Mrv0541 02241208112D          

 30 32  0  0  0  0            999 V2000
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   -2.8700   -0.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1562   -0.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4440   -0.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4440    0.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1562    1.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7289    1.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0138    0.7640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7289    2.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7289    2.8267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6999    1.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4164    0.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1301    1.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1301    2.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4164   -0.0611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3171   -3.6504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM030069

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC1OC(OC(C#N)C2=CC=CC=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C19H25NO10/c20-6-11(10-4-2-1-3-5-10)28-17-15(14(24)13(23)12(7-21)29-17)30-18-16(25)19(26,8-22)9-27-18/h1-5,11-18,21-26H,7-9H2

> <INCHI_KEY>
UXSSAGLYQCOTML-UHFFFAOYSA-N

> <FORMULA>
C19H25NO10

> <MOLECULAR_WEIGHT>
427.4025

> <EXACT_MASS>
427.147846025

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
41.335585666942194

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.11

> <JCHEM_LOGP>
-2.0935501943333334

> <ALOGPS_LOGS>
-1.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.65069545250297

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.807334112803282

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810844904201037

> <JCHEM_POLAR_SURFACE_AREA>
182.09

> <JCHEM_REFRACTIVITY>
96.7666

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.29e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
(S)-2-Hydroxy-2-phenylacetonitrile O-[b-D-apiosyl-(1->2)-b-D-glucoside]

$$$$