161748
  -OEChem-05082402472D

 50 52  0     0  0  0  0  0  0999 V2000
    2.8660    0.1751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5806   -2.7947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2502    1.1530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1265   -1.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2779   -1.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1265   -0.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4293   -1.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8034    0.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5806    0.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1265    2.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2779    3.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4293   -0.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1265    1.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5806    1.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4293    2.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5806   -1.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4293    1.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5806    3.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3385   -1.8874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7370   -1.1971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8793   -2.2697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6764   -2.2697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7594    0.1748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7169   -0.5142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2609    0.2039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2737    1.0263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7370    2.5071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3385    3.1974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6764    3.5797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8793    3.5797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9662   -0.0149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9662    1.3249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5806    3.7247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.9248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1176   -3.1047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.4449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.2121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.6349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.8618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -2.8048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.4248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -2.8048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 25  1  0  0  0  0
  2 21  1  0  0  0  0
  2 26  1  0  0  0  0
  3 18  1  0  0  0  0
  3 43  1  0  0  0  0
  4 15  2  0  0  0  0
  5 22  1  0  0  0  0
  5 44  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 14  2  0  0  0  0
  9 18  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 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 19  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 17  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 16 20  1  0  0  0  0
 16 22  2  0  0  0  0
 17 20  2  0  0  0  0
 17 23  1  0  0  0  0
 18 21  2  0  0  0  0
 19 21  1  0  0  0  0
 20 40  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
161748

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
467

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASAmAIyBoAABgCIAqBSAAACCAAgIAAIiAEGiIgNJzKGMRqAcCMlwBULuAfI6PyOoAADCAAIQABAAAYQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3,15-dihydroxy-16,17-dimethoxy-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one

> <PUBCHEM_IUPAC_CAS_NAME>
3,15-dihydroxy-16,17-dimethoxy-9-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenone

> <PUBCHEM_IUPAC_NAME_MARKUP>
3,15-dihydroxy-16,17-dimethoxytricyclo[12.3.1.1<SUP>2,6</SUP>]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one

> <PUBCHEM_IUPAC_NAME>
3,15-dihydroxy-16,17-dimethoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
16,17-dimethoxy-3,15-bis(oxidanyl)tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,15-dihydroxy-16,17-dimethoxy-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H24O5/c1-25-20-17-12-14(19(24)21(20)26-2)5-3-4-6-15(22)9-7-13-8-10-18(23)16(17)11-13/h8,10-12,23-24H,3-7,9H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZTSNTUQTNQSIDC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
356.16237386

> <PUBCHEM_MOLECULAR_FORMULA>
C21H24O5

> <PUBCHEM_MOLECULAR_WEIGHT>
356.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C2C=C(CCCCC(=O)CCC3=CC2=C(C=C3)O)C(=C1OC)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C2C=C(CCCCC(=O)CCC3=CC2=C(C=C3)O)C(=C1OC)O

> <PUBCHEM_CACTVS_TPSA>
76

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
356.16237386

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
11  14  8
11  19  8
16  20  8
16  22  8
17  20  8
17  23  8
18  21  8
19  21  8
22  24  8
23  24  8
9  14  8
9  18  8

$$$$