73804948
  -OEChem-04292400352D

 64 68  0     1  0  0  0  0  0999 V2000
    9.5945   -1.4993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3189    0.5074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1217    2.0983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1907   -0.9893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1984   -2.9893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4702   -3.9959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8568    3.3496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5539    1.7793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6693    4.5476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8167   -1.4888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5984   -4.5476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682   -4.5234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682   -1.5234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -2.4993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4586   -0.9960    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.3266   -1.4926    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.3304   -2.4926    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.4663   -2.9960    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.5984   -2.4993    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.8091    3.0443    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.5037    2.0920    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.3150    1.5074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.4548    0.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8091    3.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7343   -3.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8052    4.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8282   -2.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7343   -4.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8282   -4.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -4.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682   -2.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -4.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -2.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -4.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -3.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -4.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9205   -0.6880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3242   -0.8726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8662   -2.1806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9306   -3.3080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0602   -2.1914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4091    1.4793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7637    1.2238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2405    0.5858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8446   -0.1060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4150    3.1794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7419    3.6645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5909    4.6260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1951    3.9342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7288   -1.2972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7341   -2.6772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0083   -4.3039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7256    3.9556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0915    2.1924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8210   -5.1781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6669    5.1676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2762   -1.1851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5960   -5.1676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154   -1.8688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154   -5.1781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665   -4.3563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 19  1  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3 22  1  0  0  0  0
  3 24  1  0  0  0  0
  4 16  1  0  0  0  0
  4 52  1  0  0  0  0
  5 17  1  0  0  0  0
  5 53  1  0  0  0  0
  6 18  1  0  0  0  0
  6 54  1  0  0  0  0
  7 20  1  0  0  0  0
  7 55  1  0  0  0  0
  8 21  1  0  0  0  0
  8 56  1  0  0  0  0
  9 26  1  0  0  0  0
  9 58  1  0  0  0  0
 10 27  1  0  0  0  0
 10 59  1  0  0  0  0
 11 28  1  0  0  0  0
 11 60  1  0  0  0  0
 12 31  1  0  0  0  0
 12 34  1  0  0  0  0
 13 32  2  0  0  0  0
 14 37  1  0  0  0  0
 14 64  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 15 39  1  0  0  0  0
 16 17  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  1  0  0  0  0
 17 41  1  0  0  0  0
 18 19  1  0  0  0  0
 18 42  1  0  0  0  0
 19 25  1  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  1  0  0  0  0
 20 26  1  0  0  0  0
 21 22  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 30 31  1  0  0  0  0
 30 57  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  2  0  0  0  0
 35 61  1  0  0  0  0
 36 38  2  0  0  0  0
 36 62  1  0  0  0  0
 37 38  1  0  0  0  0
 38 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
73804948

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
860

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
14

> <PUBCHEM_CACTVS_HBOND_DONOR>
9

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAASAAAAA0aIEAAAAAAACRQAAAGgAACAAADFSwmAMwDoAABgCIAqBSAAACCAAkIAAIiAEGCMgdNzaGNRqieWCl4BUPuYfK7PzOIQADCAAIAABCAAYQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[6-[[3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxymethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl]-1,3,7-trihydroxy-xanthen-9-one

> <PUBCHEM_IUPAC_CAS_NAME>
2-[6-[[3,4-dihydroxy-4-(hydroxymethyl)-2-oxolanyl]oxymethyl]-3,4,5-trihydroxy-2-oxanyl]-1,3,7-trihydroxy-9-xanthenone

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]-1,3,7-trihydroxyxanthen-9-one

> <PUBCHEM_IUPAC_NAME>
2-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]-1,3,7-trihydroxyxanthen-9-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[6-[[4-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxymethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]-1,3,7-tris(oxidanyl)xanthen-9-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[6-[(3,4-dihydroxy-4-methylol-tetrahydrofuran-2-yl)oxymethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl]-1,3,7-trihydroxy-xanthone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H26O14/c25-6-24(34)7-36-23(22(24)33)35-5-13-17(29)19(31)20(32)21(38-13)14-10(27)4-12-15(18(14)30)16(28)9-3-8(26)1-2-11(9)37-12/h1-4,13,17,19-23,25-27,29-34H,5-7H2

> <PUBCHEM_IUPAC_INCHIKEY>
RQGJKXKUUWCQNK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-1.8

> <PUBCHEM_EXACT_MASS>
538.13225550

> <PUBCHEM_MOLECULAR_FORMULA>
C24H26O14

> <PUBCHEM_MOLECULAR_WEIGHT>
538.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(C(O1)OCC2C(C(C(C(O2)C3=C(C4=C(C=C3O)OC5=C(C4=O)C=C(C=C5)O)O)O)O)O)O)(CO)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C(C(C(O1)OCC2C(C(C(C(O2)C3=C(C4=C(C=C3O)OC5=C(C4=O)C=C(C=C5)O)O)O)O)O)O)(CO)O

> <PUBCHEM_CACTVS_TPSA>
236

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
538.13225550

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
8

> <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  31  8
12  34  8
15  23  3
19  25  3
22  2  3
25  27  8
25  28  8
27  29  8
28  30  8
29  31  8
29  32  8
30  31  8
32  33  8
33  34  8
33  35  8
34  36  8
35  37  8
36  38  8
37  38  8
16  4  3
17  5  3
18  6  3
20  7  3
21  8  3

$$$$
