B14
  Mrv0541 02241213242D          

 28 31  0  0  0  0            999 V2000
   -2.3982   -0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1990   -0.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4278    0.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8558    1.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0550    1.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4829    1.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6821    1.4719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4533    0.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0253    0.0848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8262    0.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0846    2.0664    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1694   -1.1041    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1188    1.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9196    1.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1484    0.2830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5764   -0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2245   -0.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9493    0.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5213    0.6793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7117    2.4627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1781   -0.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9789   -0.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2078   -1.6986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6357   -2.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8349   -2.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6061   -1.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8645   -3.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0933   -3.8783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  2  0  0  0  0
  1 12  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  2  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 27  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  3  0  0  0  0
M  END
> <DATABASE_ID>
DB07405

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC2(CCN(CC2)C(=O)C2=CC=C(N=C2)C#N)NC2=C(F)C=CC(F)=C12

> <INCHI_IDENTIFIER>
InChI=1S/C19H16F2N6O/c20-13-3-4-14(21)16-15(13)17(23)26-19(25-16)5-7-27(8-6-19)18(28)11-1-2-12(9-22)24-10-11/h1-4,10,25H,5-8H2,(H2,23,26)

> <INCHI_KEY>
GIZYIOOBBUHOBS-UHFFFAOYSA-N

> <FORMULA>
C19H16F2N6O

> <MOLECULAR_WEIGHT>
382.3667

> <EXACT_MASS>
382.135365574

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.05134571198409078

> <JCHEM_AVERAGE_POLARIZABILITY>
36.79097767175436

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-({4'-amino-5',8'-difluoro-1'H-spiro[piperidine-4,2'-quinazolin]-1-yl}carbonyl)pyridine-2-carbonitrile

> <ALOGPS_LOGP>
1.94

> <JCHEM_LOGP>
1.7573011370000002

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.877670614445433

> <JCHEM_PKA_STRONGEST_BASIC>
5.74505802588484

> <JCHEM_POLAR_SURFACE_AREA>
107.4

> <JCHEM_REFRACTIVITY>
98.8032

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07405

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(6-CYANO-3-PYRIDYLCARBONYL)-5',8'-DIFLUOROSPIRO[PIPERIDINE-4,2'(1'H)-QUINAZOLINE]-4'-AMINE

$$$$