4426320
  -OEChem-04282423342D

 35 37  0     1  0  0  0  0  0999 V2000
    3.7230   -0.4117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4786   -0.3379    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3796    0.0960    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5777    0.0960    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3551    1.0709    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0647   -0.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6146   -1.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5929   -1.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9786    1.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6021    1.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9786    1.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3648    1.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9749    0.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8930   -2.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5770    1.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8504    2.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9775   -0.7030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9775    0.2601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6047   -0.5235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1107    1.6407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5765   -0.9743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4666   -0.1522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4192   -2.0945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1665   -1.7346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1166    2.4572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4200    2.1217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5372    2.1217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8407    2.4572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2976   -1.8421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0411   -2.6170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9988    0.8389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7598    1.8859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1514    2.5570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2305    2.0046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  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 18  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  2  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  2  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4426320

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
432

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAaIAAAAAAAAABgAAAADQAAAAGgAAAAAADRSggAIACAAABACIAgDSCAAAAAAgAAAAAAEAAEgABBIAIQACAAAEwAAAIIGKyPCOgAAAAAAAAAAAAAAAAAAAAAAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3,6,9-trimethylene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
3,6,9-trimethylene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
3,6,9-trimethylidene-3<I>a</I>,4,5,6<I>a</I>,7,8,9<I>a</I>,9<I>b</I>-octahydroazuleno[4,5-b]furan-2-one

> <PUBCHEM_IUPAC_NAME>
3,6,9-trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,6,9-trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,6,9-trimethylene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H18O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h11-14H,1-7H2

> <PUBCHEM_IUPAC_INCHIKEY>
NETSQGRTUNRXEO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
230.130679813

> <PUBCHEM_MOLECULAR_FORMULA>
C15H18O2

> <PUBCHEM_MOLECULAR_WEIGHT>
230.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=C1CCC2C(C3C1CCC3=C)OC(=O)C2=C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=C1CCC2C(C3C1CCC3=C)OC(=O)C2=C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
230.130679813

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
5  1  3
3  8  3
4  7  3
6  10  3

$$$$
