Mrv1909 03172203592D          

 21 22  0  0  0  0            999 V2000
   -0.8250    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    1.0716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.3572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -1.7861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.7861    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 11 12  1  0  0  0  0
  7 18  1  0  0  0  0
  6 19  1  0  0  0  0
 20 21  3  0  0  0  0
  2 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16774

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=CC=C(\C=C(/C#N)C(=O)NC2=CC=CC=C2)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H12N2O3/c17-10-12(8-11-6-7-14(19)15(20)9-11)16(21)18-13-4-2-1-3-5-13/h1-9,19-20H,(H,18,21)/b12-8+

> <INCHI_KEY>
HKHOVJYOELRGMV-XYOKQWHBSA-N

> <FORMULA>
C16H12N2O3

> <MOLECULAR_WEIGHT>
280.283

> <EXACT_MASS>
280.084792254

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.03591356307060645

> <JCHEM_AVERAGE_POLARIZABILITY>
28.786352773325426

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-phenylprop-2-enamide

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
2.7751161359999994

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.962160621910796

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.429044218131784

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9928137762411393

> <JCHEM_POLAR_SURFACE_AREA>
93.35

> <JCHEM_REFRACTIVITY>
80.35260000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bois d,arc

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16774

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Tyrphostin B48

> <SYNONYMS>
AG 494; AG-494; Alpha-Cyano-(3,4-dihydroxy)-N-phenylcinnamide; Tyrphostin AG-494

$$$$