195481
  -OEChem-04292400292D

 60 63  0     1  0  0  0  0  0999 V2000
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    6.3981   -5.2880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.2638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2685    2.2813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8569    4.7913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6005    1.7980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5928    3.7980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.7880    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3981   -2.2880    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1741   -2.2811    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1821   -1.2395    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.2762    0.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6381   -2.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -4.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0005    2.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7326    2.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7287    3.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9890    5.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4646    2.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9969   -3.2186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1309   -1.8573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7140   -1.9763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7413   -0.4118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0619    0.8631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6660    0.1713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5748   -2.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5858   -1.0549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -4.9426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1164   -0.9372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5904    4.4180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1525    2.8371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 18  1  0  0  0  0
  2 14  1  0  0  0  0
  2 22  1  0  0  0  0
 16  3  1  1  0  0  0
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 17  4  1  6  0  0  0
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  6 23  1  0  0  0  0
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  8 29  1  0  0  0  0
  9 26  1  0  0  0  0
  9 48  1  0  0  0  0
 10 27  2  0  0  0  0
 11 32  1  0  0  0  0
 11 35  1  0  0  0  0
 12 33  1  0  0  0  0
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 13 34  1  0  0  0  0
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 16 17  1  0  0  0  0
 16 39  1  0  0  0  0
 17 18  1  0  0  0  0
 17 40  1  0  0  0  0
 18 20  1  1  0  0  0
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 21 24  2  0  0  0  0
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 33 34  2  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
195481

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
780

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
13

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0aIEAAAAAAACRQAAAGgAACAAADBSgmAIyDoAABgCIAiDSCAACCAAkIAAAiAEGiMgNNzKGNRqCcSMlwBULuYfK7PzOoAABCAAYQABAAAIQADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2S,3R,4R,4aS,10bR)-3,4,8,10-tetrahydroxy-9-methoxy-6-oxo-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-2-yl]methyl 4-hydroxy-3,5-dimethoxy-benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
4-hydroxy-3,5-dimethoxybenzoic acid [(2S,3R,4R,4aS,10bR)-3,4,8,10-tetrahydroxy-9-methoxy-6-oxo-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c][2]benzopyran-2-yl]methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>S</I>,3<I>R</I>,4<I>R</I>,4<I>a</I><I>S</I>,10<I>b</I><I>R</I>)-3,4,8,10-tetrahydroxy-9-methoxy-6-oxo-3,4,4<I>a</I>,10<I>b</I>-tetrahydro-2<I>H</I>-pyrano[3,2-c]isochromen-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate

> <PUBCHEM_IUPAC_NAME>
[(2S,3R,4R,4aS,10bR)-3,4,8,10-tetrahydroxy-9-methoxy-6-oxo-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2S,3R,4R,4aS,10bR)-9-methoxy-3,4,8,10-tetrakis(oxidanyl)-6-oxidanylidene-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-2-yl]methyl 3,5-dimethoxy-4-oxidanyl-benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-hydroxy-3,5-dimethoxy-benzoic acid [(2S,3R,4R,4aS,10bR)-3,4,8,10-tetrahydroxy-6-keto-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyran[3,2-c]isochromen-2-yl]methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H24O13/c1-31-11-4-8(5-12(32-2)15(11)25)22(29)34-7-13-16(26)18(28)21-20(35-13)14-9(23(30)36-21)6-10(24)19(33-3)17(14)27/h4-6,13,16,18,20-21,24-28H,7H2,1-3H3/t13-,16-,18+,20+,21-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GXCBETDJJWPGAQ-PCOXRIKQSA-N

> <PUBCHEM_XLOGP3_AA>
0.3

> <PUBCHEM_EXACT_MASS>
508.12169082

> <PUBCHEM_MOLECULAR_FORMULA>
C23H24O13

> <PUBCHEM_MOLECULAR_WEIGHT>
508.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=CC(=C1O)OC)C(=O)OCC2C(C(C3C(O2)C4=C(C(=C(C=C4C(=O)O3)O)OC)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=CC(=C1O)OC)C(=O)OC[C@H]2[C@@H]([C@H]([C@H]3[C@H](O2)C4=C(C(=C(C=C4C(=O)O3)O)OC)O)O)O

> <PUBCHEM_CACTVS_TPSA>
191

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
508.12169082

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
14  37  5
15  38  6
18  20  5
19  21  8
19  23  8
21  24  8
23  25  8
24  26  8
25  26  8
28  30  8
28  31  8
16  3  5
30  33  8
31  32  8
32  34  8
33  34  8
17  4  6

$$$$
