Mrv1718009051810472D          

 34 37  0  0  0  0            999 V2000
   -3.1601   -0.8877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1266   -0.8877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4457   -1.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4121   -1.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8746   -1.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7312   -0.8877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8411   -1.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1601   -2.5376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8746   -2.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3022   -0.8877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4121   -2.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5555    1.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4457   -2.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0167   -1.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2700    1.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8411    1.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8411   -2.1252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5555   -0.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2700    0.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8411    0.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5555   -0.8877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1266   -2.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5891   -0.8877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7312   -2.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3022   -2.5376    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0167   -2.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5555    2.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1266    1.5873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9845    1.5873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6991   -2.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3118   -2.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8411    2.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4121    1.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6990    1.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  1  1  0  0  0  0
  4  2  2  0  0  0  0
  7  2  1  0  0  0  0
  3  6  2  0  0  0  0
 13  3  1  0  0  0  0
  4 10  1  0  0  0  0
 11  4  1  0  0  0  0
  5  9  1  0  0  0  0
  5 23  2  0  0  0  0
 14  6  1  0  0  0  0
  7 17  2  0  0  0  0
  7 21  1  0  0  0  0
  9  8  1  0  0  0  0
 13  8  1  0  0  0  0
 30  9  1  0  0  0  0
 31  9  1  0  0  0  0
 14 10  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
 22 17  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
 32 27  1  0  0  0  0
 33 28  1  0  0  0  0
 34 29  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>
NHHQJBCNYHBUSI-UHFFFAOYSA-N

> <FORMULA>
C22H23FN6O5

> <MOLECULAR_WEIGHT>
470.4536

> <EXACT_MASS>
470.171396081

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
45.81195713022518

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <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_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.937420715470052

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.89745639445785

> <JCHEM_PKA_STRONGEST_BASIC>
2.7733655364397523

> <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

> <SECONDARY_ACCESSION_NUMBERS>
DB06646

> <DRUG_GROUPS>
experimental; investigational

> <GENERIC_NAME>
Tamatinib

> <SYNONYMS>
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

$$$$