Mrv0541 02241214492D          

 22 23  0  0  0  0            999 V2000
   -1.5979    0.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8762   -0.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8762   -1.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5979   -1.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3201   -1.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3201   -0.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0418    0.1803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8762    1.4693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1545    1.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1545    0.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5667   -0.2320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4951   -0.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7529    0.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4951    0.6959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7529   -0.6443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2685   -0.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4746   -1.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0418   -1.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0418   -0.2320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4746   -0.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2685    0.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4746    0.6959    0.0000 O   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
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  9  3  0  0  0  0
  9 10  1  0  0  0  0
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 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 15 16  1  0  0  0  0
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 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023349

> <DATABASE_NAME>
chemdb

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

> <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

> <INCHI_KEY>
KCVXNPDAHDGXFD-UHFFFAOYSA-N

> <FORMULA>
C14H17NO7

> <MOLECULAR_WEIGHT>
311.2873

> <EXACT_MASS>
311.100501903

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
29.134968577364333

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.74

> <JCHEM_LOGP>
-1.1206164559999992

> <ALOGPS_LOGS>
-0.96

> <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>
72.0773

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.40e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
Zierin

> <CAS>
645-02-3

> <SYNONYMS>
Holocalin

$$$$