Mrv1909 02112011072D          

 11 11  0  0  0  0            999 V2000
    1.4822    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1030   -0.3577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7652    0.4079    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7652    1.2363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0481    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6689    0.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0481   -0.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3859    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6689   -1.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3859   -0.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1030   -1.2363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  3  0  0  0  0
  3  1  1  0  0  0  0
  3  4  1  6  0  0  0
  5  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03430

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H7NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H/t8-/m1/s1

> <INCHI_KEY>
HOOOPXDSCKBLFG-MRVPVSSYSA-N

> <FORMULA>
C8H7NO2

> <MOLECULAR_WEIGHT>
149.1467

> <EXACT_MASS>
149.047678473

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.003502566476214278

> <JCHEM_AVERAGE_POLARIZABILITY>
14.527119351226446

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-hydroxy-2-(4-hydroxyphenyl)acetonitrile

> <ALOGPS_LOGP>
0.73

> <JCHEM_LOGP>
0.6502191896666667

> <ALOGPS_LOGS>
-1.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.96864522714269

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.455435302166578

> <JCHEM_PKA_STRONGEST_BASIC>
-4.195778758403649

> <JCHEM_POLAR_SURFACE_AREA>
64.25

> <JCHEM_REFRACTIVITY>
39.664

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.37e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
decyl formate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03430

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01197

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(S)-4-hydroxymandelonitrile

> <SYNONYMS>
(2S)-Hydroxy(4-hydroxyphenyl)ethanenitrile; 4-Hydroxy-L-mandelonitrile

$$$$