Mrv1718005041818482D          

 33 36  0  0  0  0            999 V2000
   -3.1598    1.2361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8742    0.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8742   -0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1598   -0.4137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4452   -0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4452    0.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -0.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0162   -0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0162    0.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309    1.2361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5888    1.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6993   -0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0878   -0.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3019    1.2361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.0012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1269   -0.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8413   -0.0012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8413    0.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1269    1.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1269    2.0611    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1269   -1.2387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8413   -1.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8413   -2.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -2.8887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2703   -2.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2703   -1.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -1.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9848   -1.2387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -1.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9848   -2.8887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -3.7137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8413   -4.1262    0.0000 C   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
M  END
> <DATABASE_ID>
DBMET02095

> <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)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H21FN6O5/c1-21(2)19(30)27-18-12(33-21)5-6-15(26-18)25-17-11(22)9-23-20(28-17)24-10-7-13(31-3)16(29)14(8-10)32-4/h5-9,29H,1-4H3,(H3,23,24,25,26,27,28,30)

> <INCHI_KEY>
RMDPXHNYYYEJFP-UHFFFAOYSA-N

> <FORMULA>
C21H21FN6O5

> <MOLECULAR_WEIGHT>
456.434

> <EXACT_MASS>
456.155745963

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
44.593758965307536

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.69

> <JCHEM_LOGP>
3.4807655276666667

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.953398523451714

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.017875467586967

> <JCHEM_PKA_STRONGEST_BASIC>
2.7813526100532506

> <JCHEM_POLAR_SURFACE_AREA>
139.75

> <JCHEM_REFRACTIVITY>
117.5223

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.41e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02095

> <NAME>
R529

> <UNII>
JR1IDX058G

$$$$