585
  Mrv0541 02241213142D          

 34 37  0  0  0  0            999 V2000
   -2.2676   -1.5827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3048   -0.3452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5531   -1.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5903   -0.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9821   -1.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8387   -1.5827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3048    0.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2676   -3.2327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9821   -2.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5903   -1.5827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1242   -0.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0192    3.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5531   -2.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1242   -1.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7337    2.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3048    2.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5903    0.8923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0192    1.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7337    2.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3048    2.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0192    0.8923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1242    0.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6965   -1.5827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8387   -3.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8387   -0.7577    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1242   -2.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0192    4.1923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5903    3.3673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4482    3.3673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8066   -2.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4193   -3.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3048    4.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1242    2.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1626    2.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  2  0  0  0  0
  2  7  1  0  0  0  0
  3  6  2  0  0  0  0
  3 13  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  5 23  2  0  0  0  0
  6 14  1  0  0  0  0
  7 17  2  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 14  1  0  0  0  0
 11 22  2  0  0  0  0
 11 25  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 27  1  0  0  0  0
 13 24  2  0  0  0  0
 14 26  2  0  0  0  0
 15 19  1  0  0  0  0
 15 29  1  0  0  0  0
 16 20  2  0  0  0  0
 16 28  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 24 26  1  0  0  0  0
 27 32  1  0  0  0  0
 28 33  1  0  0  0  0
 29 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07159

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC(NC2=NC=C(F)C(NC3=CC=C4OC(C)(C)C(=O)NC4=N3)=N2)=CC(OC)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C22H23FN6O5/c1-22(2)20(30)28-19-13(34-22)6-7-16(27-19)26-18-12(23)10-24-21(29-18)25-11-8-14(31-3)17(33-5)15(9-11)32-4/h6-10H,1-5H3,(H3,24,25,26,27,28,29,30)

> <INCHI_KEY>
InChIKey=NHHQJBCNYHBUSI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
45.7293078992861

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
470.171396081

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H23FN6O5

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.84

> <JCHEM_LOGP>
3.626659583666667

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MASS>
470.4536

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.266990526837024

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.570689815994308

> <JCHEM_PKA_STRONGEST_BASIC>
3.5565140975316125

> <JCHEM_POLAR_SURFACE_AREA>
128.75

> <JCHEM_REFRACTIVITY>
122.00460000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.91e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07159

> <DRUG_GROUPS>
experimental

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

$$$$