163232756
  -OEChem-04242409032D

 47 49  0     1  0  0  0  0  0999 V2000
    7.2722   -2.2527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6917   -2.2945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3757    1.0139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3764   -0.1836    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.1538    0.7914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1633    1.1137    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2773   -0.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3943    0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6238   -0.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6261   -0.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1783   -0.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3916   -1.7788    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8634   -0.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7773    1.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4133   -1.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9521    2.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7773    1.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4008    0.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2130   -2.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8576   -1.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2112    2.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6930    2.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4735   -0.7959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9096    1.6055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5727    1.3021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0606    0.9336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8224    0.1717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0070   -0.6369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5522   -1.2200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3752   -1.2539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2652   -0.4317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5083    2.1318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6030   -2.6521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1023   -3.3728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8231   -2.8735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4080   -2.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4521   -2.0519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1896    2.9872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4097    2.5865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8104    1.8066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7698    2.2052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4802    3.0328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6526    2.7432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7996   -1.9268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2833    2.5732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5620    3.3688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 45  1  0  0  0  0
  2 15  2  0  0  0  0
  3 18  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 25  1  6  0  0  0
  6  8  1  0  0  0  0
  6 16  1  6  0  0  0
  6 26  1  0  0  0  0
  7 11  2  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  2  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 19  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 17  2  0  0  0  0
 14 33  1  0  0  0  0
 16 21  1  0  0  0  0
 16 23  2  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
163232756

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
706

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAQAAAAAwAAAABAAAAACAAAAAGgAACAAADUSAgAACAAAAAgCIAqBSAAIAAAAgAAAACAFAAEgAABIAAQAAQAAEwAAIAYOKyvCugAAAAAAAAAAAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6aR,7S)-2-hydroxy-7-isopropenyl-2,5-dimethyl-10-methylene-3,6a,7,8,9,10a-hexahydrobenzo[h]azulene-1,4-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(6aR,7S)-2-hydroxy-2,5-dimethyl-10-methylene-7-(1-methylethenyl)-3,6a,7,8,9,10a-hexahydrobenzo[h]azulene-1,4-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(6<I>a</I><I>R</I>,7<I>S</I>)-2-hydroxy-2,5-dimethyl-10-methylidene-7-prop-1-en-2-yl-3,6<I>a</I>,7,8,9,10<I>a</I>-hexahydrobenzo[h]azulene-1,4-dione

> <PUBCHEM_IUPAC_NAME>
(6aR,7S)-2-hydroxy-2,5-dimethyl-10-methylidene-7-prop-1-en-2-yl-3,6a,7,8,9,10a-hexahydrobenzo[h]azulene-1,4-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6aR,7S)-2,5-dimethyl-10-methylidene-2-oxidanyl-7-prop-1-en-2-yl-3,6a,7,8,9,10a-hexahydrobenzo[h]azulene-1,4-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6aR,7S)-2-hydroxy-7-isopropenyl-2,5-dimethyl-10-methylene-3,6a,7,8,9,10a-hexahydrobenz[h]azulene-1,4-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H24O3/c1-10(2)13-7-6-11(3)16-14(13)8-12(4)18(21)15-9-20(5,23)19(22)17(15)16/h8,13-14,16,23H,1,3,6-7,9H2,2,4-5H3/t13-,14-,16?,20?/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DBPPEQIYWCILTJ-GGRHHHIRSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
312.17254462

> <PUBCHEM_MOLECULAR_FORMULA>
C20H24O3

> <PUBCHEM_MOLECULAR_WEIGHT>
312.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2C(CCC(=C)C2C3=C(C1=O)CC(C3=O)(C)O)C(=C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C[C@@H]2[C@H](CCC(=C)C2C3=C(C1=O)CC(C3=O)(C)O)C(=C)C

> <PUBCHEM_CACTVS_TPSA>
54.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
312.17254462

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
12  1  3
4  9  3
5  25  6
6  16  6

$$$$
