Mrv2104 06072104302D          

 29 30  0  0  0  0            999 V2000
    1.6944    0.7370    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9711    1.1504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6944   -0.0896    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4074    1.1504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2650    0.7370    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9711   -0.5030    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4074   -0.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1136    0.7370    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4548    1.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2650   -0.0896    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9711   -1.3295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8265    1.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1066   -0.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8197    0.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0817    0.6130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4548   -0.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5395    0.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1066   -0.9094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7947    0.1962    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5215    0.6096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7947   -0.6304    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2311    0.1929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5215   -1.0437    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0886   -1.0437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2311   -0.6304    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9441    0.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5215   -1.8705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9441   -1.0437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5779    0.0722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  6  0  0  0
  4  8  1  0  0  0  0
  5  9  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  1  1  0  0  0
  8 12  1  0  0  0  0
  8 13  1  6  0  0  0
  8 14  1  1  0  0  0
  9 15  1  0  0  0  0
 10 16  1  6  0  0  0
 12 17  1  0  0  0  0
 13 18  3  0  0  0  0
 19 15  1  1  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  6  0  0  0
 22 25  1  0  0  0  0
 22 26  1  1  0  0  0
 23 27  1  1  0  0  0
 25 28  1  6  0  0  0
 26 29  1  0  0  0  0
  6 10  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001462

> <DATABASE_NAME>
phytohub

> <SMILES>
CC[C@@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C#N

> <INCHI_IDENTIFIER>
InChI=1/C17H29NO11/c1-3-17(2,6-18)29-16-14(25)12(23)10(21)8(28-16)5-26-15-13(24)11(22)9(20)7(4-19)27-15/h7-16,19-25H,3-5H2,1-2H3/t7-,8-,9-,10-,11+,12+,13-,14-,15-,16+,17-/s2

> <INCHI_KEY>
WOSYVGNDRYBQCQ-UGIFXMCNNA-N

> <FORMULA>
C17H29NO11

> <MOLECULAR_WEIGHT>
423.415

> <EXACT_MASS>
423.174060758

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.2045366725437235e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
40.042192688748514

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-methyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}butanenitrile

> <ALOGPS_LOGP>
-1.63

> <JCHEM_LOGP>
-3.0002636616666676

> <ALOGPS_LOGS>
-0.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.431830436062187

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.909478656385419

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083422322401

> <JCHEM_POLAR_SURFACE_AREA>
202.32

> <JCHEM_REFRACTIVITY>
91.883

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.59e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
neolinustatin

> <JCHEM_VEBER_RULE>
0

$$$$