168165
  -OEChem-09292123572D

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    7.8765    1.2733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -3.0394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 35  1  0  0  0  0
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  2 40  1  0  0  0  0
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 30 71  1  0  0  0  0
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 55 57  1  0  0  0  0
 56 57  1  0  0  0  0
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 57 64  2  0  0  0  0
 58 59  2  0  0  0  0
 60 63  1  0  0  0  0
 60 81  1  0  0  0  0
 61 65  1  0  0  0  0
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 64 84  1  0  0  0  0
 66 67  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
168165

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1960

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
26

> <PUBCHEM_CACTVS_HBOND_DONOR>
16

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB8PgAAAAAAAAAAAAAAAAAAAAAAAAA0YMGDAAAAAACRVAAAGgAACAAADBSgmAIwDoAABgCIAiDSCAACAAAkIAAAiAEGiMgJNzKCNBqCcQElwBULuYfK7PzOoAADCAAYQABAAAYQADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7,8,9,12,13,14,25,26,27,30,31,32,35,36,37,46-hexadecahydroxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone

> <PUBCHEM_IUPAC_CAS_NAME>
7,8,9,12,13,14,25,26,27,30,31,32,35,36,37,46-hexadecahydroxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone

> <PUBCHEM_IUPAC_NAME_MARKUP>
7,8,9,12,13,14,25,26,27,30,31,32,35,36,37,46-hexadecahydroxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.1<SUP>38,42</SUP>.0<SUP>2,20</SUP>.0<SUP>5,10</SUP>.0<SUP>11,16</SUP>.0<SUP>23,28</SUP>.0<SUP>33,45</SUP>.0<SUP>34,39</SUP>]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone

> <PUBCHEM_IUPAC_NAME>
7,8,9,12,13,14,25,26,27,30,31,32,35,36,37,46-hexadecahydroxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7,8,9,12,13,14,25,26,27,30,31,32,35,36,37,46-hexadecakis(oxidanyl)-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7,8,9,12,13,14,25,26,27,30,31,32,35,36,37,46-hexadecahydroxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C41H26O26/c42-8-1-5-12(24(48)21(8)45)13-6(2-9(43)22(46)25(13)49)39(60)65-34-11(4-63-37(5)58)64-38(59)7-3-10(44)23(47)26(50)14(7)15-18-16(28(52)32(56)27(15)51)17-19-20(30(54)33(57)29(17)53)31(55)35(66-41(19)62)36(34)67-40(18)61/h1-3,11,31,34-36,42-57H,4H2

> <PUBCHEM_IUPAC_INCHIKEY>
UDYKDZHZAKSYCO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.9

> <PUBCHEM_EXACT_MASS>
934.07123093

> <PUBCHEM_MOLECULAR_FORMULA>
C41H26O26

> <PUBCHEM_MOLECULAR_WEIGHT>
934.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C2C(C3C4C(C5=C(C(=C(C(=C5C(=O)O4)C6=C(C(=C(C(=C6C(=O)O3)C7=C(C(=C(C=C7C(=O)O2)O)O)O)O)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C2C(C3C4C(C5=C(C(=C(C(=C5C(=O)O4)C6=C(C(=C(C(=C6C(=O)O3)C7=C(C(=C(C=C7C(=O)O2)O)O)O)O)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
455

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
934.07123093

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
67

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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>
970

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
27  1  3
28  2  3
29  3  3
31  37  3
32  33  8
32  38  8
33  34  8
34  41  8
36  39  8
36  44  8
38  42  8
39  43  8
30  4  3
41  42  8
43  47  8
44  50  8
45  49  8
45  52  8
47  50  8
49  54  8
51  53  8
51  60  8
52  58  8
53  61  8
54  59  8
56  57  8
56  62  8
57  64  8
58  59  8
60  63  8
61  65  8
62  66  8
63  65  8
64  67  8
66  67  8

$$$$
