73607
  -OEChem-05052419042D

 56 59  0     1  0  0  0  0  0999 V2000
    5.1350   -0.5870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.5870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.5870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.5870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.5870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6504    2.4272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.0870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6158   -0.5726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1208    2.4921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9976    3.8770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.5870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -2.0870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -2.0870    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -1.0870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -1.0870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -0.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7671    0.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5106    1.9172    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4991    0.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7787    1.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6273    0.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9670    0.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3824    2.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8910    2.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9790    1.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3939    3.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2426    1.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2657    3.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1143    2.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1259    3.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1363    3.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.8970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.7070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.7070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.4670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.4670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -0.1121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -0.1121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.8970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.2070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.2070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0439    1.6010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7044    0.3322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1108    1.0178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4277    0.6314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9053    3.1020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8606    3.7232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2354    1.2772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2729    4.5170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6476    2.0709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7562    3.4824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1458    4.1119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5163    3.5016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5309    3.5608    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
 11  3  1  1  0  0  0
  3 40  1  0  0  0  0
 12  4  1  6  0  0  0
  4 41  1  0  0  0  0
 13  5  1  6  0  0  0
  5 42  1  0  0  0  0
  6 19  1  0  0  0  0
  6 21  1  0  0  0  0
  7 16  1  0  0  0  0
  7 47  1  0  0  0  0
  8 22  2  0  0  0  0
  9 26  1  0  0  0  0
  9 32  1  0  0  0  0
 10 31  1  0  0  0  0
 10 56  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  1  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  2  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  6  0  0  0
 19 43  1  0  0  0  0
 20 22  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 46  1  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
 25 26  2  0  0  0  0
 25 48  1  0  0  0  0
 27 29  1  0  0  0  0
 27 49  1  0  0  0  0
 28 30  2  0  0  0  0
 28 50  1  0  0  0  0
 29 31  2  0  0  0  0
 29 51  1  0  0  0  0
 30 31  1  0  0  0  0
 30 52  1  0  0  0  0
 32 53  1  0  0  0  0
 32 54  1  0  0  0  0
 32 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
73607

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
638

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0aIEAAAAAAACRQAAAGgAACAAADBSwmAMyDoAABgCIAqBSAAACCAAkIAAIiAEGCMgdNzaGNRqieWCl4BUPuQfI7OzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H24O10/c1-29-12-6-15-18(13(25)8-14(30-15)10-2-4-11(24)5-3-10)16(7-12)31-22-21(28)20(27)19(26)17(9-23)32-22/h2-7,14,17,19-24,26-28H,8-9H2,1H3/t14-,17+,19+,20-,21+,22+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NEPMMBQHELYZIW-YMTXFHFDSA-N

> <PUBCHEM_XLOGP3_AA>
0.4

> <PUBCHEM_EXACT_MASS>
448.13694696

> <PUBCHEM_MOLECULAR_FORMULA>
C22H24O10

> <PUBCHEM_MOLECULAR_WEIGHT>
448.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC2=C(C(=O)CC(O2)C3=CC=C(C=C3)O)C(=C1)OC4C(C(C(C(O4)CO)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC2=C(C(=O)C[C@H](O2)C3=CC=C(C=C3)O)C(=C1)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O

> <PUBCHEM_CACTVS_TPSA>
155

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
448.13694696

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

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

$$$$