Mrv0541 02241218222D          

 21 22  0  0  1  0            999 V2000
   -1.0717   -3.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -3.5062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0717   -3.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -3.5062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5006   -3.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -2.2687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7862   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -4.3312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5006   -4.7437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -4.7437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0717   -5.5687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -4.3312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3572   -4.7437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  3  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
  3 20  1  0  0  0  0
 20 21  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB013582

> <DATABASE_NAME>
foodb

> <SMILES>
OC[C@H]1O[C@@H](O[C@H](C#N)C2=CC=CC=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C14H17NO6/c15-6-9(8-4-2-1-3-5-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-5,9-14,16-19H,7H2/t9-,10-,11-,12+,13-,14-/m1/s1

> <INCHI_KEY>
ZKSZEJFBGODIJW-YOVYLDAJSA-N

> <FORMULA>
C14H17NO6

> <MOLECULAR_WEIGHT>
295.2879

> <EXACT_MASS>
295.105587281

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
29.085180853272266

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-phenyl-2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}acetonitrile

> <ALOGPS_LOGP>
-0.56

> <JCHEM_LOGP>
-0.8170511343333331

> <ALOGPS_LOGS>
-1.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.193430953506976

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.207629178674306

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981084265018608

> <JCHEM_POLAR_SURFACE_AREA>
123.17

> <JCHEM_REFRACTIVITY>
70.0964

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.82e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(S)-prunasin

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB013582

> <GENERIC_NAME>
Sambunigrin

$$$$