5273568
  -OEChem-05082420582D

 44 46  0     1  0  0  0  0  0999 V2000
    5.1350   -0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6270    0.6203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3972    0.6308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.3450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -1.8450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -1.8450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -0.8450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -0.8450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6270    2.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    2.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    1.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    0.1299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    0.1299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6199    3.3096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0688    2.4879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550    3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5150    3.6550    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 34  1  0  0  0  0
 12  4  1  6  0  0  0
  4 35  1  0  0  0  0
 13  5  1  6  0  0  0
  5 36  1  0  0  0  0
  6 16  1  0  0  0  0
  6 37  1  0  0  0  0
  7 18  1  0  0  0  0
  7 25  1  0  0  0  0
  8 19  1  0  0  0  0
  8 41  1  0  0  0  0
  9 21  1  0  0  0  0
  9 26  1  0  0  0  0
 10 25  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  1  1  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 22 38  1  0  0  0  0
 23 24  2  0  0  0  0
 23 39  1  0  0  0  0
 24 25  1  0  0  0  0
 24 40  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5273568

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
539

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0QIAAAAAAAACBAAAAGgAACAAADBSwmAMyDoAABgCIAiDSCAACCAAgIAAIiAAGiMgdNyKGMRqieiOlwBUPuYfA4DwOIQABCAAIQABCAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-hydroxy-6-methoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
7-hydroxy-6-methoxy-8-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-1-benzopyran-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-hydroxy-6-methoxy-8-[(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]oxychromen-2-one

> <PUBCHEM_IUPAC_NAME>
7-hydroxy-6-methoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
8-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-methoxy-7-oxidanyl-chromen-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-hydroxy-6-methoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-coumarin

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H18O10/c1-23-7-4-6-2-3-9(18)25-14(6)15(11(7)20)26-16-13(22)12(21)10(19)8(5-17)24-16/h2-4,8,10,12-13,16-17,19-22H,5H2,1H3/t8-,10-,12+,13-,16+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CRSFLLTWRCYNNX-QBNNUVSCSA-N

> <PUBCHEM_XLOGP3_AA>
-0.6

> <PUBCHEM_EXACT_MASS>
370.08999677

> <PUBCHEM_MOLECULAR_FORMULA>
C16H18O10

> <PUBCHEM_MOLECULAR_WEIGHT>
370.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C(=C2C(=C1)C=CC(=O)O2)OC3C(C(C(C(O3)CO)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C(=C2C(=C1)C=CC(=O)O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
155

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
370.08999677

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
14  16  5
17  18  8
17  19  8
18  20  8
19  21  8
15  2  5
20  22  8
20  23  8
21  22  8
23  24  8
24  25  8
11  3  5
12  4  6
13  5  6
7  18  8
7  25  8

$$$$