185617
  -OEChem-05251321042D

 51 54  0     1  0  0  0  0  0999 V2000
    4.2690    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6270   -0.4653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6155   -3.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9895    1.0341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0010    1.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350    2.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350    0.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690    2.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6270   -2.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -2.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3972   -0.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651   -0.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3933    0.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1292   -0.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2574    1.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1254    0.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0688   -2.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2675   -1.5925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8552    0.8321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6674   -0.7771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2550    1.6475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5276    0.7262    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
 16  2  1  6  0  0  0
  2 19  1  0  0  0  0
 13  3  1  6  0  0  0
  3 39  1  0  0  0  0
 14  4  1  1  0  0  0
  4 40  1  0  0  0  0
 15  5  1  1  0  0  0
  5 41  1  0  0  0  0
  6 18  1  0  0  0  0
  6 43  1  0  0  0  0
  7 18  2  0  0  0  0
  8 22  1  0  0  0  0
  8 26  1  0  0  0  0
  9 21  1  0  0  0  0
  9 45  1  0  0  0  0
 10 24  1  0  0  0  0
 10 46  1  0  0  0  0
 11 25  2  0  0  0  0
 12 33  1  0  0  0  0
 12 51  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  6  0  0  0
 17 38  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 42  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
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 44  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 47  1  0  0  0  0
 30 32  2  0  0  0  0
 30 48  1  0  0  0  0
 31 33  2  0  0  0  0
 31 49  1  0  0  0  0
 32 33  1  0  0  0  0
 32 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
185617

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
777

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0YIEAAAAAAACBQAAAGgAACAAADBSwmAMwDoAABgCIAqDSCAICCAAkIAAIiAFGiMgdNzaGNR6ieWOl4BUPuQfK7LzOIQABCAAIQABCAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3S,4S,5R,6S)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-7-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3S,4S,5R,6S)-6-[[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-1-benzopyran-7-yl]oxy]-3,4,5-trihydroxy-2-oxanecarboxylic acid

> <PUBCHEM_IUPAC_NAME>
(2S,3S,4S,5R,6S)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3S,4S,5R,6S)-6-[2-(4-hydroxyphenyl)-5,6-bis(oxidanyl)-4-oxidanylidene-chromen-7-yl]oxy-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3S,4S,5R,6S)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-keto-chromen-7-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)10-5-9(23)13-11(31-10)6-12(14(24)15(13)25)32-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-22,24-28H,(H,29,30)/t16-,17-,18+,19-,21+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DJSISFGPUUYILV-ZFORQUDYSA-N

> <PUBCHEM_XLOGP3_AA>
0.8

> <PUBCHEM_EXACT_MASS>
462.079826

> <PUBCHEM_MOLECULAR_FORMULA>
C21H18O12

> <PUBCHEM_MOLECULAR_WEIGHT>
462.36042

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
203

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
462.079826

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
48

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

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

$$$$