10070992
  -OEChem-04162413532D

 56 60  0     0  0  0  0  0  0999 V2000
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    7.7503   -3.7533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4150   -0.3557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1122    3.0048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5884   -1.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5490   -2.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4150   -3.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0497   -0.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9114   -0.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7976   -3.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3958   -1.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9362    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0190   -3.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4672    2.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2189   -2.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2022   -3.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4535   -2.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5490   -1.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2811   -2.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4150   -1.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5626    3.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2811   -1.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4456    2.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8854    1.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3353    4.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5398    1.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5456    4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3309    3.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7343    3.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1031    3.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5880    2.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9684   -1.8043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1112   -1.4806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4717   -0.2787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6557   -0.3723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3532   -0.8692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3032   -0.3141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3919   -4.0681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8366   -3.3002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8180   -1.5457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 28  1  0  0  0  0
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  4 56  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
  6  7  2  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  8 13  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 14  2  0  0  0  0
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 11 18  1  0  0  0  0
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 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
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 21 23  1  0  0  0  0
 22 26  1  0  0  0  0
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 23 47  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
10070992

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
588

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYMGAAAAAAAABVAAAGgAACAAADASAmAAwBoAABgCAAiBCAAACCAAgIAAIiAAGiIgNJiKGMRqCeCOkwBELuAeAwPAO4AABAAAYQADAAAIAADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15,17,19(27),22,25-dodecaene-5,16,24-triol

> <PUBCHEM_IUPAC_CAS_NAME>
14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15,17,19(27),22,25-dodecaene-5,16,24-triol

> <PUBCHEM_IUPAC_NAME_MARKUP>
14-oxapentacyclo[20.2.2.2<SUP>10,13</SUP>.1<SUP>15,19</SUP>.0<SUP>2,7</SUP>]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15,17,19(27),22,25-dodecaene-5,16,24-triol

> <PUBCHEM_IUPAC_NAME>
14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15,17,19(27),22,25-dodecaene-5,16,24-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15,17,19(27),22,25-dodecaene-5,16,24-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15,17,19(27),22,25-dodecaene-5,16,24-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H24O4/c29-22-9-13-24-21(17-22)8-3-18-4-10-23(11-5-18)32-28-16-20(7-14-26(28)30)2-1-19-6-12-25(24)27(31)15-19/h4-7,9-17,29-31H,1-3,8H2

> <PUBCHEM_IUPAC_INCHIKEY>
JMKSVONWZFVEAI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.5

> <PUBCHEM_EXACT_MASS>
424.16745924

> <PUBCHEM_MOLECULAR_FORMULA>
C28H24O4

> <PUBCHEM_MOLECULAR_WEIGHT>
424.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC2=C(C=CC(=C2)O)C3=C(C=C(CCC4=CC(=C(C=C4)O)OC5=CC=C1C=C5)C=C3)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC2=C(C=CC(=C2)O)C3=C(C=C(CCC4=CC(=C(C=C4)O)OC5=CC=C1C=C5)C=C3)O

> <PUBCHEM_CACTVS_TPSA>
69.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
424.16745924

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
10  14  8
10  17  8
11  16  8
11  18  8
13  24  8
13  25  8
14  16  8
15  22  8
15  27  8
17  18  8
19  21  8
20  23  8
21  23  8
22  26  8
24  29  8
25  30  8
26  31  8
27  32  8
28  29  8
28  30  8
31  32  8
6  19  8
6  7  8
7  20  8

$$$$