6453452
  -OEChem-05082406292D

 53 56  0     1  0  0  0  0  0999 V2000
    4.2690   -1.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.2857    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
    6.8671    1.2143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3648    1.2112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1229    4.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.7857    0.0000 O   0  0  0  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
    5.1350   -2.7857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030   -2.7857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350   -1.7857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -1.7857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0010   -0.2857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8671    0.2143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5369   -1.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    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
    5.1350    1.2143    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
    4.2250    1.7212    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
    8.5991    0.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0171    2.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2170    2.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1191    3.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.4057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.4057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.1657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.1657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -0.5957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469   -0.7487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269   -1.8226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.5957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.9057    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
    7.1962   -1.5957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.8343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5576    3.0596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6788    3.0707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.4057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    0.0243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8243    1.5150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5872    4.5957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681   -1.4757    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
 14  2  1  1  0  0  0
 16  2  1  1  0  0  0
 11  3  1  6  0  0  0
  3 42  1  0  0  0  0
 12  4  1  6  0  0  0
  4 43  1  0  0  0  0
 13  5  1  1  0  0  0
  5 44  1  0  0  0  0
  6 17  1  0  0  0  0
  6 22  1  0  0  0  0
  7 19  2  0  0  0  0
  8 23  1  0  0  0  0
  8 51  1  0  0  0  0
  9 28  1  0  0  0  0
  9 52  1  0  0  0  0
 10 31  1  0  0  0  0
 10 53  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 35  1  0  0  0  0
 15 18  1  6  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 37  1  0  0  0  0
 17 20  1  6  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 21  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 29  1  0  0  0  0
 24 45  1  0  0  0  0
 25 30  2  0  0  0  0
 25 46  1  0  0  0  0
 26 28  1  0  0  0  0
 26 47  1  0  0  0  0
 27 28  2  0  0  0  0
 27 48  1  0  0  0  0
 29 31  2  0  0  0  0
 29 49  1  0  0  0  0
 30 31  1  0  0  0  0
 30 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6453452

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
638

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0aIEAAAAAAACRQAAAGgAACAAADBSwmAMyDoAABgCIAqBSAAICCAAkIAAIiAFGCMgdNzaGNR6ieWCl4BUPuQfI7OzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,3<I>R</I>)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2<I>S</I>,3<I>R</I>,4<I>R</I>,5<I>R</I>,6<I>S</I>)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one

> <PUBCHEM_IUPAC_NAME>
(2R,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-chroman-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H22O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-25,27-28H,1H3/t8-,15-,17+,18+,19+,20-,21-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VQUPQWGKORWZII-WDPYGAQVSA-N

> <PUBCHEM_XLOGP3_AA>
0.7

> <PUBCHEM_EXACT_MASS>
434.12129689

> <PUBCHEM_MOLECULAR_FORMULA>
C21H22O10

> <PUBCHEM_MOLECULAR_WEIGHT>
434.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(C(C(C(O1)OC2C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
166

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
434.12129689

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <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>
15  18  6
17  20  6
14  2  5
16  2  5
20  24  8
20  25  8
21  22  8
21  23  8
22  26  8
23  27  8
24  29  8
25  30  8
26  28  8
27  28  8
29  31  8
11  3  6
30  31  8
12  4  6
13  5  5

$$$$