5490064
  -OEChem-05052406212D

 49 52  0     1  0  0  0  0  0999 V2000
    5.0929   -1.4269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8530   -1.7056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0051   -3.7747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1807   -3.7747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896   -2.3748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2198    0.5597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3667   -0.3674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7935    1.2848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1519    3.9245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4003   -1.1387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9845   -3.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5929   -2.9657    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5929   -2.9657    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2839   -2.0146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9019   -2.0146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3328   -1.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0609   -0.7275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0119   -0.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3177   -0.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5256    0.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4767    1.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7551   -1.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7409    1.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7089    2.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7061   -0.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5472   -2.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9496    2.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9402    2.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4493   -1.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2903   -2.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2413   -2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9805   -2.8687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3114   -3.5181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1869   -1.4023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3403   -2.4531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6239   -1.1582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8442   -1.3239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2573   -4.3411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9285   -4.3411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3008    2.4290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8350   -0.1721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9575   -2.2573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4873    3.0384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1614   -3.3413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3280    1.6943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6928    4.3411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5292   -0.5322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5741   -2.9034    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
 12  3  1  1  0  0  0
  3 38  1  0  0  0  0
 13  4  1  6  0  0  0
  4 39  1  0  0  0  0
  5 16  1  0  0  0  0
  5 40  1  0  0  0  0
  6 18  1  0  0  0  0
  6 21  1  0  0  0  0
  7 19  2  0  0  0  0
  8 23  1  0  0  0  0
  8 46  1  0  0  0  0
  9 28  1  0  0  0  0
  9 47  1  0  0  0  0
 10 29  1  0  0  0  0
 10 48  1  0  0  0  0
 11 31  1  0  0  0  0
 11 49  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  1  6  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  2  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 41  1  0  0  0  0
 25 29  1  0  0  0  0
 25 42  1  0  0  0  0
 26 30  2  0  0  0  0
 26 43  1  0  0  0  0
 27 28  2  0  0  0  0
 27 44  1  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
 30 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5490064

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
711

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAASAAAAAwYIAAAAAAAACBQAAAGgAACAAADBSwmAMwDoAABgCIAqBSAAICCAAkIAAIiAFGiMgdNzaGNR6ieWGl4BUPuQfI7LzOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chromen-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[(2<I>S</I>,3<I>R</I>,4<I>R</I>,5<I>S</I>)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one

> <PUBCHEM_IUPAC_NAME>
3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[3,4-bis(oxidanyl)phenyl]-3-[(2S,3R,4R,5S)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxy-5,7-bis(oxidanyl)chromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chromone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H18O11/c21-6-13-15(26)17(28)20(30-13)31-19-16(27)14-11(25)4-8(22)5-12(14)29-18(19)7-1-2-9(23)10(24)3-7/h1-5,13,15,17,20-26,28H,6H2/t13-,15-,17+,20-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BDCDNTVZSILEOY-UXYNSRGZSA-N

> <PUBCHEM_XLOGP3_AA>
1

> <PUBCHEM_EXACT_MASS>
434.08491139

> <PUBCHEM_MOLECULAR_FORMULA>
C20H18O11

> <PUBCHEM_MOLECULAR_WEIGHT>
434.3

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

> <PUBCHEM_CACTVS_TPSA>
186

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
434.08491139

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

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

$$$$