5321398
  -OEChem-05082409242D

 51 54  0     1  0  0  0  0  0999 V2000
    5.1350   -2.7857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.7857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.7857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.7857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.7857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.7143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.2143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5033    2.7112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7452    5.7836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.7857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -4.2857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -4.2857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -3.2857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -3.2857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -2.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6431    3.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8510    4.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6511    4.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7490    4.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -5.0957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.9757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -3.9757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.6657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.6657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -2.3107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -2.3107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -6.0957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -5.4057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -4.4757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -1.5957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    0.0243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.4043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3105    4.5596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1892    4.5707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0438    3.0150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2809    6.0957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
 15  2  1  1  0  0  0
  2 17  1  0  0  0  0
 11  3  1  1  0  0  0
  3 39  1  0  0  0  0
 12  4  1  6  0  0  0
  4 40  1  0  0  0  0
 13  5  1  6  0  0  0
  5 41  1  0  0  0  0
  6 16  1  0  0  0  0
  6 42  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 24  2  0  0  0  0
  9 28  1  0  0  0  0
  9 50  1  0  0  0  0
 10 31  1  0  0  0  0
 10 51  1  0  0  0  0
 11 12  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  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  1  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 43  1  0  0  0  0
 19 22  2  0  0  0  0
 19 44  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  2  0  0  0  0
 26 29  2  0  0  0  0
 27 47  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 48  1  0  0  0  0
 30 31  2  0  0  0  0
 30 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5321398

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
675

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0YIEAAAAAAACBQAAAGgAACAAADBSwmAMwDoAABgCIAqBSAAACCAAkIAAIiAEGCMgdNzaGNRqieWCl4BUPuYfI7PzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
5,7-dihydroxy-3-[4-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-3-1-9(2-4-11)12-8-29-14-6-10(23)5-13(24)16(14)17(12)25/h1-6,8,15,18-24,26-28H,7H2/t15-,18-,19+,20-,21-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ISQRJFLLIDGZEP-CMWLGVBASA-N

> <PUBCHEM_XLOGP3_AA>
0.9

> <PUBCHEM_EXACT_MASS>
432.10564683

> <PUBCHEM_MOLECULAR_FORMULA>
C21H20O10

> <PUBCHEM_MOLECULAR_WEIGHT>
432.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)OC4C(C(C(C(O4)CO)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O

> <PUBCHEM_CACTVS_TPSA>
166

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
432.10564683

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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  16  5
17  18  8
17  19  8
18  21  8
19  22  8
15  2  5
20  21  8
20  22  8
23  24  8
23  27  8
24  25  8
25  26  8
25  28  8
26  29  8
28  30  8
29  31  8
11  3  5
30  31  8
12  4  6
13  5  6
7  26  8
7  27  8

$$$$