107971
  -OEChem-05251301252D

 50 53  0     1  0  0  0  0  0999 V2000
   12.1292    1.1060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3972    1.0994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1408   -1.8939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8690   -0.8873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4049   -0.9006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8574    2.1127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.0752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.9248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.4248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1369   -0.8939    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0010   -0.3906    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2690   -0.3973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9972    0.6094    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2651    0.6027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8613    1.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    0.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6270    1.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -0.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6270   -0.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6012   -1.2060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0034   -1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2714   -1.0173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9948    1.2294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7294    0.2906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0756    0.5309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4714    1.2227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6789   -2.2019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4047   -0.5752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4073   -1.5206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3931    2.4248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6199    1.7298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0688   -0.7577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6199   -1.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.1952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -2.2348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.0448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14  2  1  6  0  0  0
  2 16  1  0  0  0  0
 10  3  1  6  0  0  0
  3 38  1  0  0  0  0
 11  4  1  1  0  0  0
  4 39  1  0  0  0  0
 12  5  1  1  0  0  0
  5 40  1  0  0  0  0
  6 15  1  0  0  0  0
  6 41  1  0  0  0  0
  7 19  1  0  0  0  0
  7 24  1  0  0  0  0
  8 22  2  0  0  0  0
  9 30  1  0  0  0  0
  9 50  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  6  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 42  1  0  0  0  0
 18 21  2  0  0  0  0
 18 43  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 44  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 45  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 46  1  0  0  0  0
 27 29  2  0  0  0  0
 27 47  1  0  0  0  0
 28 30  2  0  0  0  0
 28 48  1  0  0  0  0
 29 30  1  0  0  0  0
 29 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
107971

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
644

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0YIEAAAAAAACBQAAAGgAACAAADBSwmAMwDoAABgCIAqBSAAACCAAkIAAIiAEGCMgdNzaGNRqieWCl4BUPuYfI7PzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-(4-hydroxyphenyl)-7-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME>
3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3-(4-hydroxyphenyl)chromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-chromone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KYQZWONCHDNPDP-QNDFHXLGSA-N

> <PUBCHEM_XLOGP3_AA>
0.7

> <PUBCHEM_EXACT_MASS>
416.110732

> <PUBCHEM_MOLECULAR_FORMULA>
C21H20O9

> <PUBCHEM_MOLECULAR_WEIGHT>
416.3781

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
146

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
416.110732

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  15  6
16  17  8
16  18  8
17  19  8
18  21  8
19  20  8
14  2  6
20  21  8
20  22  8
22  23  8
23  24  8
25  26  8
25  27  8
26  28  8
27  29  8
28  30  8
29  30  8
10  3  6
11  4  5
12  5  5
7  19  8
7  24  8

$$$$