154706391
  -OEChem-06252205322D

 50 53  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
    6.1807   -3.7747    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
    8.2198    0.5597    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
    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
   10.9845   -3.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5929   -2.9657    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5929   -2.9657    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9019   -2.0146    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2839   -2.0146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0609   -0.7275    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.0119   -0.4185    0.0000 C   0  0  3  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
    6.3177   -0.0584    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
    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
    5.7409    1.6048    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
    9.7061   -0.7786    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
    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
    9.2903   -2.7349    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
   10.2413   -2.4259    0.0000 C   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
    3.9805   -2.8687    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
    4.1869   -1.4023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4712   -0.9191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8830   -1.0249    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
    5.9285   -4.3411    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
    7.9575   -2.2573    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
    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
    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
   11.0389   -1.2561    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
   11.5741   -2.9034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 13  1  0  0  0  0
  2 15  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
  5 16  1  0  0  0  0
  5 21  1  0  0  0  0
  6 17  1  0  0  0  0
  6 43  1  0  0  0  0
  7 18  2  0  0  0  0
  8 22  1  0  0  0  0
  8 48  1  0  0  0  0
  9 27  1  0  0  0  0
  9 49  1  0  0  0  0
 10 30  1  0  0  0  0
 10 50  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 17  1  1  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 35  1  0  0  0  0
 16 19  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 20  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 28  1  0  0  0  0
 23 41  1  0  0  0  0
 24 29  2  0  0  0  0
 24 42  1  0  0  0  0
 25 27  1  0  0  0  0
 25 44  1  0  0  0  0
 26 27  2  0  0  0  0
 26 45  1  0  0  0  0
 28 30  2  0  0  0  0
 28 46  1  0  0  0  0
 29 30  1  0  0  0  0
 29 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
154706391

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
608

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAASAAAAA0YIAAAAAAAACRQAAAGgAACAAADBSwmAMwDoAABgCIAqBSAAICCAAkIAAIiAFGCMgdNzaGNR6ieWCl4BUPuQfI7OzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H20O10/c21-7-13-15(25)17(27)20(29-13)30-19-16(26)14-11(24)5-10(23)6-12(14)28-18(19)8-1-3-9(22)4-2-8/h1-6,13,15,17-25,27H,7H2/t13-,15-,17+,18?,19?,20?/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VOIMIDDJWJKELE-JGKORSCLSA-N

> <PUBCHEM_XLOGP3_AA>
0.9

> <PUBCHEM_EXACT_MASS>
420.10564683

> <PUBCHEM_MOLECULAR_FORMULA>
C20H20O10

> <PUBCHEM_MOLECULAR_WEIGHT>
420.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(O4)CO)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4[C@H]([C@@H]([C@H](O4)CO)O)O)O

> <PUBCHEM_CACTVS_TPSA>
166

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
420.10564683

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

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

$$$$
