Mrv1652307301920052D          

 22 23  0  0  0  0            999 V2000
   -0.6958    0.1705    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0205    0.5902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4054    0.5594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6856   -0.6447    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7368    0.1740    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1046    0.1467    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3747   -1.0608    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0170   -1.0370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4497    0.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7334   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0842   -0.6651    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8244    0.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3747   -1.8659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1694    0.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4532    1.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7299   -1.4838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7903   -1.0813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5100    0.1262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8824    0.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1694    1.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8824    1.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5987    0.1740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  6 12  1  1  0  0  0
  7 13  1  1  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  3  0  0  0  0
 11 17  1  6  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
  7 11  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB000836

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H17NO7/c15-5-9(7-2-1-3-8(17)4-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-4,9-14,16-20H,6H2/t9-,10-,11-,12+,13-,14-/m1/s1

> <INCHI_KEY>
KCVXNPDAHDGXFD-YOVYLDAJSA-N

> <FORMULA>
C14H17NO7

> <MOLECULAR_WEIGHT>
311.29

> <EXACT_MASS>
311.100501891

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
29.372157152382574

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-1.1206164559999992

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.208730550536389

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.315240777794665

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810842650186604

> <JCHEM_POLAR_SURFACE_AREA>
143.4

> <JCHEM_REFRACTIVITY>
72.07730000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
zierin

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB000836

> <GENERIC_NAME>
Zierin

$$$$