72728334
  -OEChem-04292400012D

 52 54  0     1  0  0  0  0  0999 V2000
    4.2690   -2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    5.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.9050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -4.4050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030   -2.9050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350   -3.9050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350   -2.9050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5369   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    5.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    4.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -4.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -3.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -2.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -2.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -4.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    3.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    5.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    5.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 10  1  0  0  0  0
  2 38  1  0  0  0  0
  3 11  1  0  0  0  0
  3 39  1  0  0  0  0
  4 14  1  0  0  0  0
  4 16  1  0  0  0  0
  5 13  1  0  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 24  2  0  0  0  0
  8 26  1  0  0  0  0
  8 51  1  0  0  0  0
  9 30  1  0  0  0  0
  9 52  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 15  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  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 20  2  0  0  0  0
 18 43  1  0  0  0  0
 19 21  2  0  0  0  0
 19 44  1  0  0  0  0
 20 21  1  0  0  0  0
 20 45  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  3  0  0  0
 22 46  1  0  0  0  0
 23 24  1  0  0  0  0
 23 47  1  0  0  0  0
 24 25  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
 27 29  2  0  0  0  0
 27 48  1  0  0  0  0
 28 30  2  0  0  0  0
 28 49  1  0  0  0  0
 29 30  1  0  0  0  0
 29 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72728334

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
589

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAAABQAAAGgAACAAADBSwmAMwDoAABgCIAqBSAAACCAAkIAAIiAEGCMgdNzaGNRqieWCl4BUPuYfI7KzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(2,4-dihydroxyphenyl)-3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]prop-2-en-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-(2,4-dihydroxyphenyl)-3-[4-[[3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]phenyl]-2-propen-1-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(2,4-dihydroxyphenyl)-3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one

> <PUBCHEM_IUPAC_NAME>
1-(2,4-dihydroxyphenyl)-3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[2,4-bis(oxidanyl)phenyl]-3-[4-[6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(2,4-dihydroxyphenyl)-3-[4-(3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl)oxyphenyl]prop-2-en-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H22O9/c22-10-17-18(26)19(27)20(28)21(30-17)29-13-5-1-11(2-6-13)3-8-15(24)14-7-4-12(23)9-16(14)25/h1-9,17-23,25-28H,10H2

> <PUBCHEM_IUPAC_INCHIKEY>
YNWXJFQOCHMPCK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.7

> <PUBCHEM_EXACT_MASS>
418.12638228

> <PUBCHEM_MOLECULAR_FORMULA>
C21H22O9

> <PUBCHEM_MOLECULAR_WEIGHT>
418.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C=CC(=O)C2=C(C=C(C=C2)O)O)OC3C(C(C(C(O3)CO)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1C=CC(=O)C2=C(C=C(C=C2)O)O)OC3C(C(C(C(O3)CO)O)O)O

> <PUBCHEM_CACTVS_TPSA>
157

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
418.12638228

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  15  3
16  17  8
16  18  8
17  19  8
18  20  8
19  21  8
10  2  3
20  21  8
22  23  1
25  26  8
25  27  8
26  28  8
27  29  8
28  30  8
29  30  8
11  3  3
14  4  3
13  5  3

$$$$
