21604673
  -OEChem-04292400082D

 56 60  0     1  0  0  0  0  0999 V2000
    5.1350   -3.4092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.4092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -6.4092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -5.4092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -5.4092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.9092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6431   -0.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.4092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7452    2.1600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5191    1.1359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0175    5.1949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1174    6.7192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.4092    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -4.9092    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -4.9092    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -3.9092    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -3.9092    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -3.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.9092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.9092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.9092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.9092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8510    0.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7490    1.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6511    0.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8772    2.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    3.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0054    4.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8734    3.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0132    2.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1452    2.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2294    4.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2174    5.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1174    5.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.7192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.5292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.5292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.2892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.2892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -2.9343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -2.9343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -6.7192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -6.0292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -6.0292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -2.2192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3105    0.9361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4091    3.9688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0155    1.5334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6095    2.3380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6973    3.8351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6780    5.5008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
 17  2  1  1  0  0  0
  2 19  1  0  0  0  0
 13  3  1  1  0  0  0
  3 44  1  0  0  0  0
 14  4  1  6  0  0  0
  4 45  1  0  0  0  0
 15  5  1  6  0  0  0
  5 46  1  0  0  0  0
  6 18  1  0  0  0  0
  6 47  1  0  0  0  0
  7 22  1  0  0  0  0
  7 27  1  0  0  0  0
  8 21  1  0  0  0  0
  8 51  1  0  0  0  0
  9 26  1  0  0  0  0
  9 28  1  0  0  0  0
 10 27  2  0  0  0  0
 11 30  1  0  0  0  0
 11 36  1  0  0  0  0
 12 36  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  1  1  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 48  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 49  1  0  0  0  0
 25 26  2  0  0  0  0
 25 50  1  0  0  0  0
 26 27  1  0  0  0  0
 28 31  2  0  0  0  0
 28 32  1  0  0  0  0
 29 30  2  0  0  0  0
 29 33  1  0  0  0  0
 29 34  1  0  0  0  0
 30 31  1  0  0  0  0
 31 52  1  0  0  0  0
 32 33  2  0  0  0  0
 32 53  1  0  0  0  0
 33 54  1  0  0  0  0
 34 35  2  0  0  0  0
 34 55  1  0  0  0  0
 35 36  1  0  0  0  0
 35 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21604673

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
904

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0YIECAAAAAACBQAAAGgAACAAADBSwmAMwDoAABgCIAiDSCAICCAAgIAAIiABGiMgdNyKGMR6ieiOlwBUPuYfA4DwOIQABCAAIQABCAAIQABCAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-hydroxy-3-(2-oxochromen-7-yl)oxy-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>
6-hydroxy-3-(2-oxochromen-7-yl)oxy-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]oxy-6-oxidanyl-3-(2-oxidanylidenechromen-7-yl)oxy-chromen-2-one

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H20O12/c25-9-18-20(28)21(29)22(30)24(36-18)35-16-8-15-11(5-13(16)26)6-17(23(31)34-15)32-12-3-1-10-2-4-19(27)33-14(10)7-12/h1-8,18,20-22,24-26,28-30H,9H2/t18-,20-,21+,22-,24-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
TUTZDZAXMZIKAN-BKSKZGTRSA-N

> <PUBCHEM_XLOGP3_AA>
1.1

> <PUBCHEM_EXACT_MASS>
500.09547607

> <PUBCHEM_MOLECULAR_FORMULA>
C24H20O12

> <PUBCHEM_MOLECULAR_WEIGHT>
500.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC2=C1C=CC(=O)O2)OC3=CC4=CC(=C(C=C4OC3=O)OC5C(C(C(C(O5)CO)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC2=C1C=CC(=O)O2)OC3=CC4=CC(=C(C=C4OC3=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
181

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
500.09547607

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <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>
11  30  8
11  36  8
16  18  5
19  20  8
19  21  8
17  2  5
20  22  8
21  24  8
22  23  8
23  24  8
23  25  8
25  26  8
26  27  8
28  31  8
28  32  8
29  30  8
29  33  8
29  34  8
13  3  5
30  31  8
32  33  8
34  35  8
35  36  8
14  4  6
15  5  6
7  22  8
7  27  8

$$$$
