CJH
  Mrv0541 02241213302D          

 24 25  0  0  0  0            999 V2000
   -2.3125    3.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3125    2.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5980    2.5846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5980    1.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8836    1.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3125    1.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3125    0.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5980    0.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8836    0.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1691    0.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5454    0.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2599    0.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1691   -0.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5454   -1.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2599   -0.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9743   -1.1279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9743   -1.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2599   -2.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6888   -2.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6888   -3.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6888   -4.0154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4033   -1.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1177   -2.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4033   -1.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  3  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07561

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC1=CC(=CC=C1)C1=CC=C(NC(=O)C(\C#N)=C(\C)O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H18N2O3/c1-3-24-17-6-4-5-15(11-17)14-7-9-16(10-8-14)21-19(23)18(12-20)13(2)22/h4-11,22H,3H2,1-2H3,(H,21,23)/b18-13-

> <INCHI_KEY>
RPILZQUCBKIPAZ-AQTBWJFISA-N

> <FORMULA>
C19H18N2O3

> <MOLECULAR_WEIGHT>
322.3578

> <EXACT_MASS>
322.131742452

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.8043690779733371

> <JCHEM_AVERAGE_POLARIZABILITY>
35.385872205913365

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-2-cyano-N-{3'-ethoxy-[1,1'-biphenyl]-4-yl}-3-hydroxybut-2-enamide

> <ALOGPS_LOGP>
3.60

> <JCHEM_LOGP>
3.107396768666667

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.070969334882443

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.385984549537356

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2052045741037007

> <JCHEM_POLAR_SURFACE_AREA>
82.35

> <JCHEM_REFRACTIVITY>
94.76710000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.43e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07561

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2Z)-2-cyano-N-(3'-ethoxybiphenyl-4-yl)-3-hydroxybut-2-enamide

$$$$