Mrv2104 06072104302D          

 21 22  0  0  0  0            999 V2000
   -4.9924   -4.4491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2779   -4.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5635   -4.4491    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8490   -4.0366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345   -4.4491    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4201   -4.0366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4201   -3.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345   -2.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8490   -2.3866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7056   -2.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7056   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0089   -1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7233   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7233   -2.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0089   -3.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345   -5.2741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4201   -5.6866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8490   -5.6866    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8490   -6.5116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5635   -5.2741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2779   -5.6866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  3  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
  3 20  1  0  0  0  0
 20 21  1  6  0  0  0
M  END
> <DATABASE_ID>
PHUB001458

> <DATABASE_NAME>
phytohub

> <SMILES>
OC[C@H]1O[C@@H](OC(C#N)C2=CC=CC=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1/C14H17NO6/c15-6-9(8-4-2-1-3-5-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-5,9-14,16-19H,7H2/t9?,10-,11-,12+,13-,14-/s2

> <INCHI_KEY>
ZKSZEJFBGODIJW-MUJYOKKFNA-N

> <FORMULA>
C14H17NO6

> <MOLECULAR_WEIGHT>
295.291

> <EXACT_MASS>
295.105587271

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-7.1861517439409815e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
29.085180853273357

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.56

> <JCHEM_LOGP>
-0.8170511343333331

> <ALOGPS_LOGS>
-1.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.18913546681197

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.207108673947591

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981084265018608

> <JCHEM_POLAR_SURFACE_AREA>
123.17

> <JCHEM_REFRACTIVITY>
70.0964

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.82e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prulaurasin

> <JCHEM_VEBER_RULE>
0

$$$$