131877328
  -OEChem-06252205272D

 50 52  0     1  0  0  0  0  0999 V2000
    6.0682   -2.7500    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    8.6663    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
    6.0682    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682   -1.7500    0.0000 O   0  3  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
   10.3984   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    2.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9343    1.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8003    3.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8003    1.2500    0.0000 C   0  0  3  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
    6.9343   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -1.2500    0.0000 C   0  0  0  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
    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
    6.9343    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3973    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3372    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2634    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2769    2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8784    3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5313    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3372    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    0.8700    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
    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
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 15  1  0  0  0  0
  3 17  1  0  0  0  0
 12  4  1  1  0  0  0
  4 38  1  0  0  0  0
 13  5  1  6  0  0  0
  5 39  1  0  0  0  0
 14  6  1  6  0  0  0
  6 40  1  0  0  0  0
  7 18  2  0  0  0  0
  7 21  1  0  0  0  0
  8 23  1  0  0  0  0
  8 47  1  0  0  0  0
  9 28  1  0  0  0  0
  9 48  1  0  0  0  0
 10 29  1  0  0  0  0
 10 49  1  0  0  0  0
 11 31  1  0  0  0  0
 11 50  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  2  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 42  1  0  0  0  0
 25 29  1  0  0  0  0
 25 43  1  0  0  0  0
 26 30  2  0  0  0  0
 26 44  1  0  0  0  0
 27 28  2  0  0  0  0
 27 45  1  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
 30 46  1  0  0  0  0
M  CHG  2   1  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
131877328

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
578

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAEAAAAAAAAAAAAAAAAAAAAAAA0aIEAAAAAAACR9AAAGgAACAAADBSwmAMwDsAABkCIAqBSAAICCAAkIAAIiAFGiMgdNzaGNR6ieWOl4BUPuYfK7PzOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3R,4S,5R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chromenylium-3-yl]oxytetrahydropyran-3,4,5-triol;chloride

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>R</I>,4<I>S</I>,5<I>R</I>)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxyoxane-3,4,5-triol;chloride

> <PUBCHEM_IUPAC_NAME>
(3R,4S,5R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxyoxane-3,4,5-triol;chloride

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H18O10.ClH/c21-9-4-12(23)10-6-16(30-20-18(27)17(26)14(25)7-28-20)19(29-15(10)5-9)8-1-2-11(22)13(24)3-8;/h1-6,14,17-18,20,25-27H,7H2,(H3-,21,22,23,24);1H/t14-,17+,18-,20?;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
ORTBMTXABUAMJS-LSIKGPDISA-N

> <PUBCHEM_EXACT_MASS>
454.0666745

> <PUBCHEM_MOLECULAR_FORMULA>
C20H19ClO10

> <PUBCHEM_MOLECULAR_WEIGHT>
454.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(C(C(O1)OC2=CC3=C(C=C(C=C3[O+]=C2C4=CC(=C(C=C4)O)O)O)O)O)O)O.[Cl-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@H]([C@@H]([C@H](C(O1)OC2=CC3=C(C=C(C=C3[O+]=C2C4=CC(=C(C=C4)O)O)O)O)O)O)O.[Cl-]

> <PUBCHEM_CACTVS_TPSA>
161

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
454.0666745

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
17  18  8
17  19  8
19  20  8
20  21  8
20  23  8
21  24  8
22  25  8
22  26  8
23  27  8
24  28  8
25  29  8
26  30  8
27  28  8
29  31  8
15  3  3
30  31  8
12  4  5
13  5  6
14  6  6
7  18  8
7  21  8

$$$$
