165558
  -OEChem-06191305442D

 55 57  0     1  0  0  0  0  0999 V2000
    6.8671   -2.7500    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    4.2690    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.7500    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    8.6155    1.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3972   -1.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350    3.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010    1.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690    2.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350    1.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6270    0.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6270   -1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -1.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6199   -2.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0688    0.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1488    1.6008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9353   -1.4662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
 18  3  1  6  0  0  0
  3 20  1  0  0  0  0
 14  4  1  6  0  0  0
  4 42  1  0  0  0  0
 15  5  1  1  0  0  0
  5 43  1  0  0  0  0
 16  6  1  1  0  0  0
  6 44  1  0  0  0  0
  7 19  1  0  0  0  0
  7 45  1  0  0  0  0
  8 21  2  0  0  0  0
  8 24  1  0  0  0  0
  9 26  1  0  0  0  0
  9 51  1  0  0  0  0
 10 31  1  0  0  0  0
 10 52  1  0  0  0  0
 11 32  1  0  0  0  0
 11 53  1  0  0  0  0
 12 33  1  0  0  0  0
 12 54  1  0  0  0  0
 13 34  1  0  0  0  0
 13 55  1  0  0  0  0
 14 15  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 18  1  0  0  0  0
 16 37  1  0  0  0  0
 17 19  1  6  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 22 46  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  2  0  0  0  0
 25 28  2  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 47  1  0  0  0  0
 28 33  1  0  0  0  0
 28 48  1  0  0  0  0
 29 32  2  0  0  0  0
 29 49  1  0  0  0  0
 30 31  2  0  0  0  0
 30 50  1  0  0  0  0
 32 34  1  0  0  0  0
 33 34  2  0  0  0  0
M  CHG  2   1  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
165558

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
641

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
9

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAEAAAAAAAAAAAAAAAAAAAAAAA0aIEAAAAAAACR9AAAGgAACAAADBSwmAMwDsAABkCIAqBSAAICCAAkIAAAiAFGiMgdNzaGNR6ieWOl4BUPuYfK7PzOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol;chloride

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3R,4S,5S,6R)-2-[[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-1-benzopyrylium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol;chloride

> <PUBCHEM_IUPAC_NAME>
(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;chloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3R,4S,5S,6R)-2-[5,7-bis(oxidanyl)-2-[3,4,5-tris(oxidanyl)phenyl]chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;chloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3R,4S,5S,6R)-2-[[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-1-benzopyrylium-3-yl]oxy]-6-methylol-tetrahydropyran-3,4,5-triol;chloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H20O12.ClH/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7;/h1-5,15,17-19,21-22,28-30H,6H2,(H4-,23,24,25,26,27);1H/t15-,17-,18+,19-,21-;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZJWIIMLSNZOCBP-BTTVDUMLSA-N

> <PUBCHEM_EXACT_MASS>
500.072154

> <PUBCHEM_MOLECULAR_FORMULA>
C21H21ClO12

> <PUBCHEM_MOLECULAR_WEIGHT>
500.83724

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C(C=C(C(=C1O)O)O)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)OC4C(C(C(C(O4)CO)O)O)O.[Cl-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C(C=C(C(=C1O)O)O)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O.[Cl-]

> <PUBCHEM_CACTVS_TPSA>
202

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
500.072154

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
217

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

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

$$$$