440104
  -OEChem-02112006073D

 18 18  0     1  0  0  0  0  0999 V2000
   -2.1977    1.0594    1.3521 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7200   -0.5039   -0.0437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2688   -1.3168   -0.8264 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3355    0.3790    0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7924    0.6962    0.0254 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5406    1.1674   -0.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1510   -0.7062    0.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9034    0.8706   -0.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5139   -1.0031    0.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3901   -0.2146   -0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6245   -0.4280   -0.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9942    1.5687   -0.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1776    2.0164   -1.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5157   -1.3281    1.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5756    1.4924   -1.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8873   -1.8489    1.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1257    1.3478    1.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1759    0.1428   -0.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 17  1  0  0  0  0
  2 10  1  0  0  0  0
  2 18  1  0  0  0  0
  3 11  3  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  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 10  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03430

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$