12302276
  -OEChem-09122102162D

 47 49  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
    8.5991    0.3704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.3704    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  3  0  0  0  0  0  0  0  0  0
    4.2690   -2.1296    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010   -2.1296    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -1.1296    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010   -1.1296    0.0000 C   0  0  3  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
    9.4651    0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.8704    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
    6.8671   -3.2496    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
    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
    9.7751    0.3334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    1.1804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1551    1.4073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5790    1.4073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590    0.3334    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
  2 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3 11  1  0  0  0  0
  3 35  1  0  0  0  0
  4 12  1  0  0  0  0
  4 36  1  0  0  0  0
  5 13  1  0  0  0  0
  5 37  1  0  0  0  0
  6 16  1  0  0  0  0
  6 38  1  0  0  0  0
  7 18  1  0  0  0  0
  7 26  1  0  0  0  0
  8 19  1  0  0  0  0
  8 27  1  0  0  0  0
  9 20  1  0  0  0  0
  9 25  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 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 39  1  0  0  0  0
 23 24  2  0  0  0  0
 23 40  1  0  0  0  0
 24 25  1  0  0  0  0
 24 41  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
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12302276

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
554

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0QIAAAAAAAACBAAAAGgAACAAADBSwmAMyDoAABgCIAiDSCAACCAAgIAAIiAAGiMgdNyKEMRqieiKlwBUPqYfA4DwOIQABCAAIQABCAAIQABCAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
6,8-dimethoxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6,8-dimethoxy-7-(3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl)oxy-coumarin

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H20O10/c1-23-8-5-7-3-4-10(19)26-14(7)16(24-2)15(8)27-17-13(22)12(21)11(20)9(6-18)25-17/h3-5,9,11-13,17-18,20-22H,6H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
IKUQEFGEUOOPGY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.3

> <PUBCHEM_EXACT_MASS>
384.10564683

> <PUBCHEM_MOLECULAR_FORMULA>
C17H20O10

> <PUBCHEM_MOLECULAR_WEIGHT>
384.3

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

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

> <PUBCHEM_CACTVS_TPSA>
144

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
384.10564683

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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  3
17  18  8
17  19  8
18  20  8
19  22  8
15  2  3
20  21  8
21  22  8
21  23  8
23  24  8
24  25  8
11  3  3
12  4  3
13  5  3
9  20  8
9  25  8

$$$$
