Mrv0541 05061307392D          

 27 28  0  0  0  0            999 V2000
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   -5.9202   -4.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7377   -6.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2991   -0.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5853   -5.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0837   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2527   -5.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  1  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
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 27 15  1  0  0  0  0
 27 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM028292

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC(C)(OC1OC(COC2OC(CO)C(O)C2O)C(O)C(O)C1O)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C16H27NO10/c1-3-16(2,6-17)27-15-13(23)11(21)10(20)8(26-15)5-24-14-12(22)9(19)7(4-18)25-14/h7-15,18-23H,3-5H2,1-2H3

> <INCHI_KEY>
NUKMOAMTVXXKKG-UHFFFAOYSA-N

> <FORMULA>
C16H27NO10

> <MOLECULAR_WEIGHT>
393.3863

> <EXACT_MASS>
393.163496089

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
38.57674474569784

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.35

> <JCHEM_LOGP>
-2.3699287196666665

> <ALOGPS_LOGS>
-0.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.489290371809972

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.941381249754418

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981143337099244

> <JCHEM_POLAR_SURFACE_AREA>
182.08999999999997

> <JCHEM_REFRACTIVITY>
85.9205

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.98e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
6'-Apiosyllotaustralin

> <CAS>
170033-25-7

$$$$