Linustatin
  Mrv2104 06072104302D          

 28 29  0  0  1  0            999 V2000
    7.0944   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3799   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0944   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8089   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9509    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8089   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6655   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3484    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6984    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 21  1  0  0  0  0
  2 18  1  0  0  0  0
  2 22  1  0  0  0  0
 18  3  1  6  0  0  0
  3 23  1  0  0  0  0
 21  4  1  1  0  0  0
  4 25  1  0  0  0  0
 14  5  1  6  0  0  0
 15  6  1  1  0  0  0
 16  7  1  6  0  0  0
 17  8  1  1  0  0  0
 19  9  1  6  0  0  0
 20 10  1  1  0  0  0
 11 24  1  0  0  0  0
 12 28  3  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 22 24  1  6  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001460

> <DATABASE_NAME>
phytohub

> <SMILES>
CC(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=1S/C16H27NO11/c1-16(2,5-17)28-15-13(24)11(22)9(20)7(27-15)4-25-14-12(23)10(21)8(19)6(3-18)26-14/h6-15,18-24H,3-4H2,1-2H3/t6-,7-,8-,9-,10+,11+,12-,13-,14-,15+/m1/s1

> <INCHI_KEY>
FERSMFQBWVBKQK-CXTTVELOSA-N

> <FORMULA>
C16H27NO11

> <MOLECULAR_WEIGHT>
409.388

> <EXACT_MASS>
409.158410693

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.2045167314671e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
38.81215322663193

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
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}propanenitrile

> <ALOGPS_LOGP>
-1.87

> <JCHEM_LOGP>
-3.5227860566666678

> <ALOGPS_LOGS>
-0.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.431836708122043

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.909485677702325

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083422322401

> <JCHEM_POLAR_SURFACE_AREA>
202.32

> <JCHEM_REFRACTIVITY>
87.359

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.02e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
linustatin

> <JCHEM_VEBER_RULE>
0

$$$$