Mrv1718005041818572D          

 37 40  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
    4.6995   -1.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -2.8884    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
    1.8413   -4.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9850   -3.7131    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2709   -4.1256    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.6993   -4.1254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9851   -4.5379    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
 29 30  1  0  0  0  0
 26 31  1  0  0  0  0
 25 32  1  0  0  0  0
 32 33  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
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 37  2  0  0  0  0
 34 36  2  0  0  0  0
M  CHG  1  35  -1
M  END
> <DATABASE_ID>
DBMET02098

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC(NC2=NC=C(F)C(NC3=NC4=C(OC(C)(C)C(=O)N4)C=C3)=N2)=CC(OC)=C1OS([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H21FN6O8S/c1-21(2)19(29)27-18-12(35-21)5-6-15(26-18)25-17-11(22)9-23-20(28-17)24-10-7-13(33-3)16(14(8-10)34-4)36-37(30,31)32/h5-9H,1-4H3,(H,30,31,32)(H3,23,24,25,26,27,28,29)/p-1

> <INCHI_KEY>
ZXZMCWWGCHBLBI-UHFFFAOYSA-M

> <FORMULA>
C21H20FN6O8S

> <MOLECULAR_WEIGHT>
535.48

> <EXACT_MASS>
535.105284545

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
50.125612639355644

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
0.251863926004283

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.894768116744045

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.577053796662603

> <JCHEM_PKA_STRONGEST_BASIC>
2.6032179577516144

> <JCHEM_POLAR_SURFACE_AREA>
185.95

> <JCHEM_REFRACTIVITY>
126.39239999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.69e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02098

> <NAME>
R529 Sulfate-conjugate

$$$$