Mrv1718005041818592D          

 30 33  0  0  0  0            999 V2000
   -3.1599    1.2365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8744    0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8744   -0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599   -0.4133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4452   -0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4452    0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7310   -0.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0162   -0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0162    0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7310    1.2365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5889    1.2365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6995   -0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0879   -0.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3019    1.2365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.0008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1269   -0.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8413   -0.0008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8413    0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1269    1.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1269    2.0615    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1269   -1.2383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8413   -1.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8413   -2.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -2.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -2.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -1.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -1.2383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -3.7134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  6  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 20 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  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
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 23  2  0  0  0  0
 27 29  1  0  0  0  0
 25 30  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02099

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1(C)OC2=C(NC1=O)N=C(NC1=NC(NC3=CC(O)=CC(O)=C3)=NC=C1F)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C19H17FN6O4/c1-19(2)17(29)25-16-13(30-19)3-4-14(24-16)23-15-12(20)8-21-18(26-15)22-9-5-10(27)7-11(28)6-9/h3-8,27-28H,1-2H3,(H3,21,22,23,24,25,26,29)

> <INCHI_KEY>
INKHWNUEMSSPNY-UHFFFAOYSA-N

> <FORMULA>
C19H17FN6O4

> <MOLECULAR_WEIGHT>
412.381

> <EXACT_MASS>
412.129531214

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
39.1623950509701

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-({2-[(3,5-dihydroxyphenyl)amino]-5-fluoropyrimidin-4-yl}amino)-2,2-dimethyl-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one

> <ALOGPS_LOGP>
3.32

> <JCHEM_LOGP>
3.4925427373333333

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.565931705708289

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.352753995483702

> <JCHEM_PKA_STRONGEST_BASIC>
2.6582241766755828

> <JCHEM_POLAR_SURFACE_AREA>
141.52

> <JCHEM_REFRACTIVITY>
106.57679999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-({2-[(3,5-dihydroxyphenyl)amino]-5-fluoropyrimidin-4-yl}amino)-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02099

> <NAME>
3,5 benzene diol metabolite of R406

> <UNII>
B5MW0MGI3L

$$$$