Mrv0541 05061310232D          

 35 37  0  0  0  0            999 V2000
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    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM031675

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC1OC(OC2CC(OC3OC(CO)C(O)C(O)C3O)\C(=C\C#N)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H31NO14/c21-2-1-6-7(32-19-17(30)15(28)13(26)9(4-22)34-19)3-8(12(25)11(6)24)33-20-18(31)16(29)14(27)10(5-23)35-20/h1,7-20,22-31H,3-5H2/b6-1-

> <INCHI_KEY>
XJQKQFRVSPIUIR-BHQIHCQQSA-N

> <FORMULA>
C20H31NO14

> <MOLECULAR_WEIGHT>
509.4584

> <EXACT_MASS>
509.174454705

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
47.77417185350456

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1E)-2,3-dihydroxy-4,6-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})cyclohexylidene]acetonitrile

> <ALOGPS_LOGP>
-2.16

> <JCHEM_LOGP>
-5.9683554606666664

> <ALOGPS_LOGS>
-0.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.356752597754962

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.873177191920535

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4981311890869513

> <JCHEM_POLAR_SURFACE_AREA>
263.00999999999993

> <JCHEM_REFRACTIVITY>
108.764

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.29e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1E)-2,3-dihydroxy-4,6-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})cyclohexylidene]acetonitrile

> <JCHEM_VEBER_RULE>
0

> <NAME>
Di-demethylsimmondsin 4-alpha-D-glucoside

> <CAS>
370068-00-1

$$$$