MFG
  Mrv0541 02241213552D          

 13 13  0  0  0  0            999 V2000
   25.6498   80.9148    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.3643   81.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3643   82.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0788   82.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7933   82.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5077   82.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2222   82.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9367   82.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6511   82.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3656   82.5648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.7933   81.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0788   80.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9367   83.3898    0.0000 C   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
  2 12  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08176

> <DATABASE_NAME>
drugbank

> <SMILES>
FC1=CC=C(CCC(=C)C=N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H12FN/c1-9(8-13)2-3-10-4-6-11(12)7-5-10/h4-8,13H,1-3H2

> <INCHI_KEY>
InChIKey=CFVUPEQWSFCCFT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.93508057446831

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
177.095377594

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H12FN

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(3-carboximidoylbut-3-en-1-yl)-4-fluorobenzene

> <ALOGPS_LOGP>
2.49

> <JCHEM_LOGP>
2.9481862819999995

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MASS>
177.2181

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.516208300026229

> <JCHEM_POLAR_SURFACE_AREA>
23.85

> <JCHEM_REFRACTIVITY>
62.7085

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(3-carboximidoylbut-3-en-1-yl)-4-fluorobenzene

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08176

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1Z)-4-(4-FLUOROPHENYL)-2-METHYLIDENEBUTAN-1-IMINE

$$$$