439767
  -OEChem-02092015273D

 17 17  0     1  0  0  0  0  0999 V2000
    1.7558   -1.5851   -0.7566 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9697    1.0407    1.0240 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0517   -0.0753   -0.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3888   -0.2009   -0.6835 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6459   -1.0255    0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8049    0.9925   -0.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9929   -0.9081    0.8550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1520    1.1099   -0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7460    0.1596    0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2791    0.4920    0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5552    0.2077   -1.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0794   -1.8599    0.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3541    1.7405   -1.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4550   -1.6461    1.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7384    1.9415   -0.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7946    0.2516    0.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1639   -2.0161   -1.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 17  1  0  0  0  0
  2 10  3  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  2  0  0  0  0
  6 13  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04737

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NNICRUQPODTGRU-MRVPVSSYSA-N/SDF?record_type=3d

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H/t8-/m1/s1

> <INCHI_KEY>
NNICRUQPODTGRU-MRVPVSSYSA-N

> <FORMULA>
C8H7NO

> <MOLECULAR_WEIGHT>
133.1473

> <EXACT_MASS>
133.052763851

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.6021610740614387e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
13.562543452332239

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-hydroxy-2-phenylacetonitrile

> <ALOGPS_LOGP>
0.68

> <JCHEM_LOGP>
0.9537845113333332

> <ALOGPS_LOGS>
-1.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.08416504317677

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.795286717288064

> <JCHEM_PKA_STRONGEST_BASIC>
-4.20012958493105

> <JCHEM_POLAR_SURFACE_AREA>
44.019999999999996

> <JCHEM_REFRACTIVITY>
37.683099999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.89e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mozenavir

> <JCHEM_VEBER_RULE>
0

$$$$