Mrv1718005151818292D          

 22 25  0  0  0  0            999 V2000
   -1.9916   -1.2731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7230   -0.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0177   -1.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4061   -1.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6919   -2.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0177   -1.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4416   -1.8586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4416   -1.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7230    3.4909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7230    2.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7230    0.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7230   -2.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4638   -3.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6919   -3.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1158   -2.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4416    0.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0177    0.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7230    1.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1557   -0.6165    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1557   -3.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4416    1.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0177    1.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  6  1  0  0  0  0
  3  5  1  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  2  0  0  0  0
  7 12  2  0  0  0  0
  8  7  1  0  0  0  0
  9 10  3  0  0  0  0
 10 18  1  0  0  0  0
 11  2  1  0  0  0  0
 12  3  1  0  0  0  0
 13  1  1  0  0  0  0
 14 13  1  0  0  0  0
 15  4  1  0  0  0  0
 16 11  2  0  0  0  0
 17 11  1  0  0  0  0
 18 22  1  0  0  0  0
 19  8  1  0  0  0  0
 20 13  1  0  0  0  0
 21 16  1  0  0  0  0
 22 17  2  0  0  0  0
 20 15  1  0  0  0  0
 14  5  1  0  0  0  0
  2  8  2  0  0  0  0
 18 21  2  0  0  0  0
M  END
> <DATABASE_ID>
DB14029

> <DATABASE_NAME>
drugbank

> <SMILES>
FC1=C(C=C(C=N1)C1CC2CCC1N2)C1=CC=C(C=C1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C18H16FN3/c19-18-16(12-3-1-11(9-20)2-4-12)7-13(10-21-18)15-8-14-5-6-17(15)22-14/h1-4,7,10,14-15,17,22H,5-6,8H2

> <INCHI_KEY>
HMZQULPVMKITSP-UHFFFAOYSA-N

> <FORMULA>
C18H16FN3

> <MOLECULAR_WEIGHT>
293.345

> <EXACT_MASS>
293.13282569

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
31.363402474865655

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(5-{7-azabicyclo[2.2.1]heptan-2-yl}-2-fluoropyridin-3-yl)benzonitrile

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
3.0593091296666666

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.524670648522685

> <JCHEM_POLAR_SURFACE_AREA>
48.71

> <JCHEM_REFRACTIVITY>
83.6144

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.61e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(5-{7-azabicyclo[2.2.1]heptan-2-yl}-2-fluoropyridin-3-yl)benzonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14029

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Furafylline

> <SYNONYMS>
Furafilina; Furafylline; Furafyllinum

$$$$