99693
  -OEChem-05302104202D

 39 41  0     1  0  0  0  0  0999 V2000
    5.1350   -0.6296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.6296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.6296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.6296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.6296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6431    2.3772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5191    3.9155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.6296    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -2.1296    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -2.1296    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -1.1296    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -1.1296    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -0.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8510    3.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7490    3.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6511    3.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.9396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.7496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.7496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -1.4396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -0.1547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -0.1547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.9396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.2496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -2.3196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    0.5604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.1804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3105    3.7156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7466    4.5596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13  2  1  1  0  0  0
  2 15  1  0  0  0  0
  9  3  1  1  0  0  0
  3 31  1  0  0  0  0
 10  4  1  6  0  0  0
  4 32  1  0  0  0  0
 11  5  1  6  0  0  0
  5 33  1  0  0  0  0
  6 14  1  0  0  0  0
  6 34  1  0  0  0  0
  7 18  1  0  0  0  0
  7 23  1  0  0  0  0
  8 23  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  1  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 35  1  0  0  0  0
 17 20  2  0  0  0  0
 17 36  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 37  1  0  0  0  0
 21 22  2  0  0  0  0
 21 38  1  0  0  0  0
 22 23  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
99693

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
466

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwPAAAAAAAAAAAAAAAAAAAAAAAAAA0QIAAAAAAAACBAAAAGgAACAAADBSwmAMwDoAABgCIAiDSCAACCAAgIAAIiAAGCMgdNyKEMRqieiClwBUPqYfA4CwOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxycoumarin

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H16O8/c16-6-10-12(18)13(19)14(20)15(23-10)21-8-3-1-7-2-4-11(17)22-9(7)5-8/h1-5,10,12-16,18-20H,6H2/t10-,12-,13+,14-,15-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VPAOSFFTKWUGAD-TVKJYDDYSA-N

> <PUBCHEM_XLOGP3>
-0.7

> <PUBCHEM_EXACT_MASS>
324.08451746

> <PUBCHEM_MOLECULAR_FORMULA>
C15H16O8

> <PUBCHEM_MOLECULAR_WEIGHT>
324.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC2=C1C=CC(=O)O2)OC3C(C(C(C(O3)CO)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC2=C1C=CC(=O)O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

> <PUBCHEM_CACTVS_TPSA>
126

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
324.08451746

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
12  14  5
15  16  8
15  17  8
16  18  8
17  20  8
18  19  8
19  20  8
19  21  8
13  2  5
21  22  8
22  23  8
9  3  5
10  4  6
11  5  6
7  18  8
7  23  8

$$$$
