BCE
  Mrv0541 02241213262D          

 21 22  0  0  0  0            999 V2000
    2.3227   -0.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0372   -1.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0372   -1.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3227   -2.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6083   -1.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6083   -1.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8938   -0.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1793   -1.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5351   -0.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8938    0.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1793    0.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5351    0.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2496    0.4780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2496    1.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5351    1.7155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9641    1.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9641    2.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9641    3.3655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6785    1.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3930    1.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6785    0.4780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  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
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  3  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07443

> <DATABASE_NAME>
drugbank

> <SMILES>
C\C(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H14N2O2/c1-12(20)16(11-18)17(21)19-15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-10,20H,1H3,(H,19,21)/b16-12-

> <INCHI_KEY>
MUVPBAIVOHJDOC-VBKFSLOCSA-N

> <FORMULA>
C17H14N2O2

> <MOLECULAR_WEIGHT>
278.3053

> <EXACT_MASS>
278.105527702

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.7956369461536669

> <JCHEM_AVERAGE_POLARIZABILITY>
30.23978079019924

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.12

> <JCHEM_LOGP>
2.9082600796666664

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.085421428310887

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.409689703209371

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2146064543337847

> <JCHEM_POLAR_SURFACE_AREA>
73.12

> <JCHEM_REFRACTIVITY>
83.5553

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.36e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07443

> <DRUG_GROUPS>
experimental

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

$$$$