199472
  -OEChem-04252407572D

 51 54  0     1  0  0  0  0  0999 V2000
    6.0682   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3198    1.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -1.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2644    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323    4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2644    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -0.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9343   -1.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0682    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    0.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -1.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4668    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6697    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154   -2.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2634   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665    0.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865    1.6008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1294    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323    0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9353   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1294   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8013    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9954    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2644    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
 12  2  1  1  0  0  0
  2 24  1  0  0  0  0
  3 18  1  0  0  0  0
  3 42  1  0  0  0  0
  4 23  1  0  0  0  0
  4 43  1  0  0  0  0
  5 25  1  0  0  0  0
  5 46  1  0  0  0  0
  6 26  1  0  0  0  0
  6 47  1  0  0  0  0
  7 24  2  0  0  0  0
  8 27  1  0  0  0  0
  8 48  1  0  0  0  0
  9 31  1  0  0  0  0
  9 49  1  0  0  0  0
 10 32  1  0  0  0  0
 10 50  1  0  0  0  0
 11 33  1  0  0  0  0
 11 51  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 13 16  1  6  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 19  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 38  1  0  0  0  0
 20 26  1  0  0  0  0
 20 39  1  0  0  0  0
 21 25  2  0  0  0  0
 21 40  1  0  0  0  0
 22 23  2  0  0  0  0
 22 41  1  0  0  0  0
 24 28  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 32  1  0  0  0  0
 29 44  1  0  0  0  0
 30 31  2  0  0  0  0
 30 45  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
199472

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
667

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
8

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0YMEAAAAAAACRUAAAGgAACAAADBSgmAIwDoAABgCIAiDSCAACCAAkIAAAiAEGiMgNJzKGNRqCeSGlwBULuYfK7PzOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2S,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-3-yl] 3,4,5-trihydroxybenzoate

> <PUBCHEM_IUPAC_CAS_NAME>
3,4,5-trihydroxybenzoic acid [(2S,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>S</I>,3<I>R</I>)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2<I>H</I>-chromen-3-yl] 3,4,5-trihydroxybenzoate

> <PUBCHEM_IUPAC_NAME>
[(2S,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2S,3R)-5,7-bis(oxidanyl)-2-[3,4,5-tris(oxidanyl)phenyl]-3,4-dihydro-2H-chromen-3-yl] 3,4,5-tris(oxidanyl)benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,4,5-trihydroxybenzoic acid [(2S,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WMBWREPUVVBILR-NQIIRXRSSA-N

> <PUBCHEM_XLOGP3>
1.2

> <PUBCHEM_EXACT_MASS>
458.08491139

> <PUBCHEM_MOLECULAR_FORMULA>
C22H18O11

> <PUBCHEM_MOLECULAR_WEIGHT>
458.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@H]([C@@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O

> <PUBCHEM_CACTVS_TPSA>
197

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
458.08491139

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
13  16  6
15  17  8
15  18  8
16  20  8
16  21  8
17  19  8
18  22  8
19  23  8
12  2  5
20  26  8
21  25  8
22  23  8
25  27  8
26  27  8
28  29  8
28  30  8
29  32  8
30  31  8
31  33  8
32  33  8

$$$$