Mrv1652308141918252D          

 27 29  0  0  1  0            999 V2000
   12.8900  -12.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9224  -11.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5880  -12.9759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1633  -12.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6527  -11.3196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2211  -11.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3181  -12.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4583  -12.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3504  -11.7629    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4872  -11.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0127  -13.0256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0843  -11.3731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8112  -10.9829    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.5058  -11.4158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8399  -10.1599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.2359  -11.0327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.5666   -9.7732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1421   -9.7200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2645  -10.2130    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.9339  -11.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5953   -8.9502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9914   -9.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5080  -11.0634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7170  -11.3637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5880  -13.8009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9819  -11.7383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3025  -14.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  6  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  6  0  0  0
 16 19  1  0  0  0  0
 16 20  1  1  0  0  0
 17 21  1  1  0  0  0
 19 22  1  6  0  0  0
 20 23  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 17 19  1  0  0  0  0
 10 24  1  0  0  0  0
  3 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB093475

> <DATABASE_NAME>
foodb

> <SMILES>
CON1C(=O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC2=C1C=CC(OC)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C16H21NO10/c1-23-7-3-4-8-9(5-7)25-16(14(22)17(8)24-2)27-15-13(21)12(20)11(19)10(6-18)26-15/h3-5,10-13,15-16,18-21H,6H2,1-2H3/t10-,11-,12+,13-,15+,16-/m1/s1

> <INCHI_KEY>
UOASSFRPBORTCT-FFNJBFJXSA-N

> <FORMULA>
C16H21NO10

> <MOLECULAR_WEIGHT>
387.341

> <EXACT_MASS>
387.11654588

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
36.439003470004224

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-4,7-dimethoxy-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1,4-benzoxazin-3-one

> <ALOGPS_LOGP>
-0.53

> <JCHEM_LOGP>
-1.4474636596666661

> <ALOGPS_LOGS>
-1.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.19847688410422

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.206385274237201

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981084922435305

> <JCHEM_POLAR_SURFACE_AREA>
147.38

> <JCHEM_REFRACTIVITY>
85.36610000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.82e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-4,7-dimethoxy-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-1,4-benzoxazin-3-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB093475

> <GENERIC_NAME>
DHMBOA hexose

$$$$