1A2
  Mrv0541 02241213032D          

 30 33  0  0  0  0            999 V2000
   -0.8874    1.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5739   -0.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7730   -0.6456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2900    0.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9467   -0.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4891    1.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5188    0.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1459   -0.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5442    0.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1162    0.7416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9171    0.5434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1756   -1.2400    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2603    1.9305    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3154    0.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4855    1.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0575    0.5434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8287   -0.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0278   -0.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8584    0.7416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0872    1.5342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8027   -1.6363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304    0.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2312    0.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8033   -0.2492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5745   -1.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7736   -1.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2016   -0.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1465   -1.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7185   -2.2308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4594    2.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  2 21  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5 12  1  0  0  0  0
  6 11  2  0  0  0  0
  6 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  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
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 28  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  3  0  0  0  0
M  END
> <DATABASE_ID>
DB06879

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN1C2=C(F)C=CC(F)=C2C(N)=NC11CCN(CC1)C(=O)C1=CN=C(CC1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C21H22F2N6O/c1-2-29-18-16(23)6-5-15(22)17(18)19(25)27-21(29)7-9-28(10-8-21)20(30)13-3-4-14(11-24)26-12-13/h5-6,12H,2-4,7-10H2,1H3,(H2,25,27)

> <INCHI_KEY>
QCFIRACCCDFXIP-UHFFFAOYSA-N

> <FORMULA>
C21H22F2N6O

> <MOLECULAR_WEIGHT>
412.4358

> <EXACT_MASS>
412.182315766

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.04061484146019854

> <JCHEM_AVERAGE_POLARIZABILITY>
41.29028976572466

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-({4'-amino-1'-ethyl-5',8'-difluoro-1'H-spiro[piperidine-4,2'-quinazolin]-1-yl}carbonyl)-3,4-dihydropyridine-2-carbonitrile

> <ALOGPS_LOGP>
2.15

> <JCHEM_LOGP>
2.739703622333333

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.626690451282936

> <JCHEM_POLAR_SURFACE_AREA>
98.07999999999998

> <JCHEM_REFRACTIVITY>
108.7911

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06879

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(4'-AMINO-1'-ETHYL-5',8'-DIFLUORO-1'H-SPIRO[PIPERIDINE-4,2'-QUINAZOLINE]-1-YLCARBONYL)PICOLINONITRILE

$$$$