338716
  -OEChem-04282423452D

 50 52  0     1  0  0  0  0  0999 V2000
    5.1350   -0.1945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.1945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.1945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.1945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.1945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.6945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6158   -0.1802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1208    2.8846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3477   -0.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.1945    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -1.6945    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010   -1.6945    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -0.6945    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010   -0.6945    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030   -0.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7671    1.3298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7787    2.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9670    1.3298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6273    0.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4991    1.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6504    2.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5106    2.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8910    2.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9790    2.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3824    2.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3592    0.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2310    1.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.3145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.3145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.0745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.0745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    0.2804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    0.2804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.8145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.8145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4277    1.0239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6576    3.4396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9053    3.4945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6861    2.2591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9229    3.1034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0786    3.3401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1491   -0.4963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1304    3.5045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5348    0.7492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7715    1.5935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9272    1.8302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3 10  1  0  0  0  0
  3 36  1  0  0  0  0
  4 11  1  0  0  0  0
  4 37  1  0  0  0  0
  5 12  1  0  0  0  0
  5 38  1  0  0  0  0
  6 15  1  0  0  0  0
  6 39  1  0  0  0  0
  7 20  1  0  0  0  0
  7 46  1  0  0  0  0
  8 25  1  0  0  0  0
  8 47  1  0  0  0  0
  9 27  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 22  1  0  0  0  0
 18 24  2  0  0  0  0
 19 25  2  0  0  0  0
 19 40  1  0  0  0  0
 20 21  2  0  0  0  0
 21 23  1  0  0  0  0
 21 27  1  0  0  0  0
 22 23  2  0  0  0  0
 22 41  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  1  0  0  0  0
 24 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 27 28  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
338716

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
558

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAADBUAAAGgAACAAADBSwmAMyDsAABgCIAqBSAAACCAAkIAAAiAEGCMgdNzaGNRqieWCl4BUPuQfI7PzO4AADCAAYAADAAAYQADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[1,6-dihydroxy-3-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2-naphthyl]ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-[1,6-dihydroxy-3-methyl-8-[[3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-2-naphthalenyl]ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[1,6-dihydroxy-3-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]ethanone

> <PUBCHEM_IUPAC_NAME>
1-[1,6-dihydroxy-3-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[8-[6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3-methyl-1,6-bis(oxidanyl)naphthalen-2-yl]ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[1,6-dihydroxy-3-methyl-8-(3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl)oxy-2-naphthyl]ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H22O9/c1-7-3-9-4-10(22)5-11(14(9)16(24)13(7)8(2)21)27-19-18(26)17(25)15(23)12(6-20)28-19/h3-5,12,15,17-20,22-26H,6H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
VJDBDVUFFPRHSF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.9

> <PUBCHEM_EXACT_MASS>
394.12638228

> <PUBCHEM_MOLECULAR_FORMULA>
C19H22O9

> <PUBCHEM_MOLECULAR_WEIGHT>
394.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=CC(=CC(=C2C(=C1C(=O)C)O)OC3C(C(C(C(O3)CO)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=CC(=CC(=C2C(=C1C(=O)C)O)OC3C(C(C(C(O3)CO)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
157

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
394.12638228

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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>
13  15  3
16  17  8
16  19  8
17  18  8
17  20  8
18  22  8
18  24  8
19  25  8
14  2  3
20  21  8
21  23  8
22  23  8
24  25  8
10  3  3
11  4  3
12  5  3

$$$$
