16758082
  -OEChem-04252406262D

 50 53  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
    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  3  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
    5.2022   -1.2500    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
    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
    8.6663   -3.2500    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
    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
   10.0693   -1.4400    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
    9.2033   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9353   -2.9400    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 12  1  0  0  0  0
  1 15  1  0  0  0  0
 11  2  1  1  0  0  0
  2 23  1  0  0  0  0
  3 17  1  0  0  0  0
  3 42  1  0  0  0  0
  4 22  1  0  0  0  0
  4 43  1  0  0  0  0
  5 24  1  0  0  0  0
  5 46  1  0  0  0  0
  6 23  2  0  0  0  0
  7 26  1  0  0  0  0
  7 47  1  0  0  0  0
  8 30  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 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 12 16  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 37  1  0  0  0  0
 19 24  1  0  0  0  0
 19 38  1  0  0  0  0
 20 25  2  0  0  0  0
 20 39  1  0  0  0  0
 21 22  2  0  0  0  0
 21 40  1  0  0  0  0
 23 27  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 25 41  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 31  1  0  0  0  0
 28 44  1  0  0  0  0
 29 30  2  0  0  0  0
 29 45  1  0  0  0  0
 30 32  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16758082

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
649

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0YMEAAAAAAACRUAAAGgAACAAADBSgmAIwDoAABgCIAiDSCAACCAAkIAAIiAEGiMgNJzKGNRqCeSGlwBULuYfK7PzOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21?/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LSHVYAFMTMFKBA-YMBRHYMPSA-N

> <PUBCHEM_XLOGP3>
1.5

> <PUBCHEM_EXACT_MASS>
442.08999677

> <PUBCHEM_MOLECULAR_FORMULA>
C22H18O10

> <PUBCHEM_MOLECULAR_WEIGHT>
442.4

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

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

> <PUBCHEM_CACTVS_TPSA>
177

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
442.08999677

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  16  3
14  15  8
14  17  8
15  18  8
16  19  8
16  20  8
17  21  8
18  22  8
19  24  8
11  2  5
20  25  8
21  22  8
24  26  8
25  26  8
27  28  8
27  29  8
28  31  8
29  30  8
30  32  8
31  32  8

$$$$