Mrv2104 06072104302D          

 43 45  0  0  1  0            999 V2000
    3.5724    2.0625    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
    4.2868    2.4750    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
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    8.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    8.6625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    8.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013    5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.8375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.8375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.8375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  9  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 21  3  0  0  0  0
 11  7  1  0  0  0  0
  7 22  1  0  0  0  0
 12  8  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
 10 33  1  0  0  0  0
 10 30  1  0  0  0  0
 11 34  1  1  0  0  0
 13 11  1  0  0  0  0
 11 31  1  0  0  0  0
 12 35  1  1  0  0  0
 14 12  1  0  0  0  0
 12 32  1  0  0  0  0
 13 36  1  6  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 37  1  6  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 38  1  1  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
 16 39  1  1  0  0  0
 16 18  1  0  0  0  0
 16 26  1  0  0  0  0
 17 40  1  6  0  0  0
 17 19  1  0  0  0  0
 17 27  1  0  0  0  0
 18 41  1  6  0  0  0
 18 20  1  0  0  0  0
 18 28  1  0  0  0  0
 19 42  1  1  0  0  0
 19 29  1  0  0  0  0
 19 31  1  0  0  0  0
 20 43  1  1  0  0  0
 20 30  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001449

> <DATABASE_NAME>
phytohub

> <SMILES>
[H]C(O[C@]1([H])O[C@]([H])(CO[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)(C#N)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10?,11-,12-,13-,14-,15+,16+,17-,18-,19-,20-/m1/s1

> <INCHI_KEY>
XUCIJNAGGSZNQT-SWRVSKMJSA-N

> <FORMULA>
C20H27NO11

> <MOLECULAR_WEIGHT>
457.432

> <EXACT_MASS>
457.158410693

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.214981586910831e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
43.18380001262791

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-phenyl-2-{[(2R,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}acetonitrile

> <ALOGPS_LOGP>
-1.29

> <JCHEM_LOGP>
-2.58788678

> <ALOGPS_LOGS>
-1.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.430406290852224

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.908818353210288

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083422322401

> <JCHEM_POLAR_SURFACE_AREA>
202.31999999999996

> <JCHEM_REFRACTIVITY>
102.50969999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.53e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amygdalin

> <JCHEM_VEBER_RULE>
0

$$$$