Mrv0541 02241210412D          

 25 26  0  0  0  0            999 V2000
   -2.5004   -1.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004   -2.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7868   -2.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7868   -1.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2141   -1.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3596   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3554   -1.4431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3596   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3596    0.6195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0704   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7855   -1.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4991   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4991   -0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0704    1.4417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2128    0.2055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2141   -1.4431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7855   -2.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0690    2.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3540    2.6780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7828    2.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
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  9 12  1  0  0  0  0
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 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB015202

> <DATABASE_NAME>
foodb

> <SMILES>
CC(=O)OCC1OC(OC(C#N)C2=CC(O)=CC=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H19NO8/c1-8(18)23-7-12-13(20)14(21)15(22)16(25-12)24-11(6-17)9-3-2-4-10(19)5-9/h2-5,11-16,19-22H,7H2,1H3

> <INCHI_KEY>
NIVXKMKLZUXGSY-UHFFFAOYSA-N

> <FORMULA>
C16H19NO8

> <MOLECULAR_WEIGHT>
353.324

> <EXACT_MASS>
353.111066589

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
33.38940751134223

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{6-[cyano(3-hydroxyphenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate

> <ALOGPS_LOGP>
-0.09

> <JCHEM_LOGP>
-0.6794910456666665

> <ALOGPS_LOGS>
-1.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.210327213237132

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.315242817024336

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6490863034373886

> <JCHEM_POLAR_SURFACE_AREA>
149.47

> <JCHEM_REFRACTIVITY>
81.2288

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{6-[cyano(3-hydroxyphenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB015202

> <GENERIC_NAME>
6''-O-Acetylholocalin

$$$$