Mrv0541 02241215442D          

 28 29  0  0  0  0            999 V2000
    3.3250   -1.5221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6840   -2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5622   -1.2817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5622    0.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2834    1.3618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2834    2.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0046    2.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0046    3.3651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3610   -1.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4403   -1.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8410   -2.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4403   -2.9645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3250   -2.2433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9244   -1.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0429   -1.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6423   -0.8009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8410   -0.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1206    0.9612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8410    1.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8410    2.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5622    2.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5622    3.3651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6423   -2.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1231   -2.9645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1206    2.5638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6423   -3.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6423   -2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6006   -2.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2 27  1  0  0  0  0
  3  4  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB017850

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C16H27NO11/c1-16(2,5-17)28-15-13(11(23)9(21)7(4-19)26-15)27-14-12(24)10(22)8(20)6(3-18)25-14/h6-15,18-24H,3-4H2,1-2H3

> <INCHI_KEY>
STZOICDLLWZNHE-UHFFFAOYSA-N

> <FORMULA>
C16H27NO11

> <MOLECULAR_WEIGHT>
409.3857

> <EXACT_MASS>
409.158410711

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
39.139920527560264

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-methylpropanenitrile

> <ALOGPS_LOGP>
-1.90

> <JCHEM_LOGP>
-3.5227860566666678

> <ALOGPS_LOGS>
-0.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.700587489289653

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.089839570060487

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835766873804

> <JCHEM_POLAR_SURFACE_AREA>
202.31999999999996

> <JCHEM_REFRACTIVITY>
87.35900000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.15e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-methylpropanenitrile

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB017850

> <GENERIC_NAME>
Linustatin

$$$$