Mrv1718009221819452D          

 33 37  0  0  1  0            999 V2000
   -0.7144    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5550    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0701    3.4575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0701    4.7924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3800    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  6  2  0  0  0  0
 10  6  1  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15  2  1  0  0  0  0
 16 10  2  0  0  0  0
 17 14  2  0  0  0  0
 17 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  1  0  0  0  0
 21 15  1  0  0  0  0
 22 17  1  0  0  0  0
 24 11  1  0  0  0  0
 24 18  2  0  0  0  0
 25 11  1  0  0  0  0
 25 19  1  0  0  0  0
 26 12  2  0  0  0  0
 26 19  1  0  0  0  0
 27 12  1  0  0  0  0
 27 20  2  0  0  0  0
 15 28  1  1  0  0  0
 28 20  1  0  0  0  0
 29 16  1  0  0  0  0
 29 21  2  0  0  0  0
 30 13  1  0  0  0  0
 30 21  1  0  0  0  0
 30 22  1  0  0  0  0
 31 22  2  0  0  0  0
 15 32  1  1  0  0  0
 23 14  1  0  0  0  0
 11 33  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01387

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CC)(NC1=NC=NC2NC(=O)N=C12)C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H18FN7O2/c1-2-14(26-18-17-19(25-11-24-18)29-22(32)28-17)20-27-15-10-6-9-13(23)16(15)21(31)30(20)12-7-4-3-5-8-12/h3-11,14,19H,2H2,1H3,(H,29,32)(H,24,25,26)/t14-,19?/m0/s1

> <INCHI_KEY>
MMFWEWZUIJPIPC-KTQQKIMGSA-N

> <FORMULA>
C22H18FN7O2

> <MOLECULAR_WEIGHT>
431.431

> <EXACT_MASS>
431.150601011

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
41.68914287777587

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-fluoro-2-[(1S)-1-[(8-oxo-8,9-dihydro-4H-purin-6-yl)amino]propyl]-3-phenyl-3,4-dihydroquinazolin-4-one

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
2.3576688173333338

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.669106959958356

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.428861823038218

> <JCHEM_PKA_STRONGEST_BASIC>
2.6892820254470737

> <JCHEM_POLAR_SURFACE_AREA>
110.88

> <JCHEM_REFRACTIVITY>
114.90869999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-fluoro-2-[(1S)-1-[(8-oxo-4,9-dihydropurin-6-yl)amino]propyl]-3-phenylquinazolin-4-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01387

> <NAME>
GS-563117

> <UNII>
W99Y3YHO0I

$$$$