Mrv1652307301920052D          
 
 18 18  0  0  1  0            999 V2000
   16.8831   -9.5291    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.1677   -9.1389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8933  -10.3473    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5986   -9.1116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4624   -9.5532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1984  -10.7615    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.5951  -10.7444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3174   -9.5224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4488  -10.3679    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7470   -9.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1984  -11.5762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0363   -9.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3140  -10.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7778  -10.7820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0520   -9.5737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7517   -9.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0329   -8.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3482  -11.1860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  6  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  1  0  0  0
  8 12  1  0  0  0  0
  8 13  1  1  0  0  0
  9 14  1  6  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  3  0  0  0  0
  6  9  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB017849

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C11H19NO6/c1-5(2)6(3-12)17-11-10(16)9(15)8(14)7(4-13)18-11/h5-11,13-16H,4H2,1-2H3/t6-,7-,8-,9+,10-,11-/m1/s1

> <INCHI_KEY>
CQWWASNOGSDPRL-MPVQUNCYSA-N

> <FORMULA>
C11H19NO6

> <MOLECULAR_WEIGHT>
261.274

> <EXACT_MASS>
261.121237336

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
25.507492335364617

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-1.2972210756666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.199438603722836

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.20888349244165

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981084073599132

> <JCHEM_POLAR_SURFACE_AREA>
123.17000000000002

> <JCHEM_REFRACTIVITY>
59.228

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
heterodendrin

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB017849

> <GENERIC_NAME>
Heterodendrin

$$$$