Mrv1909 02092020272D          

 10 10  0  0  0  0            999 V2000
    0.3573   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3573    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  7  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  5  1  0  0  0  0
  6  1  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  6  0  0  0
  8 10  3  0  0  0  0
M  END
> <DATABASE_ID>
DB04737

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB04737

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(S)-mandelonitrile

> <SYNONYMS>
(−)-mandelonitrile; (S)-(−)-mandelonitrile; (S)-Benzaldehyde cyanohydrin; l-mandelonitrile

$$$$