9,13-trioxapentacyclo[9.4.0.01,3.06,10.012,14]pentadecan-8-one

>  <PUBCHEM_IUPAC_CAS_NAME>
3,12-dimethyl-7-methylene-2,9,13-trioxapentacyclo[9.4.0.01,3.06,10.012,14]pentadecan-8-one

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3,12-dimethyl-7-methylidene-2,9,13-trioxapentacyclo[9.4.0.0<SUP>1,3</SUP>.0<SUP>6,10</SUP>.0<SUP>12,14</SUP>]pentadecan-8-one

>  <PUBCHEM_IUPAC_NAME>
3,12-dimethyl-7-methylidene-2,9,13-trioxapentacyclo[9.4.0.01,3.06,10.012,14]pentadecan-8-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,12-dimethyl-7-methylidene-2,9,13-trioxapentacyclo[9.4.0.01,3.06,10.012,14]pentadecan-8-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,12-dimethyl-7-methylene-2,9,13-trioxapentacyclo[9.4.0.01,3.06,10.012,14]pentadecan-8-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H18O4/c1-7-8-4-5-13(2)15(19-13)6-9-14(3,18-9)11(15)10(8)17-12(7)16/h8-11H,1,4-6H2,2-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
DQRKUDIDIYSHPH-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.2

>  <PUBCHEM_EXACT_MASS>
262.12050905

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H18O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
262.30

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C4C1(O2)CC5C4(O5)C)OC(=O)C3=C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC12CCC3C(C4C1(O2)CC5C4(O5)C)OC(=O)C3=C

>  <PUBCHEM_CACTVS_TPSA>
51.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
262.12050905

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
7

>  <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>
13  15  3
11  3  3
5  10  3
6  11  3
7  14  3
8  16  3
9  10  3

$$$$
