64982
  -OEChem-06282408382D

 50 53  0     1  0  0  0  0  0999 V2000
    5.1350   -1.3659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.3659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.3659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.3659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.3659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.8659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.3659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6431    1.6410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.6341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9793    3.1656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.3659    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0010   -2.8659    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -2.8659    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -1.8659    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -1.8659    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -1.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8510    2.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6511    2.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7490    3.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5191    3.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5229    4.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3832    2.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3909    4.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2511    3.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2550    4.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.6759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.4859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.2459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -4.6759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -3.0559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.9859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -0.1759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7466    3.8234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9872    4.4913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3808    2.0559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3933    5.2959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7868    2.8605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7931    4.4805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
 15  2  1  1  0  0  0
  2 18  1  0  0  0  0
 12  3  1  1  0  0  0
  3 38  1  0  0  0  0
 13  4  1  6  0  0  0
  4 39  1  0  0  0  0
 14  5  1  6  0  0  0
  5 40  1  0  0  0  0
  6 17  1  0  0  0  0
  6 42  1  0  0  0  0
  7 17  2  0  0  0  0
  8 21  1  0  0  0  0
  8 25  1  0  0  0  0
  9 20  1  0  0  0  0
  9 44  1  0  0  0  0
 10 23  1  0  0  0  0
 10 45  1  0  0  0  0
 11 24  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  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 36  1  0  0  0  0
 16 17  1  1  0  0  0
 16 37  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 41  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 43  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 46  1  0  0  0  0
 29 31  2  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 32  1  0  0  0  0
 31 49  1  0  0  0  0
 32 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
64982

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
748

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0YIEAAAAAAACBQAAAGgAACAAADBSwmAMwDoAABgCIAqDSCAICCAAkIAAIiAFGiMgdNzaGNR6ieWOl4BUPuQfK7LzOIQABCAAIQABCAAIQABCAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,3<I>S</I>,4<I>S</I>,5<I>R</I>,6<I>S</I>)-6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(2S,3S,4S,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3S,4S,5R,6S)-6-[5,6-bis(oxidanyl)-4-oxidanylidene-2-phenyl-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-4-keto-2-phenyl-chromen-7-yl)oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IKIIZLYTISPENI-ZFORQUDYSA-N

> <PUBCHEM_XLOGP3_AA>
1.1

> <PUBCHEM_EXACT_MASS>
446.08491139

> <PUBCHEM_MOLECULAR_FORMULA>
C21H18O11

> <PUBCHEM_MOLECULAR_WEIGHT>
446.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C2=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

> <PUBCHEM_CACTVS_TPSA>
183

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
446.08491139

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
16  17  5
18  19  8
18  20  8
19  21  8
15  2  5
20  23  8
21  22  8
22  23  8
22  24  8
24  26  8
25  26  8
27  28  8
27  29  8
28  30  8
29  31  8
12  3  5
30  32  8
31  32  8
13  4  6
14  5  6
8  21  8
8  25  8

$$$$
