5274585
  -OEChem-04182405072D

 52 55  0     1  0  0  0  0  0999 V2000
    5.1350   -1.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.7857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.2143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2308    1.2112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9889    4.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.2143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.7857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.2857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0010   -2.7857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -2.7857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -1.7857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -1.7857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -1.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0910    1.7212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8831    2.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0830    2.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9851    3.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.4057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.1657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.1657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -4.5957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -2.9757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.9057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4236    3.0596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.8343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.5957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5449    3.0707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.4057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6904    1.5150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4532    4.5957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.8343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -2.4057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
 17  2  1  1  0  0  0
  2 20  1  0  0  0  0
 14  3  1  1  0  0  0
  3 40  1  0  0  0  0
 15  4  1  6  0  0  0
  4 41  1  0  0  0  0
 16  5  1  6  0  0  0
  5 42  1  0  0  0  0
  6 19  1  0  0  0  0
  6 43  1  0  0  0  0
  7 21  1  0  0  0  0
  7 24  1  0  0  0  0
  8 19  2  0  0  0  0
  9 22  2  0  0  0  0
 10 26  1  0  0  0  0
 10 49  1  0  0  0  0
 11 31  1  0  0  0  0
 11 50  1  0  0  0  0
 12 32  1  0  0  0  0
 12 51  1  0  0  0  0
 13 34  1  0  0  0  0
 13 52  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  1  0  0  0
 18 39  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  2  0  0  0  0
 25 28  2  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 44  1  0  0  0  0
 28 32  1  0  0  0  0
 28 45  1  0  0  0  0
 29 33  2  0  0  0  0
 29 46  1  0  0  0  0
 30 31  2  0  0  0  0
 30 47  1  0  0  0  0
 32 34  2  0  0  0  0
 33 34  1  0  0  0  0
 33 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5274585

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
830

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
13

> <PUBCHEM_CACTVS_HBOND_DONOR>
8

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0YIEAAAAAAACBQAAAGgAACAAADBSwmAMwDoAABgCIAqDSCAICCAAkIAAIiAFGiMgdNzaGNR6ieWGl4BUPuQfK7LzOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-chromen-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3S,4S,5R,6S)-6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-1-benzopyran-3-yl]oxy]-3,4,5-trihydroxy-2-oxanecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,3<I>S</I>,4<I>S</I>,5<I>R</I>,6<I>S</I>)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(2S,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3S,4S,5R,6S)-6-[2-[3,4-bis(oxidanyl)phenyl]-5,7-bis(oxidanyl)-4-oxidanylidene-chromen-3-yl]oxy-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-keto-chromen-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H18O13/c22-7-4-10(25)12-11(5-7)32-17(6-1-2-8(23)9(24)3-6)18(13(12)26)33-21-16(29)14(27)15(28)19(34-21)20(30)31/h1-5,14-16,19,21-25,27-29H,(H,30,31)/t14-,15-,16+,19-,21+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DUBCCGAQYVUYEU-ZUGPOPFOSA-N

> <PUBCHEM_XLOGP3_AA>
0.6

> <PUBCHEM_EXACT_MASS>
478.07474062

> <PUBCHEM_MOLECULAR_FORMULA>
C21H18O13

> <PUBCHEM_MOLECULAR_WEIGHT>
478.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
224

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
478.07474062

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
18  19  5
17  2  5
20  21  8
20  22  8
22  23  8
23  24  8
23  26  8
24  27  8
25  28  8
25  29  8
26  30  8
27  31  8
28  32  8
29  33  8
14  3  5
30  31  8
32  34  8
33  34  8
15  4  6
16  5  6
7  21  8
7  24  8

$$$$