91029430
  -OEChem-04282423422D

 50 53  0     1  0  0  0  0  0999 V2000
    5.0780   -0.5365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1812   -2.2965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5089   -0.2274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3513   -2.1920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0290    1.0167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5378   -4.0191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.0513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0174    4.0859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3914    4.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690   -1.4875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7690   -1.4875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4600   -0.5365    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690    0.0513    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3568   -2.2965    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690    1.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -3.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0290    3.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    2.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    1.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7991    3.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7953    4.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    2.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6594    4.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5312    3.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5273    4.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6085   -1.3545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0505   -2.0399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3630    0.0759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0263    0.4372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7212   -2.7981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4360   -2.8634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5194   -3.6561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5646   -2.2317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0482   -0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7157   -2.6936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.8613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.6713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2856   -4.5855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4708    1.2184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2571    4.3834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6694    1.9588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6570    5.1988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0693    2.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9295    4.2776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
 11  2  1  6  0  0  0
  2 38  1  0  0  0  0
 12  3  1  1  0  0  0
  3 39  1  0  0  0  0
 14  4  1  6  0  0  0
  4 40  1  0  0  0  0
  5 17  1  0  0  0  0
  5 24  1  0  0  0  0
  6 16  1  0  0  0  0
  6 43  1  0  0  0  0
  7 18  1  0  0  0  0
  7 45  1  0  0  0  0
  8 22  2  0  0  0  0
  9 30  1  0  0  0  0
  9 50  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 31  1  1  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  1  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 18  2  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  2  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 44  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
 26 46  1  0  0  0  0
 27 29  2  0  0  0  0
 27 47  1  0  0  0  0
 28 30  2  0  0  0  0
 28 48  1  0  0  0  0
 29 30  1  0  0  0  0
 29 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91029430

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
659

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAASAAAAAwYIAAAAAAAACBQAAAGgAACAAADBSgmAIwBoAABgCIAqBSAAACCAAkIAAIiAEGCMgNNzaGNRqCcWAl4BULuYfI7PzOIAACCAAIAABAAAQQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
8-[(2S,3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-tetrahydrofuran-2-yl]-7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
8-[(2S,3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-2-oxolanyl]-7-hydroxy-3-(4-hydroxyphenyl)-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
8-[(2<I>S</I>,3<I>R</I>,4<I>R</I>,5<I>R</I>)-5-[(1<I>R</I>)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]-7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one

> <PUBCHEM_IUPAC_NAME>
8-[(2S,3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]-7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
8-[(2S,3R,4R,5R)-5-[(1R)-1,2-bis(oxidanyl)ethyl]-3,4-bis(oxidanyl)oxolan-2-yl]-3-(4-hydroxyphenyl)-7-oxidanyl-chromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
8-[(2S,3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-tetrahydrofuran-2-yl]-7-hydroxy-3-(4-hydroxyphenyl)chromone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H20O9/c22-7-14(25)20-17(27)18(28)21(30-20)15-13(24)6-5-11-16(26)12(8-29-19(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-18,20-25,27-28H,7H2/t14-,17-,18-,20-,21+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ANUVQPJCPQLESC-BUQAOYBGSA-N

> <PUBCHEM_XLOGP3_AA>
0

> <PUBCHEM_EXACT_MASS>
416.11073221

> <PUBCHEM_MOLECULAR_FORMULA>
C21H20O9

> <PUBCHEM_MOLECULAR_WEIGHT>
416.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3C4C(C(C(O4)C(CO)O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3[C@H]4[C@@H]([C@H]([C@H](O4)[C@@H](CO)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
157

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
416.11073221

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
10  31  5
13  34  5
15  17  8
15  18  8
17  19  8
18  20  8
19  21  8
19  22  8
11  2  6
20  21  8
22  23  8
23  24  8
25  26  8
25  27  8
26  28  8
27  29  8
28  30  8
29  30  8
12  3  5
14  4  6
5  17  8
5  24  8

$$$$
